Molecule FYI-1002276

A

Molecule Summary:

ID: FYI-1002276
Names:
InChIKey: BPAYGNSXAQCMAJ-WXJWRJBYSA-N
SMILES: O/N=C\\1O[C@@H]([O-])c2noc(I)[n+]12

Received at FYIcenter.com on: 2023-02-17

Molecule ID: FYI-1002276 Edit

Molecule Structure InChIKey: BPAYGNSXAQCMAJ-WXJWRJBYSA-N

Molecule Structure SMILES String: O/N=C\1O[C@@H]([O-])c2noc(I)[n+]12

Download SDF Download SVG Structure in 2D SDF:

FYI-1002276
FYIcenter.com

 12 13  0  0  1  0  0  0  0  0999 V2000
    0.4789    0.8940    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    0.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    3.3205    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7039    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    2.2529    0.0000 N   0  3  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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 12  2  2  0  0  0  0
 12  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002276-3D
FYIcenter.com

 14 15  0  0  1  0  0  0  0  0999 V2000
    1.4092   -0.2820    0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.0407    0.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    1.1393   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445    1.5112   -0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.7009   -1.4886 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8439    2.3211   -2.6538 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9552    3.0550   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    4.0956   -2.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145    3.6701   -1.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    2.4336   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298    1.5522   -0.8396 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    2.0637   -1.1238 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4212   -1.1476    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    3.4773   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  1  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
$$$$

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2023-03-17, 180👍, 0💬