Molecule FYI-1014602

A

Molecule Summary:

ID: FYI-1014602
Names:
InChIKey: DAYLJWODMCOQEW-TURQNECASA-N
SMILES: NC(=O)c2ccc[n+]([C@@H]1O[C@H](COP(=O)(O)[O-])[C@@H](O)[C@H]1O)c2

Received at FYIcenter.com on: 2025-05-02

Molecule ID: FYI-1014602 Edit

Molecule Structure InChIKey: DAYLJWODMCOQEW-TURQNECASA-N

Molecule Structure SMILES String: NC(=O)c2ccc[n+]([C@@H]1O[C@H](COP(=O)(O)[O-])[C@@H](O)[C@H]1O)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1014602
FYIcenter.com

 22 23  0  0  1  0  0  0  0  0999 V2000
   10.4195    0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731    3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808    3.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    2.2371    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.0272    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    3.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    1.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9557    4.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    4.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960    4.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9265    5.6349    0.0000 N   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
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  6  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  6  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
  9 18  1  1  0  0  0
  8 19  1  1  0  0  0
 20  3  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014602-3D
FYIcenter.com

 37 38  0     1  0  0  0  0  0999 V2000
    3.5269    1.6591    0.0480 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.4965   -1.2511    1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -4.1016    0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -3.4234   -1.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    0.3149    0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    0.9797   -0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    2.5001    1.2479 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7535    2.2679   -1.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    3.7274   -0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -0.7908    0.3902 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6962    3.1449   -0.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -2.8689   -0.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3187   -2.3865   -0.8018 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6344   -1.7829    0.3939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7060   -1.8080    0.5472 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3037   -0.6422   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    0.4875    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -1.1693    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    1.4587   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842   -0.2410    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    1.0861    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    2.8392   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -3.0338   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -1.6150   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -2.1828    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -2.5678    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -0.1502   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -1.0175   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -4.3579    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -4.1254   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.6745    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -2.2166    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220   -0.5447    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535    1.8125   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    0.5625   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    2.4860   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    4.1032   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  6 35  1  0  0  0  0
  9 22  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 22  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
$$$$

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2025-05-12, 1643👍, 0💬