Molecule FYI-1003355

A

Molecule Summary:

ID: FYI-1003355
Names:
InChIKey: OPBCOLZGTXBFTN-ZJLYAJKPSA-N
SMILES: C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O.C1CCC1

Received at FYIcenter.com on: 2023-06-05

Molecule ID: FYI-1003355 Edit

Molecule Structure InChIKey: OPBCOLZGTXBFTN-ZJLYAJKPSA-N

Molecule Structure SMILES String: C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O.C1CCC1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003355
FYIcenter.com

 18 18  0  0  1  0  0  0  0  0999 V2000
   17.9678    8.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0082    7.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4381    5.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2257    6.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0133    5.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8008    6.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    5.7879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.3396    8.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0133    4.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2257    7.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5844    4.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9539    4.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6539    5.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   17.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  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
  9  2  2  0  0  0  0
  6 10  1  6  0  0  0
 11  5  2  0  0  0  0
 12  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14  3  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003355-3D
FYIcenter.com

 41 41  0  0  1  0  0  0  0  0999 V2000
    3.2140   -1.0815    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1418    0.2731 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5201    1.2846    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    2.0415    2.0357 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -0.2208   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -1.2734   -1.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    0.7735   -2.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492    1.8395   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    2.9245   -2.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321    2.1359   -3.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.7736   -3.4856 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3743    0.6616   -3.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    1.6074   -3.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -0.6222   -3.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    0.4610   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -0.2138    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -1.5593   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -0.8744    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -1.3916    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -1.9465    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -0.8836    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    0.5052    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    2.1102   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    0.9391    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    0.9594    2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    1.4700   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    2.1448   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061    3.7112   -2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    3.3801   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938    1.9878   -4.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    2.6803   -4.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169   -0.0438   -3.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -1.2295   -3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    1.3311    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    0.7208   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600    0.0579   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -0.0987    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -1.8545   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -2.4040    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -1.1699   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -0.9443    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  2 22  1  1  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  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 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-01, 1570👍, 0💬