Molecule FYI-1001356

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A

Molecule Summary:

ID: FYI-1001356
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C

Received at FYIcenter.com on: 2022-06-07

Molecule ID: FYI-1001356 Edit

Molecule Structure SMILES String: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001356
FYIcenter.com

 25 27  0  0  1  0  0  0  0  0999 V2000
    9.8164    3.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9625    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    3.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762    4.6096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    0.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7250    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1230    1.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4541    4.7186    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  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
  7 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  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
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 13 21  1  6  0  0  0
  3 22  1  6  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001356-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    2.4325    1.0919   -1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    0.5105    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    1.3224    0.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7668    0.4116    0.7547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -1.0429    0.6258 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9051   -1.1486   -0.5215 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -1.2062    0.0532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9804    0.3558    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338    1.2806   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -1.8236   -1.2963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -2.9996   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -3.5758   -0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -3.5420   -2.9478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6287   -4.4947   -3.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -5.6871   -2.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -6.5189   -2.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -6.1537   -3.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -4.9832   -4.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -4.1693   -4.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -6.9233   -4.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -4.1391   -3.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    2.5941    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    3.2895    1.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    2.9783    1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    0.2843    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    1.1824   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.4730   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    2.0947   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    1.6750   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -1.5113    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -1.6517    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -1.4368   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -2.6830   -3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -5.9872   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -7.4421   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -4.7039   -5.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -3.2751   -4.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426   -7.7226   -3.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -4.7610   -2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673   -4.7033   -4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    2.4117    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    1.1998    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460   -0.4743    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.0404    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  1  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 33  1  6  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-07-26, 1534👍, 0💬