Molecule FYI-1002272

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A

Molecule Summary:

ID: FYI-1002272
Names:
InChIKey: BPAYGNSXAQCMAJ-GQCTYLIASA-N
SMILES: O/N=C\\1OC([O-])c2noc(I)[n+]12

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

Molecule ID: FYI-1002272 Edit

Molecule Structure InChIKey: BPAYGNSXAQCMAJ-GQCTYLIASA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1002272
FYIcenter.com

 12 13  0  0  0  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
  7  6  1  0  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-1002272-3D
FYIcenter.com

 14 15  0  0  1  0  0  0  0  0999 V2000
    1.3499   -0.0484   -0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    0.0158   -0.0853 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.3565    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674    0.3716    1.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    0.8368    2.8119 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8957    2.0709    2.7425 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0518    0.8841    3.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    1.0648    4.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    1.0224    4.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.7685    2.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    0.6587    1.7208 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.6415    2.1952 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3217   -0.2734   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    0.0467    3.3671 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  0  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, 1064👍, 0💬