Molecule FYI-1009091

A

Molecule Summary:

ID: FYI-1009091
Names:
InChIKey: LEPQOCPPYIYDFL-UHFFFAOYSA-N
SMILES: C[n+]2cc(C(=O)NCC[N+](C)(C)Cc1cc(S(N)(=O)=O)cs1)ccc2/C=N/O.CS(=O)(=O)[O-].CS(=O)(=O)[O-]

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009091 Edit

Molecule Structure InChIKey: LEPQOCPPYIYDFL-UHFFFAOYSA-N

Molecule Structure SMILES String: C[n+]2cc(C(=O)NCC[N+](C)(C)Cc1cc(S(N)(=O)=O)cs1)ccc2/C=N/O.CS(=O)(=O)[O-].CS(=O)(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1009091
FYIcenter.com

 38 37  0  0  0  0  0  0  0  0999 V2000
   12.1197    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0197    7.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9197    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197    8.4871    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3072    7.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   10.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   10.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   11.2224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   10.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   12.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    8.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    8.5669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0197    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9197    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9197    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0197    2.4249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7197    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197   12.1243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197   13.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9197   10.9119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2197   12.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9197    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6197    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0197    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2197    2.4249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9197    3.6373    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  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  2  0  0  0  0
 16 11  2  0  0  0  0
 17 16  1  0  0  0  0
 17  9  1  0  0  0  0
 18  6  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 28 19  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 30  2  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009091-3D
FYIcenter.com

 69 68  0  0  0  0  0  0  0  0999 V2000
    0.2986   -2.0731    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -0.7167    0.8069 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6159    0.3283    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    1.6102    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    2.7429    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    2.6696    1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    3.8952   -0.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    5.0651   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    6.1057   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    7.3703   -1.1910 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9687    8.0535    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    6.9831   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    8.2836   -2.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    9.5905   -2.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    9.8610   -3.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   11.2393   -3.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   11.9151   -4.5013 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016   12.5366   -3.5047 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   10.7768   -5.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   13.0095   -5.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   11.9812   -2.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295   11.0208   -1.7380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237    1.8055    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    0.7274    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743   -0.5144    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -1.5151    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -2.3802    1.9829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -3.0881    2.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -0.1900   -2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -0.7832   -2.4973 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    0.4659   -2.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.4005   -1.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -1.7021   -3.6131 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4210   -0.6488    2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -0.2034    2.1058 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873    0.6990    0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    0.4579    3.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -1.4910    1.8251 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3730   -2.1076    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -2.7574    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.3459    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    0.1349    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    3.9338   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    4.7523   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    5.4525    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    6.4268   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    5.6652   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    7.4019    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    8.2354    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    8.9873    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    6.4036   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    7.8911   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    6.3915   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    8.4521   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    7.6941   -3.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    9.1130   -4.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   11.8367   -3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305   13.3698   -2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   13.0464   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    2.7803   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.8839    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -1.4370    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -3.6743    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    0.7167   -2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722   -0.9511   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    0.0442   -3.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    0.2563    2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -1.2730    3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -1.2172    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  2  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 56  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 23 24  2  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  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
M  END
$$$$

✍: FYIcenter.com

2024-05-05, 1337👍, 0💬