Molecule FYI-1008685

A

Molecule Summary:

ID: FYI-1008685
Names:
InChIKey: DDZRUODSSKHPJU-SSDVNMTOSA-N
SMILES: Cc3ccc(/C=N/c1sc(C)c(C)c1C(=O)NCc2ccco2)cc3

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008685 Edit

Molecule Structure InChIKey: DDZRUODSSKHPJU-SSDVNMTOSA-N

Molecule Structure SMILES String: Cc3ccc(/C=N/c1sc(C)c(C)c1C(=O)NCc2ccco2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1008685
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.1507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2812    2.4914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355    4.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9670    5.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2581    6.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5896    7.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    8.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8402    9.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1313   10.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5087    9.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    5.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5  4  1  0  0  0  0
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  7  6  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
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 14  4  2  0  0  0  0
 15 14  1  0  0  0  0
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 23 19  1  0  0  0  0
 24 14  1  0  0  0  0
 24  2  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008685-3D
FYIcenter.com

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4142   -0.1074    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -0.0321    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    1.1383    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    1.1959    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830    0.0812    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611    0.1257    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    1.1918   -0.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    1.2009   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423    0.2388    0.8651 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7796    0.8532    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0941    0.3734    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6174    2.5607   -1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1094    2.0058   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624    2.9524   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1973    3.2777   -2.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    3.5219   -1.6879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496    4.4865   -2.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    3.7968   -3.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    3.3176   -4.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    2.7240   -5.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    2.8959   -4.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    3.5569   -3.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1528   -1.1406    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7486   -0.8971   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8812   -0.8079    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9894   -0.4292    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7121   -0.0071   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6291    1.2003    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6176    2.2581   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0327    2.6095   -4.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -1.9623    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -2.0565    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 11 33  1  0  0  0  0
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 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
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 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
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 22 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-04-29, 853👍, 0💬