Molecule Editor

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
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    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
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 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
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 38 37  1  0  0  0  0
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 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
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   -0.3852    3.0535    1.2461 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
$$$$