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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
K.S.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 62 | 29 | 2,585 | 1,700 | -94.52099 | 42.344 | 298.15 | 0.876 | 9.882 | -2.946 |
F.K.S.C | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 32 | 1,288 | 1,101 | -99.08808 | 12.375 | 298.15 | 0.843 | 9.159 | -2.731 |
W.K.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 35 | 1,728 | 933 | -105.86205 | 72.594 | 298.15 | 0.485 | 9.376 | -2.795 |
K.A.D.A | C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 54 | 27 | 797 | 169 | -87.20009 | 52.042 | 298.15 | 0.503 | 9.673 | -2.884 |
W.K.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 70 | 36 | 1,155 | 851 | -110.82269 | 58.424 | 298.15 | 0.946 | 7.795 | -2.324 |
K.S.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 30 | 2,681 | 1,632 | -97.69221 | 12.374 | 298.15 | 0.863 | 13.511 | -4.028 |
K.S.G.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 52 | 27 | 18 | 6 | -88.10346 | 98.518 | 298.15 | 0.037 | 3.715 | -1.108 |
K.S.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 62 | 31 | 543 | 155 | -101.66982 | 39.136 | 298.15 | 0.479 | 9.211 | -2.746 |
K.S.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 28 | 1,720 | 1,207 | -91.43603 | 26.626 | 298.15 | 0.991 | 8.701 | -2.594 |
Y.K.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 36 | 6,920 | 3,779 | -112.59489 | 7.819 | 298.15 | 1.664 | 14.5 | -4.323 |
K.T.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 68 | 31 | 4,266 | 2,189 | -100.86154 | 24.01 | 298.15 | 1.054 | 13.312 | -3.969 |
Y.K.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 35 | 940 | 508 | -109.42728 | 25.549 | 298.15 | 0.521 | 10.195 | -3.04 |
Y.S.K.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 34 | 2,075 | 1,417 | -107.15656 | 5.842 | 298.15 | 0.958 | 12.717 | -3.792 |
K.S.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 59 | 30 | 179 | 39 | -98.50287 | 90.79 | 298.15 | 0.145 | 6.186 | -1.844 |
Y.K.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 34 | 4,093 | 2,896 | -106.33831 | 4.698 | 298.15 | 1.729 | 14.052 | -4.19 |
K.A.G.S | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 49 | 24 | 1,252 | 789 | -77.78892 | 6.25 | 298.15 | 1.003 | 11.052 | -3.295 |
K.A.E.S | C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 58 | 29 | 239 | 102 | -94.43663 | 72.764 | 298.15 | 0.277 | 6.656 | -1.985 |
K.S.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 52 | 25 | 2,216 | 993 | -80.95828 | 13.799 | 298.15 | 1.217 | 11.878 | -3.541 |
F.K.S.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 593 | 179 | -106.15469 | 31.571 | 298.15 | 0.573 | 9.146 | -2.727 |
H.K.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 35 | 1,963 | 793 | -109.21138 | 72.121 | 298.15 | 0.281 | 11.357 | -3.386 |
Y.A.K.S | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 63 | 32 | 2,058 | 1,569 | -99.92196 | 4.876 | 298.15 | 1.075 | 12.357 | -3.684 |
K.T.S.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 53 | 26 | 733 | 426 | -85.02611 | 49.69 | 298.15 | 0.814 | 6.301 | -1.879 |
K.T.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 56 | 27 | 2,164 | 1,048 | -87.37315 | 14.076 | 298.15 | 1.34 | 12.514 | -3.731 |
K.T.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 61 | 30 | 543 | 118 | -97.60666 | 65.442 | 298.15 | 0.439 | 8.627 | -2.572 |
W.E.H.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 42 | 300 | 266 | -126.32011 | 6.7 | 298.15 | 0.797 | 8.044 | -2.398 |
F.K.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 32 | 309 | 62 | -99.01665 | 65.679 | 298.15 | 0.421 | 8.473 | -2.526 |
K.S.D.S | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC1=O | 4 | 56 | 29 | 241 | 89 | -95.33008 | 53.96 | 298.15 | 0.509 | 6.49 | -1.935 |
Y.Y.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 38 | 2,437 | 1,741 | -114.82528 | 9.729 | 298.15 | 1.214 | 12.563 | -3.746 |
K.T.L.A | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | 4 | 64 | 29 | 5,864 | 2,802 | -93.62926 | 5.108 | 298.15 | 1.045 | 14.789 | -4.409 |
K.S.S.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 30 | 140 | 80 | -98.4997 | 53.379 | 298.15 | 0.086 | 5.097 | -1.52 |
W.H.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 41 | 3,200 | 2,357 | -122.33662 | 12.536 | 298.15 | 0.979 | 12.168 | -3.628 |
W.K.S.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CO)NC1=O | 4 | 72 | 38 | 545 | 398 | -117.06641 | 28.976 | 298.15 | 0.794 | 8.68 | -2.588 |
K.T.V.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | 4 | 61 | 28 | 3,081 | 1,185 | -90.46379 | 10.056 | 298.15 | 0.888 | 13.278 | -3.959 |
K.S.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 58 | 29 | 453 | 122 | -94.43496 | 34.279 | 298.15 | 0.342 | 9.015 | -2.688 |
W.K.S.S | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 35 | 993 | 946 | -107.65002 | 47.256 | 298.15 | 1.372 | 7.464 | -2.225 |
K.S.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 67 | 32 | 1,205 | 350 | -103.9359 | 41.187 | 298.15 | 0.415 | 10.926 | -3.258 |
K.A.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 63 | 30 | 1,819 | 581 | -96.70021 | 31.938 | 298.15 | 0.461 | 11.769 | -3.509 |
W.L.H.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 81 | 41 | 4,826 | 3,814 | -122.33928 | 25.835 | 298.15 | 0.658 | 10.632 | -3.17 |
K.A.D.G | C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 51 | 26 | 578 | 128 | -84.03202 | 34.326 | 298.15 | 0.63 | 9.331 | -2.782 |
Y.K.A.D | C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 65 | 34 | 1,926 | 936 | -106.16506 | 23.607 | 298.15 | 0.73 | 11.691 | -3.486 |
K.T.E.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 62 | 31 | 861 | 355 | -100.85182 | 53.941 | 298.15 | 0.64 | 9.115 | -2.718 |
K.T.D.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 59 | 30 | 654 | 233 | -98.4985 | 48.518 | 298.15 | 0.325 | 8.267 | -2.465 |
K.T.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 32 | 690 | 195 | -104.83321 | 49.829 | 298.15 | 0.459 | 8.663 | -2.583 |
K.S.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 64 | 31 | 778 | 206 | -100.77006 | 74.234 | 298.15 | 0.253 | 9.363 | -2.792 |
K.A.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 61 | 28 | 2,665 | 790 | -90.46369 | 8.109 | 298.15 | 0.621 | 13.384 | -3.991 |
K.A.V.G | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 54 | 25 | 1,906 | 722 | -80.06421 | 51.768 | 298.15 | 0.824 | 9.919 | -2.957 |
K.T.L.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 31 | 3,340 | 1,678 | -100.86361 | 14.677 | 298.15 | 0.891 | 14.124 | -4.211 |
H.K.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 64 | 31 | 2,414 | 1,618 | -96.53942 | 7.64 | 298.15 | 0.837 | 13.004 | -3.877 |
Y.C.K.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 34 | 3,637 | 2,660 | -106.3392 | 13.691 | 298.15 | 1.584 | 12.454 | -3.713 |
K.T.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 61 | 28 | 3,305 | 846 | -90.46366 | 20.157 | 298.15 | 0.787 | 13.195 | -3.934 |
K.S.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 29 | 1,529 | 1,195 | -93.70308 | 37.019 | 298.15 | 0.772 | 8.923 | -2.66 |
F.K.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 71 | 36 | 835 | 287 | -112.49389 | 39.156 | 298.15 | 0.504 | 9.78 | -2.916 |
F.K.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 34 | 1,222 | 436 | -105.35009 | 20.435 | 298.15 | 0.821 | 10.667 | -3.18 |
K.S.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 59 | 28 | 1,327 | 957 | -90.53553 | 7.948 | 298.15 | 0.862 | 11.782 | -3.513 |
K.A.C.S | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 26 | 3,298 | 2,319 | -84.20105 | 2.47 | 298.15 | 1.181 | 13.494 | -4.023 |
K.A.L.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 30 | 8,691 | 3,847 | -95.89542 | 4.439 | 298.15 | 0.939 | 15.619 | -4.657 |
K.T.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 67 | 32 | 719 | 266 | -103.92989 | 28.975 | 298.15 | 0.344 | 10.731 | -3.2 |
K.T.G.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 53 | 26 | 840 | 520 | -84.20579 | 31.102 | 298.15 | 0.597 | 7.518 | -2.241 |
K.T.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 56 | 27 | 1,615 | 951 | -88.19001 | 26.806 | 298.15 | 1.136 | 10.783 | -3.215 |
K.A.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 28 | 4,326 | 2,222 | -90.45776 | 9.083 | 298.15 | 1.025 | 13.939 | -4.156 |
K.T.L.V | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 31 | 6,266 | 2,436 | -99.96401 | 9.75 | 298.15 | 1.043 | 15.063 | -4.491 |
F.K.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 35 | 4,989 | 2,827 | -108.51606 | 9.746 | 298.15 | 0.86 | 14.782 | -4.407 |
K.A.G.T | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 52 | 25 | 2,282 | 1,039 | -80.95923 | 8.603 | 298.15 | 1.003 | 12.599 | -3.756 |
K.A.C.C | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 26 | 2,604 | 1,943 | -83.38301 | 5.504 | 298.15 | 1.401 | 13.209 | -3.938 |
Y.E.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 39 | 2,164 | 919 | -117.62441 | 8.2 | 298.15 | 0.845 | 12.563 | -3.746 |
W.E.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 37 | 941 | 439 | -113.63836 | 60.84 | 298.15 | 0.464 | 8.391 | -2.502 |
W.E.S.Y | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 72 | 41 | 1,097 | 907 | -123.09679 | 15.661 | 298.15 | 1.29 | 9.384 | -2.798 |
W.S.G.E | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 33 | 516 | 515 | -100.96314 | 27.965 | 298.15 | 1.352 | 7.061 | -2.105 |
Y.E.V.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 34 | 1,146 | 470 | -106.80068 | 43.693 | 298.15 | 0.894 | 9.575 | -2.855 |
F.L.S.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 34 | 1,540 | 767 | -105.88849 | 12.929 | 298.15 | 0.774 | 11.418 | -3.404 |
Y.E.V.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 60 | 32 | 1,069 | 406 | -99.5712 | 58.612 | 298.15 | 0.659 | 8.648 | -2.578 |
W.S.E.F | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 40 | 629 | 522 | -119.01893 | 12.076 | 298.15 | 0.945 | 8.743 | -2.607 |
Y.E.A.C | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 32 | 2,090 | 1,148 | -99.64634 | 3.079 | 298.15 | 0.96 | 12.887 | -3.842 |
E.V.S.A | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 27 | 1,069 | 273 | -87.8339 | 21.686 | 298.15 | 0.666 | 11.115 | -3.314 |
E.V.G.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 50 | 26 | 479 | 177 | -84.66544 | 54.125 | 298.15 | 0.546 | 7.415 | -2.211 |
E.T.C.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 48 | 26 | 565 | 307 | -84.74898 | 22.086 | 298.15 | 0.84 | 8 | -2.385 |
Y.F.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 39 | 833 | 422 | -118.52485 | 17.534 | 298.15 | 0.649 | 9.765 | -2.911 |
Y.C.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 34 | 1,584 | 840 | -105.98209 | 26.855 | 298.15 | 0.773 | 10.288 | -3.068 |
L.E.T.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 68 | 32 | 2,992 | 983 | -103.67357 | 26.371 | 298.15 | 0.533 | 12.358 | -3.684 |
F.G.C.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 54 | 30 | 617 | 430 | -92.40276 | 21.397 | 298.15 | 1.306 | 8.817 | -2.629 |
W.E.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 38 | 2,006 | 1,213 | -115.90415 | 51.26 | 298.15 | 0.319 | 10.807 | -3.222 |
L.S.E.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 28 | 1,305 | 428 | -91.00138 | 28.617 | 298.15 | 0.757 | 11.161 | -3.328 |
F.T.F.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 38 | 1,143 | 456 | -114.44727 | 30.085 | 298.15 | 0.995 | 10.483 | -3.126 |
W.C.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 36 | 1,835 | 1,142 | -109.64797 | 9.437 | 298.15 | 0.903 | 10.914 | -3.254 |
L.E.A.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 56 | 28 | 1,469 | 468 | -91.00025 | 15.762 | 298.15 | 0.745 | 12.017 | -3.583 |
W.E.A.S | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 34 | 838 | 591 | -104.13141 | 26.783 | 298.15 | 1.181 | 8.757 | -2.611 |
F.V.V.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 34 | 1,561 | 436 | -104.99502 | 30.922 | 298.15 | 0.537 | 11.65 | -3.474 |
F.E.V.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 33 | 1,052 | 427 | -102.72298 | 47.371 | 298.15 | 0.795 | 9.388 | -2.799 |
Y.A.E.T | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 61 | 33 | 1,210 | 515 | -103.63767 | 22.329 | 298.15 | 0.478 | 9.822 | -2.928 |
Y.C.E.F | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 38 | 1,810 | 1,221 | -114.53471 | 1.835 | 298.15 | 1.179 | 11.896 | -3.547 |
Y.S.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 34 | 767 | 363 | -106.80107 | 21.099 | 298.15 | 0.516 | 9.396 | -2.801 |
F.G.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 31 | 547 | 232 | -96.39272 | 46.594 | 298.15 | 0.857 | 7.949 | -2.37 |
L.E.A.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 56 | 28 | 3,280 | 1,155 | -90.18255 | 7.288 | 298.15 | 1.074 | 13.169 | -3.926 |
E.A.A.G | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 43 | 23 | 303 | 64 | -74.27092 | 46.862 | 298.15 | 0.804 | 8.568 | -2.555 |
Y.E.V.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 34 | 1,634 | 858 | -105.98231 | 10.92 | 298.15 | 0.803 | 10.954 | -3.266 |
E.A.S.S | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 26 | 967 | 527 | -85.56155 | 11.962 | 298.15 | 0.725 | 8.834 | -2.634 |
W.E.A.E | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 66 | 37 | 1,734 | 1,326 | -113.53181 | 14.847 | 298.15 | 1.008 | 9.352 | -2.788 |
E.A.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 47 | 25 | 595 | 214 | -80.68448 | 57.793 | 298.15 | 0.582 | 7.407 | -2.208 |
F.L.G.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 62 | 32 | 1,493 | 637 | -98.65807 | 10.11 | 298.15 | 0.726 | 11.748 | -3.503 |
Y.E.F.G | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 36 | 738 | 391 | -108.12369 | 32.173 | 298.15 | 1.084 | 8.64 | -2.576 |
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