sequence stringlengths 7 23 | smiles stringlengths 28 167 | num_monomers int64 4 6 | num_atoms int64 28 136 | num_heavy_atoms int64 16 74 | totalconfs int64 6 17.6k | uniqueconfs int64 1 12.3k | lowestenergy float64 -212.72 -51.3 | poplowestpct float64 0.17 100 | temperature float64 298 298 | ensembleenergy float64 0 1.91 | ensembleentropy float64 0.28 17.3 | ensemblefreeenergy float64 -5.16 -0.08 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
W.G.D.Y | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 38 | 754 | 601 | -112.69666 | 6.169 | 298.15 | 0.935 | 10.041 | -2.994 |
W.V.E.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 69 | 38 | 549 | 271 | -116.70127 | 37.126 | 298.15 | 0.628 | 8.437 | -2.515 |
W.G.T.D | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 58 | 33 | 744 | 515 | -100.96376 | 30.3 | 298.15 | 1.098 | 8.235 | -2.455 |
W.S.D.W | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 42 | 488 | 487 | -123.59227 | 23.803 | 298.15 | 1.289 | 7.173 | -2.139 |
F.A.D.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 63 | 35 | 854 | 304 | -104.04438 | 20.465 | 298.15 | 0.846 | 10.922 | -3.256 |
W.S.F.D | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 39 | 551 | 455 | -115.85003 | 33.557 | 298.15 | 1.185 | 7.518 | -2.241 |
F.L.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 35 | 4,017 | 1,283 | -108.15778 | 8.465 | 298.15 | 0.977 | 14.225 | -4.241 |
Y.A.C.D | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 31 | 976 | 565 | -96.47788 | 15.706 | 298.15 | 1.043 | 10.734 | -3.2 |
W.Y.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 42 | 1,166 | 530 | -125.36999 | 31.384 | 298.15 | 0.522 | 9.428 | -2.811 |
W.D.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 41 | 1,021 | 790 | -119.52978 | 21.997 | 298.15 | 1.223 | 9.288 | -2.769 |
Y.D.F.S | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 37 | 916 | 634 | -112.18334 | 14.496 | 298.15 | 0.877 | 9.526 | -2.84 |
W.D.W.Y | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 48 | 746 | 638 | -138.49723 | 16.562 | 298.15 | 1.121 | 8.704 | -2.595 |
L.S.C.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 28 | 1,510 | 773 | -91.07594 | 12.171 | 298.15 | 0.808 | 10.759 | -3.208 |
F.G.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 31 | 925 | 294 | -95.48973 | 12.458 | 298.15 | 0.821 | 11.463 | -3.418 |
W.V.T.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 36 | 1,454 | 586 | -110.46682 | 22.046 | 298.15 | 0.666 | 11.627 | -3.467 |
Y.C.E.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 61 | 35 | 1,087 | 921 | -109.94337 | 8.462 | 298.15 | 0.81 | 8.998 | -2.683 |
W.C.Y.D | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 40 | 1,329 | 1,150 | -119.10897 | 7.375 | 298.15 | 1.347 | 11.069 | -3.3 |
F.L.C.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 33 | 3,096 | 1,326 | -101.90009 | 3.721 | 298.15 | 0.727 | 13.913 | -4.148 |
Y.D.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 39 | 2,726 | 1,270 | -117.62168 | 4.742 | 298.15 | 0.9 | 13.646 | -4.069 |
Y.E.A.D | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 60 | 34 | 940 | 454 | -106.70108 | 21.722 | 298.15 | 0.774 | 8.825 | -2.631 |
Y.D.L.E | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 69 | 37 | 4,233 | 2,472 | -116.19875 | 7.399 | 298.15 | 1.016 | 11.775 | -3.511 |
Y.G.C.D | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 30 | 574 | 390 | -93.31013 | 11.581 | 298.15 | 1.133 | 9.456 | -2.819 |
L.T.G.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 53 | 27 | 1,084 | 270 | -87.83528 | 22.954 | 298.15 | 0.492 | 10.422 | -3.107 |
L.C.T.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 29 | 1,860 | 754 | -94.24878 | 27.992 | 298.15 | 0.865 | 11.054 | -3.296 |
Y.V.A.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 60 | 32 | 745 | 204 | -99.56923 | 50.946 | 298.15 | 0.532 | 10.185 | -3.037 |
Y.T.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 34 | 1,075 | 462 | -107.70057 | 29.485 | 298.15 | 0.46 | 9.464 | -2.822 |
W.V.G.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 60 | 33 | 1,042 | 566 | -100.06605 | 22.706 | 298.15 | 0.94 | 10.457 | -3.118 |
Y.E.G.D | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 57 | 33 | 801 | 622 | -103.53092 | 14.188 | 298.15 | 0.839 | 8.068 | -2.405 |
F.D.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 59 | 31 | 1,037 | 358 | -95.48948 | 41.858 | 298.15 | 0.68 | 9.634 | -2.872 |
W.G.F.D | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 37 | 462 | 342 | -108.62046 | 27.367 | 298.15 | 0.848 | 6.793 | -2.025 |
L.S.G.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 50 | 26 | 718 | 229 | -84.66513 | 27.576 | 298.15 | 0.631 | 8.805 | -2.625 |
W.V.Y.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 41 | 1,514 | 816 | -122.20116 | 30.413 | 298.15 | 0.605 | 10.016 | -2.986 |
W.V.S.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 35 | 1,110 | 654 | -107.29544 | 15.88 | 298.15 | 0.69 | 10.328 | -3.079 |
W.Y.D.Y | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 46 | 1,239 | 879 | -134.83108 | 33.491 | 298.15 | 1.249 | 9.112 | -2.717 |
F.T.V.D | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 63 | 33 | 1,093 | 275 | -102.72518 | 49.024 | 298.15 | 0.639 | 10.782 | -3.215 |
Y.A.F.D | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 36 | 1,029 | 495 | -108.12159 | 21.073 | 298.15 | 1 | 10.309 | -3.074 |
W.G.D.F | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 37 | 483 | 385 | -108.61956 | 10.445 | 298.15 | 0.923 | 8.952 | -2.669 |
W.S.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 62 | 35 | 823 | 543 | -108.19597 | 28.358 | 298.15 | 1.004 | 8.051 | -2.401 |
L.C.C.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 28 | 1,495 | 917 | -90.25894 | 12.673 | 298.15 | 1.029 | 10.749 | -3.205 |
L.E.C.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 59 | 31 | 2,152 | 1,261 | -100.47913 | 18.296 | 298.15 | 0.906 | 9.97 | -2.973 |
Y.D.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 34 | 1,742 | 902 | -106.7966 | 16.513 | 298.15 | 0.713 | 11.209 | -3.342 |
W.D.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 37 | 2,237 | 1,196 | -113.63298 | 27.275 | 298.15 | 0.671 | 11.054 | -3.296 |
F.C.S.D | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 31 | 456 | 301 | -96.46505 | 37.924 | 298.15 | 1.053 | 6.832 | -2.037 |
F.C.A.D | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 30 | 655 | 299 | -92.4021 | 29.875 | 298.15 | 0.993 | 9.285 | -2.768 |
Y.V.T.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 34 | 1,336 | 482 | -106.80154 | 17.151 | 298.15 | 0.625 | 11.644 | -3.472 |
L.E.V.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 64 | 32 | 2,267 | 830 | -103.56825 | 25.328 | 298.15 | 0.658 | 10.983 | -3.275 |
L.V.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 67 | 31 | 3,683 | 830 | -99.60461 | 12.901 | 298.15 | 0.701 | 14.227 | -4.242 |
W.E.D.F | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 73 | 42 | 718 | 597 | -125.25297 | 14.249 | 298.15 | 0.83 | 8.03 | -2.394 |
W.D.F.F | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 44 | 1,370 | 955 | -126.67434 | 7.941 | 298.15 | 1.072 | 11.374 | -3.391 |
Y.D.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 35 | 2,850 | 1,027 | -109.06853 | 10.02 | 298.15 | 0.695 | 13.507 | -4.027 |
L.E.G.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 55 | 29 | 2,478 | 868 | -94.06688 | 15.002 | 298.15 | 0.888 | 10.302 | -3.072 |
W.T.W.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 43 | 1,021 | 767 | -126.7642 | 27.578 | 298.15 | 1.398 | 9.425 | -2.81 |
F.D.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 34 | 1,792 | 760 | -105.88969 | 19.623 | 298.15 | 0.538 | 11.785 | -3.514 |
F.A.S.D | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 30 | 505 | 231 | -93.21884 | 16.694 | 298.15 | 0.358 | 8.316 | -2.48 |
F.T.L.D | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 66 | 34 | 1,687 | 523 | -105.89054 | 22.887 | 298.15 | 0.725 | 12.363 | -3.686 |
Y.V.S.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 33 | 1,260 | 543 | -103.63016 | 11.993 | 298.15 | 0.673 | 11.233 | -3.349 |
F.D.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 35 | 874 | 314 | -104.04379 | 13.695 | 298.15 | 0.595 | 10.879 | -3.244 |
L.C.E.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 31 | 1,437 | 820 | -100.47936 | 13.281 | 298.15 | 0.576 | 10.304 | -3.072 |
Y.V.Y.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 39 | 1,385 | 597 | -118.53375 | 27.07 | 298.15 | 0.992 | 11.29 | -3.366 |
F.V.V.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 33 | 1,276 | 273 | -101.82611 | 44.448 | 298.15 | 0.481 | 11.544 | -3.442 |
Y.C.S.D | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 32 | 632 | 451 | -100.54213 | 23.575 | 298.15 | 1.098 | 7.93 | -2.364 |
F.V.L.D | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 68 | 34 | 2,514 | 758 | -104.99165 | 17.281 | 298.15 | 0.662 | 12.878 | -3.84 |
Y.E.S.D | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 35 | 1,081 | 887 | -110.76086 | 11.522 | 298.15 | 0.996 | 9.009 | -2.686 |
H.E.K.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 67 | 36 | 50 | 27 | -113.98756 | 96.703 | 298.15 | 0.077 | 3.886 | -1.159 |
Y.E.D.F | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 70 | 40 | 964 | 620 | -121.58745 | 15.121 | 298.15 | 0.493 | 8.16 | -2.433 |
Y.G.Y.D | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 36 | 640 | 367 | -109.03226 | 19.663 | 298.15 | 0.732 | 7.868 | -2.346 |
W.T.L.D | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 70 | 37 | 1,823 | 841 | -113.63445 | 34.785 | 298.15 | 0.686 | 10.867 | -3.24 |
W.L.Y.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 42 | 2,262 | 1,333 | -125.36535 | 24.969 | 298.15 | 0.941 | 11.367 | -3.389 |
Y.G.G.D | O=C(O)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 48 | 28 | 201 | 138 | -86.89576 | 22.119 | 298.15 | 0.871 | 7.294 | -2.175 |
W.A.E.D | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 63 | 36 | 490 | 313 | -110.36645 | 32.339 | 298.15 | 0.953 | 7.618 | -2.271 |
F.L.G.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 59 | 31 | 1,163 | 415 | -95.48909 | 13.078 | 298.15 | 0.597 | 11.669 | -3.479 |
Y.D.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 60 | 32 | 1,251 | 490 | -99.56698 | 27.56 | 298.15 | 0.687 | 9.957 | -2.969 |
L.A.S.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 53 | 27 | 1,032 | 273 | -87.83202 | 13.149 | 298.15 | 0.472 | 11.355 | -3.386 |
F.G.H.H | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 61 | 35 | 202 | 135 | -102.32004 | 42.118 | 298.15 | 0.756 | 5.627 | -1.678 |
F.H.S.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 36 | 330 | 244 | -109.70259 | 22.198 | 298.15 | 0.599 | 6.375 | -1.901 |
F.K.H.S | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 69 | 36 | 852 | 654 | -109.16151 | 30.581 | 298.15 | 0.998 | 7.072 | -2.109 |
W.T.H.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 66 | 37 | 1,005 | 746 | -110.39559 | 12.099 | 298.15 | 1.141 | 10.203 | -3.042 |
W.H.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 36 | 810 | 366 | -107.15077 | 16.815 | 298.15 | 0.513 | 9.628 | -2.871 |
F.G.H.C | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 55 | 31 | 322 | 236 | -92.25206 | 20.168 | 298.15 | 1.103 | 8.255 | -2.461 |
H.T.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 30 | 1,211 | 481 | -94.99811 | 14.731 | 298.15 | 0.812 | 10.656 | -3.177 |
W.S.H.C | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 63 | 36 | 332 | 331 | -107.22983 | 16.831 | 298.15 | 0.965 | 6.776 | -2.02 |
H.S.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 30 | 1,029 | 364 | -95.81617 | 23.955 | 298.15 | 0.781 | 9.819 | -2.928 |
W.H.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 42 | 252 | 107 | -122.04345 | 64.926 | 298.15 | 0.542 | 6.233 | -1.858 |
H.S.D.S | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 30 | 358 | 357 | -95.70633 | 24.442 | 298.15 | 0.944 | 5.963 | -1.778 |
W.V.H.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 71 | 38 | 1,047 | 561 | -113.48524 | 43.731 | 298.15 | 0.482 | 9.396 | -2.801 |
H.T.L.K | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 71 | 34 | 2,515 | 1,413 | -106.94304 | 48.265 | 298.15 | 0.735 | 10.726 | -3.198 |
H.S.K.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 63 | 32 | 870 | 679 | -101.50412 | 38.409 | 298.15 | 1.345 | 8.593 | -2.562 |
F.C.H.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 65 | 37 | 198 | 151 | -108.73585 | 16.685 | 298.15 | 0.296 | 5.928 | -1.767 |
Y.K.H.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 38 | 809 | 513 | -116.40752 | 32.207 | 298.15 | 0.669 | 8.355 | -2.491 |
Y.C.H.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 35 | 1,113 | 646 | -106.73034 | 9.061 | 298.15 | 0.712 | 10.354 | -3.087 |
Y.H.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 35 | 1,041 | 568 | -107.54863 | 21.647 | 298.15 | 0.691 | 8.109 | -2.418 |
W.H.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 37 | 723 | 506 | -111.21325 | 26.572 | 298.15 | 0.744 | 7.309 | -2.179 |
H.T.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 30 | 874 | 368 | -95.81587 | 41.739 | 298.15 | 0.804 | 8.297 | -2.474 |
W.L.H.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 71 | 38 | 1,683 | 1,142 | -112.66301 | 17.641 | 298.15 | 0.659 | 10.02 | -2.988 |
H.C.A.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 27 | 457 | 288 | -84.59447 | 35.612 | 298.15 | 0.797 | 6.906 | -2.059 |
H.S.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 65 | 32 | 970 | 554 | -100.60505 | 61.361 | 298.15 | 0.793 | 8.72 | -2.6 |
H.C.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 57 | 29 | 1,495 | 459 | -90.03342 | 37.723 | 298.15 | 0.404 | 9.432 | -2.812 |
H.T.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 61 | 31 | 1,112 | 297 | -98.08849 | 32.491 | 298.15 | 0.261 | 9.42 | -2.809 |
H.T.K.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 66 | 33 | 259 | 70 | -104.6782 | 42.617 | 298.15 | 0.289 | 7.599 | -2.266 |
Y.H.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 41 | 1,432 | 782 | -122.4509 | 9.38 | 298.15 | 0.67 | 10.797 | -3.219 |
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