Molecule FYI-1002482

A

Molecule Summary:

ID: FYI-1002482
Names:
InChIKey: DSOQHHGSXZTTAQ-LBPRGKRZSA-N
SMILES: C[C@H]1CNCCCN1S(=O)(=O)c2cccc3cnccc23

Received at FYIcenter.com on: 2023-04-04

Molecule ID: FYI-1002482 Edit

Molecule Structure InChIKey: DSOQHHGSXZTTAQ-LBPRGKRZSA-N

Molecule Structure SMILES String: C[C@H]1CNCCCN1S(=O)(=O)c2cccc3cnccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002482
FYIcenter.com

 21 23  0  0  1  0  0  0  0  0999 V2000
    4.6544    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    0.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0682    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5567    2.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189    3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    4.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  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  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 12  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002482-3D
FYIcenter.com

 40 42  0     1  0  0  0  0  0999 V2000
   -0.4466   -1.3580    1.1807 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -2.7644    1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -0.7376    2.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -0.4304    0.2390 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8978    1.2945   -0.9224 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    2.6065    0.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    0.0453    0.9575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6841   -0.8588   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220    0.2340    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    0.3493   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327    0.8167   -2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    1.3368    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.0943    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    0.1449    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -2.1878   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    0.2715   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317   -2.0587   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    1.2597    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006   -0.8355   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    1.5183   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    2.4481    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -0.7157    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -1.5939   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.3622   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3395   -0.7121   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    0.5206    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    0.0741   -3.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    1.1790   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    1.6420   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    0.0205   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507    2.0745   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    2.0585    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    1.1508    2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279    1.8153    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -3.1567   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -2.9106   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    1.2748    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -0.7521   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    1.6838   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    3.3356    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

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2023-04-26, 343👍, 0💬