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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
V.C.S.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 48 | 24 | 549 | 127 | -77.61653 | 35.367 | 298.15 | 0.353 | 9.475 | -2.825 |
S.C.C.S | O=C1N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 44 | 24 | 532 | 503 | -78.58557 | 9.76 | 298.15 | 0.994 | 7.954 | -2.371 |
W.V.S.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 58 | 31 | 667 | 314 | -93.83356 | 19.411 | 298.15 | 0.555 | 9.48 | -2.826 |
W.V.C.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 58 | 31 | 1,053 | 523 | -93.01631 | 9.513 | 298.15 | 0.749 | 11.549 | -3.443 |
L.V.C.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 57 | 27 | 3,395 | 879 | -86.29773 | 4.708 | 298.15 | 0.752 | 14.538 | -4.335 |
W.G.Y.F | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 72 | 41 | 775 | 494 | -117.29006 | 11.009 | 298.15 | 0.912 | 10.19 | -3.038 |
Y.S.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 58 | 30 | 977 | 389 | -93.33467 | 21.283 | 298.15 | 0.55 | 10.94 | -3.262 |
W.C.S.C | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 57 | 32 | 894 | 873 | -97.15524 | 4.01 | 298.15 | 1.196 | 10.4 | -3.101 |
F.G.L.A | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 868 | 142 | -85.19549 | 24.447 | 298.15 | 0.476 | 11.67 | -3.479 |
H.G.T.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 45 | 25 | 122 | 49 | -78.1849 | 78.484 | 298.15 | 0.418 | 4.065 | -1.212 |
W.Y.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 63 | 36 | 1,032 | 815 | -105.6458 | 2.603 | 298.15 | 0.767 | 11.197 | -3.338 |
L.T.C.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 27 | 1,270 | 406 | -88.01603 | 13.224 | 298.15 | 0.634 | 11.649 | -3.473 |
L.C.T.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 2,089 | 459 | -80.78314 | 9.127 | 298.15 | 0.672 | 12.634 | -3.767 |
L.S.T.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 837 | 207 | -81.6024 | 35.355 | 298.15 | 0.51 | 10.322 | -3.078 |
Y.F.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 68 | 38 | 689 | 292 | -109.54712 | 17.303 | 298.15 | 0.676 | 9.876 | -2.944 |
Y.C.S.S | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 54 | 30 | 653 | 457 | -94.30723 | 13.375 | 298.15 | 0.903 | 8.4 | -2.504 |
W.L.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 34 | 2,690 | 1,195 | -102.43801 | 14.887 | 298.15 | 0.681 | 13.579 | -4.049 |
W.F.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 67 | 36 | 978 | 412 | -104.65912 | 15.732 | 298.15 | 0.547 | 11.249 | -3.354 |
T.C.C.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 47 | 25 | 970 | 582 | -80.93926 | 2.886 | 298.15 | 0.687 | 11.529 | -3.437 |
L.C.S.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 1,897 | 631 | -88.01372 | 10.42 | 298.15 | 0.587 | 12.198 | -3.637 |
W.C.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 61 | 32 | 2,169 | 1,188 | -96.18106 | 4.582 | 298.15 | 0.824 | 13.249 | -3.95 |
Y.G.Y.F | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 69 | 39 | 860 | 380 | -113.62466 | 13.959 | 298.15 | 0.9 | 10.787 | -3.216 |
W.S.A.G | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 52 | 29 | 337 | 210 | -87.49994 | 17.186 | 298.15 | 0.608 | 7.719 | -2.301 |
T.A.C.C | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 24 | 633 | 222 | -77.6964 | 9.387 | 298.15 | 0.517 | 10.557 | -3.148 |
L.C.C.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 26 | 2,313 | 1,204 | -83.20683 | 2.172 | 298.15 | 1.066 | 13.935 | -4.155 |
Y.L.V.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 31 | 1,796 | 505 | -95.60688 | 21.802 | 298.15 | 0.422 | 12.278 | -3.661 |
H.G.T.S | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 27 | 373 | 209 | -85.41309 | 57.038 | 298.15 | 0.843 | 6.125 | -1.826 |
Y.H.H.C | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CS | 4 | 66 | 38 | 329 | 222 | -112.81431 | 15.601 | 298.15 | 0.508 | 6.77 | -2.018 |
H.G.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 56 | 29 | 986 | 914 | -90.28443 | 8.765 | 298.15 | 1.025 | 9.649 | -2.877 |
F.V.C.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 1,619 | 572 | -91.68506 | 7.858 | 298.15 | 0.638 | 12.57 | -3.748 |
H.G.S.S | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N1 | 4 | 46 | 26 | 160 | 159 | -82.24279 | 64.694 | 298.15 | 0.791 | 3.515 | -1.048 |
L.C.S.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 26 | 1,157 | 605 | -84.84304 | 11.015 | 298.15 | 0.71 | 10.322 | -3.077 |
F.A.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 28 | 825 | 133 | -85.19549 | 19.426 | 298.15 | 0.357 | 12.138 | -3.619 |
Y.C.V.G | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 55 | 29 | 1,009 | 402 | -89.35001 | 12.441 | 298.15 | 0.472 | 10.96 | -3.268 |
T.C.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 26 | 1,639 | 450 | -84.03054 | 10.423 | 298.15 | 0.67 | 11.974 | -3.57 |
Y.H.G.G | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN1 | 4 | 52 | 30 | 86 | 60 | -89.91537 | 33.798 | 298.15 | 0.517 | 5.264 | -1.57 |
Y.C.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 1,500 | 364 | -99.75253 | 13.509 | 298.15 | 0.549 | 12.125 | -3.615 |
T.C.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 26 | 732 | 218 | -84.93034 | 10.663 | 298.15 | 0.639 | 10.715 | -3.195 |
W.C.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 33 | 1,137 | 627 | -100.24689 | 12.803 | 298.15 | 0.969 | 10.528 | -3.139 |
H.G.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 56 | 29 | 516 | 498 | -91.10577 | 44.165 | 298.15 | 0.763 | 5.558 | -1.657 |
W.V.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 33 | 1,963 | 787 | -99.27178 | 11.64 | 298.15 | 0.594 | 13.082 | -3.901 |
F.S.C.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 53 | 29 | 350 | 254 | -90.23176 | 21.457 | 298.15 | 0.643 | 6.591 | -1.965 |
W.C.G.Y | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 63 | 36 | 1,032 | 841 | -105.64599 | 3.342 | 298.15 | 0.902 | 11.155 | -3.326 |
Y.G.Y.G | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 56 | 32 | 182 | 69 | -95.56859 | 21.501 | 298.15 | 0.59 | 8.559 | -2.552 |
Y.C.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 50 | 28 | 573 | 399 | -87.07651 | 7.148 | 298.15 | 0.592 | 8.603 | -2.565 |
L.A.A.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 46 | 22 | 867 | 44 | -70.30849 | 31.78 | 298.15 | 0.358 | 11.536 | -3.439 |
V.A.C.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 48 | 24 | 1,131 | 244 | -76.79779 | 15.26 | 298.15 | 0.52 | 11.617 | -3.464 |
V.C.C.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 48 | 24 | 1,128 | 296 | -76.79768 | 10.103 | 298.15 | 0.563 | 11.821 | -3.525 |
Y.L.G.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 68 | 36 | 2,128 | 830 | -108.23733 | 5.327 | 298.15 | 0.801 | 13.274 | -3.958 |
T.V.C.C | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 26 | 1,416 | 351 | -84.03124 | 11.389 | 298.15 | 0.586 | 12.013 | -3.582 |
Y.A.C.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 29 | 1,320 | 720 | -89.4275 | 3.327 | 298.15 | 0.849 | 12.361 | -3.686 |
Y.S.V.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 55 | 29 | 460 | 171 | -90.16929 | 46.293 | 298.15 | 0.464 | 8.882 | -2.648 |
L.S.S.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 24 | 581 | 191 | -78.43174 | 32.695 | 298.15 | 0.566 | 8.479 | -2.528 |
W.T.A.G | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 55 | 30 | 486 | 210 | -90.67138 | 20.639 | 298.15 | 0.547 | 9.334 | -2.783 |
W.V.C.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 33 | 1,643 | 873 | -99.42896 | 12.002 | 298.15 | 1.056 | 12.117 | -3.613 |
W.G.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 37 | 901 | 418 | -108.73719 | 22.882 | 298.15 | 0.626 | 10.762 | -3.209 |
F.A.C.T | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 29 | 746 | 237 | -89.34036 | 20.451 | 298.15 | 0.474 | 10.368 | -3.091 |
W.G.Y.C | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 63 | 36 | 753 | 575 | -105.64689 | 9.624 | 298.15 | 1.134 | 9.8 | -2.922 |
Y.T.A.G | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 52 | 28 | 368 | 124 | -87.00606 | 47.542 | 298.15 | 0.306 | 8.196 | -2.444 |
W.C.C.C | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 4 | 57 | 32 | 1,889 | 1,778 | -96.33725 | 2.118 | 298.15 | 1.332 | 12.124 | -3.615 |
Y.C.G.Y | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 60 | 34 | 984 | 596 | -101.98094 | 4.013 | 298.15 | 0.772 | 11.158 | -3.327 |
F.C.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 30 | 988 | 473 | -93.40075 | 14.317 | 298.15 | 0.742 | 9.909 | -2.954 |
W.S.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 32 | 1,548 | 836 | -96.99916 | 9.377 | 298.15 | 0.846 | 11.666 | -3.478 |
W.G.L.V | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 33 | 1,197 | 381 | -99.27324 | 33.947 | 298.15 | 0.555 | 11.929 | -3.557 |
W.C.S.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 67 | 38 | 1,092 | 918 | -112.87652 | 5.146 | 298.15 | 1.139 | 11.09 | -3.306 |
Y.L.T.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 1,975 | 674 | -96.50388 | 12.471 | 298.15 | 0.518 | 12.75 | -3.801 |
T.C.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 47 | 25 | 591 | 354 | -81.75878 | 9.199 | 298.15 | 0.649 | 9.1 | -2.713 |
W.G.L.F | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 37 | 1,226 | 538 | -107.8261 | 16.975 | 298.15 | 0.803 | 11.844 | -3.531 |
V.S.C.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 25 | 1,229 | 479 | -80.85942 | 17.017 | 298.15 | 0.943 | 10.804 | -3.221 |
Y.C.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 31 | 2,205 | 914 | -95.76217 | 4.506 | 298.15 | 0.728 | 13.523 | -4.032 |
T.V.T.C | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 27 | 787 | 136 | -88.02174 | 28.997 | 298.15 | 0.428 | 11.108 | -3.312 |
W.G.W.C | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 66 | 38 | 709 | 706 | -109.31237 | 9.346 | 298.15 | 1.42 | 9.47 | -2.824 |
Y.C.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 53 | 29 | 1,221 | 561 | -89.42746 | 14.148 | 298.15 | 1.135 | 10.887 | -3.246 |
H.G.T.E | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 54 | 30 | 114 | 55 | -94.82007 | 73.498 | 298.15 | 0.362 | 4.008 | -1.195 |
L.A.C.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 1,247 | 248 | -83.95331 | 13.711 | 298.15 | 0.522 | 12.642 | -3.769 |
L.G.L.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 52 | 24 | 1,211 | 87 | -76.64086 | 18.601 | 298.15 | 0.544 | 13.087 | -3.902 |
Y.T.C.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 31 | 785 | 413 | -97.48042 | 13.123 | 298.15 | 0.616 | 9.296 | -2.772 |
W.L.G.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 74 | 40 | 1,865 | 1,238 | -115.56725 | 7.319 | 298.15 | 0.857 | 12.432 | -3.707 |
W.L.F.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 37 | 1,387 | 614 | -107.82554 | 13.868 | 298.15 | 0.899 | 12.314 | -3.671 |
T.T.C.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 50 | 26 | 793 | 324 | -85.74665 | 19.083 | 298.15 | 0.588 | 9.388 | -2.799 |
H.H.H.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 61 | 35 | 160 | 70 | -103.91344 | 86.03 | 298.15 | 0.385 | 3.769 | -1.124 |
Y.A.L.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 57 | 29 | 1,031 | 263 | -89.27231 | 21.422 | 298.15 | 0.492 | 11.708 | -3.491 |
W.Y.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 38 | 1,524 | 736 | -111.90479 | 21.062 | 298.15 | 0.852 | 10.713 | -3.194 |
W.S.V.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 58 | 31 | 597 | 307 | -93.83462 | 26.954 | 298.15 | 0.721 | 9.384 | -2.798 |
W.C.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 56 | 31 | 993 | 654 | -93.09413 | 15.088 | 298.15 | 0.95 | 9.125 | -2.721 |
F.C.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 30 | 1,652 | 542 | -91.68509 | 6.603 | 298.15 | 0.666 | 12.722 | -3.793 |
T.T.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 53 | 27 | 1,638 | 397 | -88.91807 | 24.429 | 298.15 | 0.641 | 10.446 | -3.115 |
T.C.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 26 | 631 | 232 | -85.74736 | 23.245 | 298.15 | 0.553 | 9.111 | -2.716 |
H.G.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 51 | 27 | 312 | 90 | -83.69981 | 24.35 | 298.15 | 0.564 | 9.061 | -2.702 |
Y.G.L.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 32 | 2,501 | 670 | -98.77339 | 8.236 | 298.15 | 0.796 | 13.766 | -4.104 |
L.S.A.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 47 | 23 | 519 | 77 | -74.37081 | 35.188 | 298.15 | 0.42 | 9.876 | -2.944 |
F.V.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 30 | 1,646 | 316 | -91.52976 | 22.826 | 298.15 | 0.472 | 12.922 | -3.853 |
L.V.A.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 52 | 24 | 1,131 | 52 | -76.64315 | 32.222 | 298.15 | 0.371 | 12.094 | -3.606 |
W.C.G.W | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 66 | 38 | 469 | 467 | -109.31215 | 14.494 | 298.15 | 1.258 | 8.054 | -2.401 |
Y.T.C.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 53 | 29 | 662 | 318 | -90.24943 | 13.216 | 298.15 | 0.592 | 9.521 | -2.839 |
W.F.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 70 | 37 | 1,692 | 834 | -107.82482 | 8.227 | 298.15 | 0.619 | 12.541 | -3.739 |
W.G.Y.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 76 | 44 | 932 | 740 | -125.03388 | 18.203 | 298.15 | 1.422 | 9.528 | -2.841 |
H.G.C.S | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N1 | 4 | 46 | 26 | 269 | 264 | -81.42522 | 29.312 | 298.15 | 0.998 | 5.783 | -1.724 |
W.C.S.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 57 | 32 | 719 | 703 | -97.97268 | 8.288 | 298.15 | 1.149 | 8.801 | -2.624 |
L.C.V.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 25 | 1,447 | 254 | -79.88619 | 13.193 | 298.15 | 0.508 | 12.611 | -3.76 |
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