Molecule FYI-1007343

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A

Molecule Summary:

ID: FYI-1007343
Names:
InChIKey: BKRUGSQZWNZAHO-UHFFFAOYSA-N
SMILES: CC(C)Cc1ccc(C(C)C(=O)O)c(N)c1

Received at FYIcenter.com on: 2024-02-16

Molecule ID: FYI-1007343 Edit

Molecule Structure InChIKey: BKRUGSQZWNZAHO-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc1ccc(C(C)C(=O)O)c(N)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1007343
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 O   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    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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
    4.8498    2.8000    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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 N   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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  2  0  0  0  0
 15  6  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007343-3D
FYIcenter.com

 35 35  0     1  0  0  0  0  0999 V2000
   -4.7921    0.0823    0.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    0.0429    1.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887    2.3260   -0.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.3174   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -0.2781    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -0.2193    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -0.1121   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.0844   -0.7164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3769    1.0681   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605    1.0145    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -1.3996    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    0.9182   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528   -0.4282    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -1.3459   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -1.2831   -1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    0.0159    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193   -1.2041   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    0.5815    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -1.1625    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    0.7968   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    1.9353    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359   -2.3665    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    0.9206   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    0.9363   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    1.8431   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -0.4977   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -1.3244    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.4421    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -2.2876   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473   -2.2045   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -1.4577   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -1.0962   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    2.4163   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    3.1653   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915    0.1495    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 35  1  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 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
M  END
$$$$

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2024-02-28, 1343👍, 0💬