Molecule FYI-1007151

A

Molecule Summary:

ID: FYI-1007151
Names:
InChIKey: YOLKMCNWUNPDGN-UHFFFAOYSA-N
SMILES: C[N+]13CC(=O)O[B-]1(c2ccoc2)OC(=O)C3

Received at FYIcenter.com on: 2024-02-05

Molecule ID: FYI-1007151 Edit

Molecule Structure InChIKey: YOLKMCNWUNPDGN-UHFFFAOYSA-N

Molecule Structure SMILES String: C[N+]13CC(=O)O[B-]1(c2ccoc2)OC(=O)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007151
FYIcenter.com

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.1563    3.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    2.4249    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    2.0282    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    5.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    2.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.2125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7976    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14  2  1  0  0  0  0
 13  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007151-3D
FYIcenter.com

 26 28  0  0  1  0  0  0  0  0999 V2000
    0.9813   -0.0266   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    0.0314   -0.0008 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.9303    1.3786    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708    1.6780   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608    2.6802   -0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    0.8053   -1.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.2314   -1.3704 B   0  5  3  0  0  0  0  0  0  0  0  0
    2.2766   -0.2281   -2.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    0.8224   -3.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    0.3499   -4.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -0.9009   -4.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -1.2769   -3.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -1.5051   -1.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -1.9492    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -2.9731    0.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -1.0515    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    0.7705   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.1221    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -1.0122   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    1.4242    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    2.1739    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    1.8155   -2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    0.9097   -4.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -2.2631   -3.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -0.6855    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -1.6372    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  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
 16 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-18, 149👍, 0💬