Molecule FYI-1001913

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A

Molecule Summary:

ID: FYI-1001913
SMILES: S[C@@H](C(N[C@H]1C(N2[C@@H](CCC[C@@H]2SCC1)C(OC)=O)=O)=O)CC3=CC=CC=C3

Received at FYIcenter.com on: 2022-12-30

Molecule ID: FYI-1001913 Edit

Molecule Structure SMILES String: S[C@@H](C(N[C@H]1C(N2[C@@H](CCC[C@@H]2SCC1)C(OC)=O)=O)=O)CC3=CC=CC=C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1001913
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
    4.8498    2.1857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    3.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544    2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2389    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7503    4.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8775    5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4931    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7931    6.4253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    6.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3824    5.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587    1.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2159    0.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352    2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1857    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  6  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  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15  5  1  0  0  0  0
  8 16  1  1  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  2  0  0  0  0
 20  6  2  0  0  0  0
 21  3  2  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001913-3D
FYIcenter.com

 54 56  0  0  1  0  0  0  0  0999 V2000
    4.3703   -2.3652    3.4834 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -1.7450    2.6626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8017   -2.2518    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810   -2.1805    0.4872 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -2.5740   -0.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2098   -1.7188   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   -1.7450   -2.9460 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.5529   -3.6078 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4440    0.0305   -4.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281   -1.0560   -5.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9558   -1.8981   -4.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797   -2.4878   -3.5174 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7609   -4.2114   -3.8259 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -4.6466   -2.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -4.0482   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -0.5708   -4.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -1.7951   -4.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -1.7257   -4.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    0.4506   -4.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558   -1.2611   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -2.6068    0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -2.1162    3.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -1.5775    4.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.2007    5.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    0.3011    6.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -0.5682    7.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -1.9428    7.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -2.4457    5.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -1.2653    3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -0.6510    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -2.0086    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -2.3789   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    0.2105   -2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    0.6195   -4.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728    0.7276   -5.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935   -0.5943   -6.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -1.6694   -6.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708   -1.2390   -4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483   -2.6628   -5.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.5901   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -5.7148   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888   -4.6063   -2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -4.2391   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -4.6354   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -2.7253   -4.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.3874   -5.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -1.0540   -4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -3.2067    3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -1.7283    2.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    0.4965    4.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    1.3733    6.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -0.1750    8.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   -2.6240    8.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -3.5227    5.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 30  1  6  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  6  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  1  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
$$$$

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2023-01-08, 2508👍, 0💬