Molecule FYI-1003356

A

Molecule Summary:

ID: FYI-1003356
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-1003356 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-1003356
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-1003356-3D
FYIcenter.com

 41 41  0  0  1  0  0  0  0  0999 V2000
    3.2990    1.1986    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    0.1401   -0.3309 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4102    0.0232   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    1.5384   -2.3212 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -1.2452    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -1.5074    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -2.2537   -0.5532 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -2.0915   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -3.3610   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -4.4067   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -3.6776   -0.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6388   -4.1553    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -4.8999   -0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -3.6751    1.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    0.9737    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    0.3757    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -0.9990    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -0.3998    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    1.5396    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    0.8178    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.0830    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    0.4224   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -0.7571   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -0.2874   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    1.6629   -2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -2.0511   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -1.1810   -2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436   -3.5581   -3.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -3.2996   -2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110   -4.6794   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392   -5.3176   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -3.8643    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -2.9792    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    1.8309    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    1.2175   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    0.7101   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517    0.4771    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -1.2439   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.8536    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -0.7623    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -0.4856    2.3203 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  6  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  1  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
$$$$

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2023-07-01, 2176👍, 0💬