Molecule FYI-1011455

A

Molecule Summary:

ID: FYI-1011455
Names:
InChIKey: ZSWXAMVCJWBHFX-XBXARRHUSA-M
SMILES: C=[NH+]C=c1c(O)c(C)[nH]cc1COP(=O)([O-])[O-]

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

Molecule ID: FYI-1011455 Edit

Molecule Structure InChIKey: ZSWXAMVCJWBHFX-XBXARRHUSA-M

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-1011455
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
    2.4249    7.5124    0.0000 O   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
    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
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3 17  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  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 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 17  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011455-3D
FYIcenter.com

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.8155   -0.1831   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -0.2150   -0.2194 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9624    0.5457   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    0.6366   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    1.4362   -2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184    2.4124   -2.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439    1.2091   -2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620    1.9675   -3.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282    0.2725   -1.4718 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907   -0.2313   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -0.0615    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -0.5002    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -1.5144    1.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -1.9203    2.4826 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -0.5521    2.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088   -2.6943    1.7682 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8768   -2.6457    3.3680 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1829   -0.8249    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    0.4735   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -0.8515    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    1.1056   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347    2.9856   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    2.7475   -3.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5575    1.2831   -3.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    2.4514   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374    0.2269   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873   -0.7546    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    0.3686    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   -0.8922    2.0031 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
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  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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2024-08-14, 989👍, 0💬