Molecule FYI-1007558

A

Molecule Summary:

ID: FYI-1007558
Names:
InChIKey: ARAIBEBZBOPLMB-UFGQHTETSA-N
SMILES: CC(=O)N[C@@H]1[C@@H](/N=C(N)\\N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO

Received at FYIcenter.com on: 2024-03-01

Molecule ID: FYI-1007558 Edit

Molecule Structure InChIKey: ARAIBEBZBOPLMB-UFGQHTETSA-N

Molecule Structure SMILES String: CC(=O)N[C@@H]1[C@@H](/N=C(N)\N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1007558
FYIcenter.com

 23 23  0  0  1  0  0  0  0  0999 V2000
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  1  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19  2  1  0  0  0  0
 19 20  1  1  0  0  0
 21 19  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007558-3D
FYIcenter.com

 43 43  0     1  0  0  0  0  0999 V2000
    1.1679    1.1445    0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -1.1725    1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.3744   -1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -0.8665   -0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -2.7314    1.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.5853    0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    4.3746    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -1.9947   -0.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    0.0973    0.3904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003    0.1829    0.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    0.8273   -1.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -0.1670   -0.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4931   -0.6742    0.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0307   -1.0625    0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5692    0.3167   -0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4215   -0.5319   -0.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1264    1.7369   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    2.0488    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -1.4563    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -2.9105    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    3.4607    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    0.3621   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -4.1953   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -0.1059   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -0.7232    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -2.0670   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    0.1276   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    0.4497    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -2.2296   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    2.5106   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.4264   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -1.6061    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -0.2843    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    0.4534   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -4.9692    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -4.0361   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -4.5336   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -1.4749    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -0.1561    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9922    0.3842    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505    0.9901   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    1.0579   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    4.5206    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7 21  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  2  0  0  0  0
 10 22  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 22  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-17, 186👍, 0💬