Molecule FYI-1007681

A

Molecule Summary:

ID: FYI-1007681
Names:
InChIKey: AZYBNXOGXCANBA-LLVKDONJSA-N
SMILES: CCC[C@H](CC(=O)O)n3c(=O)c2c(C)nc1ccccc1c2c3=O

Received at FYIcenter.com on: 2024-03-12

Molecule ID: FYI-1007681 Edit

Molecule Structure InChIKey: AZYBNXOGXCANBA-LLVKDONJSA-N

Molecule Structure SMILES String: CCC[C@H](CC(=O)O)n3c(=O)c2c(C)nc1ccccc1c2c3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007681
FYIcenter.com

 24 26  0  0  1  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   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
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    8.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    8.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    9.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    9.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    8.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    7.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    7.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    4.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    7.5668    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  3  1  0  0  0  0
  5  4  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
  4  9  1  1  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
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 21 20  2  0  0  0  0
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 22 21  1  0  0  0  0
 22  9  1  0  0  0  0
 23 22  2  0  0  0  0
 24 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007681-3D
FYIcenter.com

 42 44  0     1  0  0  0  0  0999 V2000
   -0.3183   -1.0433   -2.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251    1.2059    1.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -2.7880    1.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -2.9726   -0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    0.0245   -0.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397    0.9459    1.5774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.1605   -0.6095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4231    1.1959   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088   -0.9994    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.0482   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939    0.6210    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -0.4369   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    0.6768    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    2.0899   -1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -0.2422   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139    1.1065    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    0.2898    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743    3.4287   -2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -2.3431    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -0.9141   -1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    1.8359    3.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    0.1263    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -1.0597   -1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -0.5391   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -0.7200   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6003    1.5846   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4275    3.9721   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    4.0502   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1122   -1.3305   -2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057    1.1965    3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    2.1412    3.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    2.7413    2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.5242    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -1.5777   -2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -0.6483   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -3.6587    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 42  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
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 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
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 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-17, 1253👍, 0💬