Molecule FYI-1015677

A

Molecule Summary:

ID: FYI-1015677
Names:
InChIKey: RGFBRLNVZCCMSV-BIRGHMBHSA-N
SMILES: CCO/N=C(C(=O)N[C@@H]3C(=O)N4C(C(=O)[O-])=C(Sc2nc(c1cc[n+](C)cc1)cs2)CS[C@H]34)/c5nsc(N)n5

Received at FYIcenter.com on: 2025-09-25

Molecule ID: FYI-1015677 Edit

Molecule Structure InChIKey: RGFBRLNVZCCMSV-BIRGHMBHSA-N

Molecule Structure SMILES String: CCO/N=C(C(=O)N[C@@H]3C(=O)N4C(C(=O)[O-])=C(Sc2nc(c1cc[n+](C)cc1)cs2)CS[C@H]34)/c5nsc(N)n5

Download SDF Download SVG Structure in 2D SDF:

FYI-1015677
FYIcenter.com

 39 43  0  0  1  0  0  0  0  0999 V2000
   15.2347    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2347    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0223    2.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0223    3.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8099    4.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    2.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3850    4.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1725    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303    5.0469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    4.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    3.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.9700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    3.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    5.3427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    5.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    4.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    3.7408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    7.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    8.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    9.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   10.1265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8690   11.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    7.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    2.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    2.7047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102    2.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    1.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8099    5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9425    6.6175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5099    7.9489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1099    7.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    9.0817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6773    6.6175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  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  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  6  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 26 20  1  0  0  0  0
 27 13  2  0  0  0  0
 28 27  1  0  0  0  0
 28 10  1  0  0  0  0
 29 28  1  0  0  0  0
 29  9  1  0  0  0  0
 30 29  2  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
 34  5  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 37  2  0  0  0  0
 39 34  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015677-3D
FYIcenter.com

 59 63  0     1  0  0  0  0  0999 V2000
    0.1528    1.6548    2.2539 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163    2.6650    0.9077 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    0.4642   -0.5699 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -2.7231   -2.2843 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    3.1641   -2.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    2.2528   -2.2051 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6348    4.4675   -1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    1.7998   -1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2807    0.7289    1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    3.0292   -0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    1.5234    0.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    0.0685    0.7416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837   -0.4638    0.4578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -2.6784   -0.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -1.2066   -1.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -4.6147    0.8190 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0089   -4.8604   -1.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    3.0535    1.2461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6560    2.8401    0.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7211    3.0714   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.9830   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    2.2351    2.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    2.6557    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    3.2648   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489    1.1493   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595   -0.2523   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    0.9876    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.4035   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -1.1435    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -1.1277   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -2.3391    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -2.2638    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -3.5764    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -3.5134   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -3.4367    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -4.7160    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3914    0.4086    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -5.8317    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9452    1.6838    2.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    4.0287    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    3.6390    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.8452    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    3.0835    3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616    1.4179    2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -1.9284   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   -1.3170    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -3.6872    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -3.4442    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -5.7062    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1636   -0.0860    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729   -0.2698    2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -6.0014    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -5.7061    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -6.6741    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8047    1.4731    3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2550    2.3774    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1791    2.1963    3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870   -5.4447   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -5.3388   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6 24  1  0  0  0  0
  7 24  2  0  0  0  0
  8 25  2  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 11 42  1  0  0  0  0
 12 27  2  0  0  0  0
 12 29  1  0  0  0  0
 13 26  2  0  0  0  0
 14 28  1  0  0  0  0
 14 34  2  0  0  0  0
 15 28  2  0  0  0  0
 16 35  2  0  0  0  0
 16 36  1  0  0  0  0
 16 38  1  0  0  0  0
 17 34  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 45  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 35  1  0  0  0  0
 32 46  1  0  0  0  0
 33 36  2  0  0  0  0
 33 47  1  0  0  0  0
 35 48  1  0  0  0  0
 36 49  1  0  0  0  0
 37 39  1  0  0  0  0
 37 50  1  0  0  0  0
 37 51  1  0  0  0  0
 38 52  1  0  0  0  0
 38 53  1  0  0  0  0
 38 54  1  0  0  0  0
 39 55  1  0  0  0  0
 39 56  1  0  0  0  0
 39 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-10-24, 898👍, 0💬