Molecule FYI-1011452

A

Molecule Summary:

ID: FYI-1011452
Names:
InChIKey: ZSWXAMVCJWBHFX-XBXARRHUSA-L
SMILES: C=[NH+]C=c1c([O-])c(C)[nH]cc1COP(=O)([O-])[O-]

Received at FYIcenter.com on: 2024-08-09

Molecule ID: FYI-1011452 Edit

Molecule Structure InChIKey: ZSWXAMVCJWBHFX-XBXARRHUSA-L

Molecule Structure SMILES String: C=[NH+]C=c1c([O-])c(C)[nH]cc1COP(=O)([O-])[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1011452
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.2747    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7623    2.4248    0.0000 O   0  5  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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  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
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011452-3D
FYIcenter.com

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.6660   -0.2961    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -0.1378    0.5665 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.9553    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -0.9476    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -1.9398    2.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -2.9192    2.4508 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3411   -1.6477    2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -2.5446    2.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281   -0.5238    1.6282 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    0.1720    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952   -0.0033    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    0.6332   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    1.5322   -0.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    2.2855   -1.9489 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    1.0660   -1.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    3.4504   -0.9816 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9482    3.0388   -3.3290 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0062    0.3847    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -1.0940    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    0.6099   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -1.6874    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007   -3.4465    3.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7188   -2.0049    3.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960   -2.8727    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384   -0.4982    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411    0.8388    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329   -0.1499   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909    1.1860   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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 20  1  0  0  0  0
  3  4  2  3  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  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
 14 17  1  0  0  0  0
M  END
$$$$

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