Molecule FYI-1011454

A

Molecule Summary:

ID: FYI-1011454
Names:
InChIKey: KJFOCXSSJCECRC-UHFFFAOYSA-L
SMILES: C=[N+]2[H+]Oc1c(C)[nH]cc(COP(=O)([O-])[O-])c1=C2

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

Molecule ID: FYI-1011454 Edit

Molecule Structure InChIKey: KJFOCXSSJCECRC-UHFFFAOYSA-L

Molecule Structure SMILES String: C=[N+]2[H+]Oc1c(C)[nH]cc(COP(=O)([O-])[O-])c1=C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1011454
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    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  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
    4.8497    7.5124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0621    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    8.2123    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    7.2745    7.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    9.6124    0.0000 H   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  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011454-3D
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.1435    0.5263    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.2960    0.3370 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1653    1.0074    0.3719 H   0  3  0  0  0  0  0  0  0  0  0  0
    4.1188    1.2985    0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    0.1963    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    0.2247    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    1.4798    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -0.9812    0.4092 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801   -2.2048    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -2.3495    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869   -3.7053    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239   -4.4454    1.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531   -3.7673    3.0460 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213   -3.1424    2.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -5.2255    3.5339 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6823   -3.0893    4.5663 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2666   -1.1021    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -1.0062    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    1.5686    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186   -0.2991    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5217    2.3824    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8223    1.5420   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365    1.4801    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964   -0.9754    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -3.0711    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -4.2777   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -3.6867    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -1.8613    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
$$$$

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