Molecule FYI-1013229

A

Molecule Summary:

ID: FYI-1013229
Names:
InChIKey: QQLDUAREXRIMNR-RGVLZGJSSA-N
SMILES: COc4cc(/C=N/NC(=O)C23CC1CC(CC(C1)C2)C3)ccc4O

Received at FYIcenter.com on: 2024-11-26

Molecule ID: FYI-1013229 Edit

Molecule Structure InChIKey: QQLDUAREXRIMNR-RGVLZGJSSA-N

Molecule Structure SMILES String: COc4cc(/C=N/NC(=O)C23CC1CC(CC(C1)C2)C3)ccc4O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013229
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
   10.3261    6.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601    5.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601    4.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940    4.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940    2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    4.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    2.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3261    2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3261    4.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    4.7447    0.0000 O   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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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
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 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
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 19 11  1  0  0  0  0
 20 15  1  0  0  0  0
 20 11  1  0  0  0  0
 21  5  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23  3  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013229-3D
FYIcenter.com

 48 51  0     0  0  0  0  0  0999 V2000
   -1.5638   -2.3170   -0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    1.5988    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492   -1.0609    0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.2019   -0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -0.6886   -0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -0.4019   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    1.1783   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638    1.2179    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947   -0.7373    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    0.4635   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    0.5023    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -1.4446    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6249    0.1270   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5870    0.1666    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -1.0920   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0082   -0.1079   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610    0.9108   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -1.4425    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    0.5949    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726   -1.7582    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7425    2.9352   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  2  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
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  4 40  1  0  0  0  0
  5 17  2  0  0  0  0
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  8 26  1  0  0  0  0
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  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 13 35  1  0  0  0  0
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 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
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 22 44  1  0  0  0  0
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 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
$$$$

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2024-12-18, 751👍, 0💬