Molecule FYI-1005656

A

Molecule Summary:

ID: FYI-1005656
Names:
InChIKey: DZIUIQRMTGJEEC-UHFFFAOYSA-N
SMILES: CN(C)C1=S[Fe]2346(C#[O+])(S1)C5=C2C3C4=C56

Received at FYIcenter.com on: 2023-11-09

Molecule ID: FYI-1005656 Edit

Molecule Structure InChIKey: DZIUIQRMTGJEEC-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)C1=S[Fe]2346(C#[O+])(S1)C5=C2C3C4=C56

Download SDF Download SVG Structure in 2D SDF:

FYI-1005656
FYIcenter.com

 15 20  0  0  0  0  0  0  0  0999 V2000
    4.4779    1.7147    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    1.1865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    2.2426    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    0.1649    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.9562    2.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    2.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    2.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    3.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  3  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005656-3D
FYIcenter.com

 22 27  0  0  0  0  0  0  0  0999 V2000
    5.9460    1.5833    7.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    0.9094    6.9802 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    0.8954    8.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    0.2239    5.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.7553    5.6512 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -4.5971    2.6342 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.0318    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686    0.8296    1.1888 O   0  3  0  0  0  0  0  0  0  0  0  0
    5.6281   -0.6384    5.2096 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -1.7144    4.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -0.5450    3.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -0.1984    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -2.0140    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -2.7493    2.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    2.0146    8.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237    2.3852    6.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643    0.8853    6.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    1.4206    8.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -0.1326    8.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.3683    7.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.2925    5.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    0.1592    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  3  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  3  0  0  0  0
 10 11  2  3  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  3  0  0  0
M  END
$$$$

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2023-11-13, 1329👍, 0💬