Molecule FYI-1002496

A

Molecule Summary:

ID: FYI-1002496
Names:
InChIKey: JJJRGBYUMHKXKS-UHFFFAOYSA-R
SMILES: O/N=C(C2[NH+]=c1ccccc1=[NH+]2)/C4[NH+]=c3ccccc3=[NH+]4

Received at FYIcenter.com on: 2023-04-05

Molecule ID: FYI-1002496 Edit

Molecule Structure InChIKey: JJJRGBYUMHKXKS-UHFFFAOYSA-R

Molecule Structure SMILES String: O/N=C(C2[NH+]=c1ccccc1=[NH+]2)/C4[NH+]=c3ccccc3=[NH+]4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002496
FYIcenter.com

 21 24  0  0  0  0  0  0  0  0999 V2000
    7.9531    8.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    9.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    9.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    8.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    8.0715    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    6.1098    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8531    7.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    7.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    3.7563    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    3.7563    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
  9  1  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  2  0  0  0  0
 21 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002496-3D
FYIcenter.com

 36 39  0  0  1  0  0  0  0  0999 V2000
    1.1961    0.0470   -0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    0.0600   -0.0280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.9683   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    1.9629   -1.6868 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3232    1.2329   -2.6171 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1146    1.5634   -2.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    1.0834   -2.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    1.6289   -2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    2.6571   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    3.1499   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    2.5764   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    2.8004   -0.8672 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6613    1.0154   -0.8380 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1996    1.2133    0.5563 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9011    0.1961    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174   -0.0774    2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891   -1.2396    2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331   -2.1863    1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -2.0181   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9305   -0.7836   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -0.3318   -1.2070 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.6844    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    2.6314   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    0.5679   -3.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.3218   -3.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    1.3071   -2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440    3.0373   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    3.9240   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    3.5010   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0675    1.7810   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122    2.0035    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187    0.5988    2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8538   -1.5190    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381   -3.0830    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701   -2.7566   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912   -0.8652   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$

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