Molecule FYI-1013848

A

Molecule Summary:

ID: FYI-1013848
Names:
InChIKey: JOGFMHBYQAWRCC-UHFFFAOYSA-N
SMILES: CC(=O)N3CC[N+](CCNC(=O)c1ccc(/C=N/O)[n+](C)c1)(Cc2cc(C(N)=O)cs2)CC3.CS(=O)(=O)[O-].CS(=O)(=O)[O-]

Received at FYIcenter.com on: 2025-02-04

Molecule ID: FYI-1013848 Edit

Molecule Structure InChIKey: JOGFMHBYQAWRCC-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)N3CC[N+](CCNC(=O)c1ccc(/C=N/O)[n+](C)c1)(Cc2cc(C(N)=O)cs2)CC3.CS(=O)(=O)[O-].CS(=O)(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1013848
FYIcenter.com

 43 43  0  0  0  0  0  0  0  0999 V2000
   10.5000    9.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    9.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    8.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.8559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2000    8.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694    3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544    0.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    4.2847    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   10.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   10.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   11.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   12.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   14.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   14.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   15.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   12.9181    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.1000   14.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7496    3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9620    3.9334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1744    3.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7496    4.6334    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9620    5.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000   11.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000   12.9181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000   12.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   12.9181    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9000   14.1305    0.0000 O   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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  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
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  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  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  2  0  0  0  0
 23 22  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 33 24  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 35  1  0  0  0  0
 38 35  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 40  1  0  0  0  0
 43 40  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013848-3D
FYIcenter.com

 79 79  0  0  0  0  0  0  0  0999 V2000
    1.1022   -0.6454   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -0.3119   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    0.4203   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481   -0.7177    1.2348 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -2.1107    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693   -2.3238    3.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -1.7878    3.9032 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6791   -2.7911    3.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260   -3.3353    2.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419   -2.3394    1.8386 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0158   -1.5936    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -1.7076    3.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5894   -0.5812    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348    0.2266    1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694    1.1854    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448    1.3302   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517    2.2403   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4550    2.0045   -2.5142 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1981    3.0362   -3.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5996    0.5687   -0.7407 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8933    0.7549   -2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860   -0.3778    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -1.6528    5.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -1.1462    6.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    0.1642    6.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680    0.3022    7.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    1.5961    7.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0263    1.5813    8.7677 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    2.6557    7.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943   -0.9438    8.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576   -2.2225    7.3656 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -0.3734    3.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.1329    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    2.9532    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553    3.3519   -0.0514 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.1484    0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    3.8448   -1.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    4.3552    0.9648 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2406   -3.7659   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -3.8482   -1.1962 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -4.8126   -0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681   -4.2892   -2.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -2.5300   -0.9562 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8480    0.2427   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.9430   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025   -1.3755   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -2.6425    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -2.5578    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -3.3831    3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -1.7822    3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -3.6580    4.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -2.3020    4.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236   -3.9199    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248   -4.0295    2.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -2.3634    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0382    0.1154    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068    1.7956    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8470    3.1162   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0764    2.8831   -4.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239    1.7109   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183    0.7172   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   -0.0844   -2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557   -0.9374   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -2.6448    5.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -0.9766    5.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    1.0152    6.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149    0.7450    9.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494    2.4753    8.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010   -1.1915    8.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   -0.1352    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    0.3188    3.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997   -0.4731    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    0.9442    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    2.5457   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    3.8790    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    2.2669    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -3.7767   -1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -2.8616   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -4.5810   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 11  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 14 56  1  0  0  0  0
 15 16  1  0  0  0  0
 15 57  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 58  1  0  0  0  0
 18 19  1  0  0  0  0
 19 59  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  2  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 32 33  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 35  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1009👍, 0💬