Molecule FYI-1005442

A

Molecule Summary:

ID: FYI-1005442
Names:
InChIKey: SCWYPKQWJXXMFD-IDZRBWSNSA-N
SMILES: CCC[C@@H]3C(=O)N([C@H](Cc2ccc1ccccc1c2)C(=O)NC)CCN3C(=O)[C@@H](Cc4ccc(F)cc4)NC(=O)C(C)(C)C

Received at FYIcenter.com on: 2023-10-29

Molecule ID: FYI-1005442 Edit

Molecule Structure InChIKey: SCWYPKQWJXXMFD-IDZRBWSNSA-N

Molecule Structure SMILES String: CCC[C@@H]3C(=O)N([C@H](Cc2ccc1ccccc1c2)C(=O)NC)CCN3C(=O)[C@@H](Cc4ccc(F)cc4)NC(=O)C(C)(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005442
FYIcenter.com

 44 47  0  0  1  0  0  0  0  0999 V2000
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   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  1  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  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
 18 13  1  0  0  0  0
 19 18  2  0  0  0  0
 19 10  1  0  0  0  0
 20  8  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24  7  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26  4  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 36 30  1  0  0  0  0
 28 37  1  6  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 27 44  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005442-3D
FYIcenter.com

 87 90  0  0  1  0  0  0  0  0999 V2000
    8.6460    1.2717   -4.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    0.7480   -5.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3512    1.6001   -6.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310    1.4986   -6.4988 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6121    2.3771   -5.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418    3.5869   -5.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    1.7100   -4.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885    2.4582   -2.8151 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9017    1.6342   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    0.9844   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857    1.1844   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    0.4003   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -0.5804   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -1.4223    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -2.3856    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -2.5075    1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -1.6874    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -0.7308    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    0.0578    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669    3.7614   -2.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    3.9755   -3.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654    4.6459   -1.6532 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    5.8826   -1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    0.2351   -4.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.2646   -5.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    0.0864   -6.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -0.6287   -7.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -0.0020   -8.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -2.1223   -7.9023 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0195   -3.3023   -6.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775   -3.6636   -5.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3872   -3.1805   -5.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2487   -3.5219   -4.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8218   -4.3811   -3.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6241   -4.6452   -2.7294 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714   -4.9678   -3.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -4.6248   -4.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -2.0499   -8.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974   -2.9163   -9.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658   -3.8066   -9.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -2.7287  -10.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -1.4064  -11.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -3.8855  -11.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -2.7674   -9.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6486    0.9288   -4.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877    0.8710   -3.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338    2.3628   -4.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -0.2738   -5.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369    0.6818   -6.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186    1.2982   -7.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6733    2.6490   -6.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    2.0149   -7.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7948    2.8152   -3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327    0.8330   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    2.2553   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    1.8874   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    0.5471   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -1.3356   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -3.0359    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -3.2479    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -1.8062    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -0.0935    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5559    4.5794   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    5.7539   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    6.6320   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    6.2079   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788   -0.1360   -3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383   -0.1996   -4.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    0.2243   -5.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -1.3367   -5.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765   -2.4358   -8.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443   -4.2121   -7.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -3.2588   -6.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640   -2.5376   -6.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2572   -3.1209   -4.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -5.6799   -3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -5.1214   -4.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -1.1711   -8.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218   -1.3497  -11.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -0.5363  -10.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879   -1.3085  -11.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -3.8539  -12.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -3.8431  -11.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -4.8590  -10.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -1.9044   -8.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -3.6703   -8.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -2.7565   -9.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2  3  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 52  1  6  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 24  1  0  0  0  0
  8 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  8 53  1  6  0  0  0
  9 10  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  2  0  0  0  0
 11 56  1  0  0  0  0
 12 13  1  0  0  0  0
 12 57  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 58  1  0  0  0  0
 15 16  1  0  0  0  0
 15 59  1  0  0  0  0
 16 17  2  0  0  0  0
 16 60  1  0  0  0  0
 17 18  1  0  0  0  0
 17 61  1  0  0  0  0
 18 19  1  0  0  0  0
 19 62  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 25  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 38  1  0  0  0  0
 29 71  1  6  0  0  0
 30 31  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  2  0  0  0  0
 32 33  2  0  0  0  0
 32 74  1  0  0  0  0
 33 34  1  0  0  0  0
 33 75  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 39  1  0  0  0  0
 38 78  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 42 81  1  0  0  0  0
 43 82  1  0  0  0  0
 43 83  1  0  0  0  0
 43 84  1  0  0  0  0
 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 1919👍, 0💬