Molecule FYI-1002275

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Molecule Summary:

ID: FYI-1002275
Names:
InChIKey: BPAYGNSXAQCMAJ-CBABADBVSA-N
SMILES: O/N=C\\1O[C@H]([O-])c2noc(I)[n+]12

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

Molecule ID: FYI-1002275 Edit

Molecule Structure InChIKey: BPAYGNSXAQCMAJ-CBABADBVSA-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-1002275
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  6  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-1002275-3D
FYIcenter.com

 14 15  0  0  1  0  0  0  0  0999 V2000
    1.2663   -0.2175   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    0.0678   -0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    0.7382    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069    1.0361    1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    1.6567    2.5492 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7211    0.7418    3.3650 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8343    1.8787    2.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    2.5515    3.8258 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    2.2660    3.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    1.4928    2.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    0.9657    1.4692 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.2723    1.9435 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.7732   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    2.6315    2.4046 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  7  1  0  0  0  0
  5  6  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, 728👍, 0💬