Molecule FYI-1004493

A

Molecule Summary:

ID: FYI-1004493
Names:
InChIKey: VTKWDXSOXOGOIC-UHFFFAOYSA-N
SMILES: CCN(N=O)C2CC(C)S(=O)(=O)c1sc(S(N)(=O)=O)cc12

Received at FYIcenter.com on: 2023-09-09

Molecule ID: FYI-1004493 Edit

Molecule Structure InChIKey: VTKWDXSOXOGOIC-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN(N=O)C2CC(C)S(=O)(=O)c1sc(S(N)(=O)=O)cc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1004493
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.6792    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    6.0326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
  4 15  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004493-3D
FYIcenter.com

 36 37  0  0  1  0  0  0  0  0999 V2000
    1.1647   -0.4829   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    0.5560   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    0.6813    1.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    1.4135    1.9994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    1.2633    3.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954    1.0167    1.2095 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6129    2.3260    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    2.4835   -0.5581 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8891    3.3913   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532    1.0106   -1.3174 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207    0.7530   -2.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8995    1.0196   -1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517   -0.2692   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083   -1.8159   -0.4951 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712   -2.4986    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399   -4.2539    0.9870 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642   -4.5671    1.2535 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -4.5326    2.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -4.8504   -0.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156   -1.5357    1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -0.2296    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -0.6572   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.1488    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.4393    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948    1.5164   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    0.2389   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    1.1897    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    3.1262    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    2.6329   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    3.0295   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3899    2.9436    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741    4.3601    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6443    3.5941   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -4.1979    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369   -4.3634    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -1.7710    2.2327 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
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1508👍, 0💬