Molecule FYI-1013757

A

Molecule Summary:

ID: FYI-1013757
Names:
InChIKey: YUEJPLNJOPFIJC-INIZCTEOSA-M
SMILES: Cc3ccc(C(=O)c2c(C)c(C#N)c(=O)n([C@@H](C)c1ccccc1)c2[O-])cc3

Received at FYIcenter.com on: 2025-01-23

Molecule ID: FYI-1013757 Edit

Molecule Structure InChIKey: YUEJPLNJOPFIJC-INIZCTEOSA-M

Molecule Structure SMILES String: Cc3ccc(C(=O)c2c(C)c(C#N)c(=O)n([C@@H](C)c1ccccc1)c2[O-])cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013757
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6374    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
    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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  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
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 16 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  6  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 27 26  3  0  0  0  0
 28 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013757-3D
FYIcenter.com

 47 49  0  0  1  0  0  0  0  0999 V2000
   -5.2452    6.7883    8.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009    5.3853    8.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    4.3926    8.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    3.1000    8.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743    2.7793    7.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007    1.4007    6.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138    0.4863    7.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1868    1.1261    5.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379   -0.1931    4.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648   -1.3215    5.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0623   -0.4341    3.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4933   -1.7135    3.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8235   -2.7821    2.7332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677    0.6320    2.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845    0.3619    1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5259    1.8780    2.9109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5629    2.9960    1.9053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4235    2.8251    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9718    3.2137    1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2351    3.2339   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5359    3.4222   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5908    3.6001    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3484    3.6051    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0480    3.4224    2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    2.0751    4.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4772    5.0602    7.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051    6.8749    9.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6148    4.6196    9.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    2.3473    8.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8180   -1.8465    5.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4363    3.0811   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7181    3.4173   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6022    3.7277   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1659    3.7414    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8626    3.4290    3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4541    3.5434    6.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1774    5.8286    7.0584 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
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 16  1  0  0  0  0
 17 37  1  1  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  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
$$$$

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2025-02-16, 792👍, 0💬