Molecule FYI-1013647

A

Molecule Summary:

ID: FYI-1013647
Names:
InChIKey: KMWIPXLIKIAZMT-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O

Received at FYIcenter.com on: 2025-01-20

Molecule ID: FYI-1013647 Edit

Molecule Structure InChIKey: KMWIPXLIKIAZMT-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013647
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.8747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013647-3D
FYIcenter.com

 49 49  0     0  0  0  0  0  0999 V2000
   -3.3951   -0.0108    0.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -0.0026   -1.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408    0.0095    1.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136    0.0015    0.9203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919   -2.5161    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    2.5065    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -1.2094   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    1.2064   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.0046    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    0.0077   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -1.2033   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    1.2126   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -3.7133   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -2.6584   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068   -2.7598    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    2.7401   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860    2.6418    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    3.7127   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    0.0150   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    0.0179    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    0.0067   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528   -2.0989   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    2.1137   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544   -4.6666   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7583    3.7405   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1387    2.0208   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5067    1.9503    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    4.6602   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210    3.7292    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    3.7376   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3045   -0.8557   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7647   -0.8620    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8517    0.0177    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9571   -0.8112    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9657    0.8168    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 46  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
$$$$

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2025-02-16, 1216👍, 0💬