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.D.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 58 | 33 | 636 | 441 | -100.96233 | 10.767 | 298.15 | 0.843 | 9.436 | -2.813 |
F.D.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 34 | 1,964 | 457 | -104.99201 | 24.416 | 298.15 | 0.492 | 12.885 | -3.842 |
H.E.H.G | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 57 | 33 | 53 | 53 | -100.90009 | 41.569 | 298.15 | 0.516 | 3.475 | -1.036 |
T.G.V.D | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 50 | 26 | 831 | 169 | -84.66721 | 33.213 | 298.15 | 0.54 | 10.394 | -3.099 |
T.C.A.D | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 48 | 26 | 538 | 214 | -84.74738 | 20.592 | 298.15 | 0.56 | 9.384 | -2.798 |
W.S.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 33 | 482 | 336 | -100.96214 | 17.777 | 298.15 | 0.772 | 8.203 | -2.446 |
L.G.D.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 55 | 27 | 1,023 | 172 | -86.93727 | 34.43 | 298.15 | 0.554 | 11.35 | -3.384 |
E.V.D.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 59 | 31 | 997 | 288 | -101.30193 | 36.949 | 298.15 | 0.527 | 9.967 | -2.972 |
F.D.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 33 | 1,674 | 661 | -102.7192 | 11.276 | 298.15 | 0.7 | 12.06 | -3.596 |
Y.Y.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 37 | 598 | 346 | -112.20146 | 37.553 | 298.15 | 0.663 | 8.297 | -2.474 |
D.A.A.S | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 44 | 24 | 295 | 89 | -78.33185 | 36.798 | 298.15 | 0.301 | 7.362 | -2.195 |
L.D.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](CC(=O)O)NC1=O | 4 | 65 | 31 | 2,353 | 704 | -100.50418 | 24.882 | 298.15 | 0.526 | 13.019 | -3.882 |
D.A.C.G | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 41 | 23 | 181 | 83 | -74.3477 | 56.807 | 298.15 | 0.835 | 6.105 | -1.82 |
W.D.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 34 | 755 | 340 | -104.13386 | 22.032 | 298.15 | 0.804 | 10.064 | -3.001 |
F.T.D.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 58 | 32 | 476 | 229 | -100.4535 | 29.101 | 298.15 | 0.507 | 7.71 | -2.299 |
L.D.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](CC(=O)O)NC1=O | 4 | 61 | 31 | 1,681 | 569 | -100.39888 | 22.3 | 298.15 | 0.621 | 11.817 | -3.523 |
D.A.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 40 | 22 | 186 | 44 | -71.10091 | 31.604 | 298.15 | 0.362 | 7.869 | -2.346 |
L.D.A.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 49 | 25 | 1,096 | 187 | -80.60081 | 11.844 | 298.15 | 0.499 | 12.051 | -3.593 |
T.D.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 30 | 418 | 120 | -99.03182 | 31.204 | 298.15 | 0.399 | 8.747 | -2.608 |
T.A.V.D | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 53 | 27 | 618 | 73 | -87.83853 | 65.397 | 298.15 | 0.418 | 10.087 | -3.007 |
Y.D.A.S | 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 | 55 | 31 | 999 | 537 | -97.29612 | 22.018 | 298.15 | 0.761 | 9.117 | -2.718 |
F.V.D.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 59 | 31 | 889 | 223 | -95.49133 | 36.46 | 298.15 | 0.471 | 11.097 | -3.309 |
W.D.V.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 36 | 1,336 | 495 | -109.56922 | 54.077 | 298.15 | 0.509 | 10.986 | -3.276 |
F.E.A.D | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 59 | 33 | 918 | 503 | -102.62109 | 16.951 | 298.15 | 0.48 | 8.693 | -2.592 |
L.D.V.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 59 | 29 | 1,356 | 359 | -94.16702 | 35.233 | 298.15 | 0.54 | 11.442 | -3.411 |
T.V.S.D | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 28 | 420 | 121 | -91.90101 | 50.079 | 298.15 | 0.384 | 9.055 | -2.7 |
F.C.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 54 | 30 | 848 | 425 | -92.39998 | 8.507 | 298.15 | 0.747 | 10.956 | -3.267 |
L.D.A.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 56 | 28 | 1,758 | 365 | -91.0027 | 21.592 | 298.15 | 0.663 | 12.495 | -3.725 |
Y.A.D.T | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 58 | 32 | 449 | 210 | -100.46952 | 36.983 | 298.15 | 0.463 | 7.894 | -2.354 |
W.E.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 38 | 989 | 591 | -116.69965 | 36.502 | 298.15 | 0.659 | 8.574 | -2.556 |
F.D.A.D | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 56 | 32 | 448 | 174 | -99.45701 | 67.473 | 298.15 | 0.648 | 6.513 | -1.942 |
Y.C.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 33 | 720 | 504 | -103.71301 | 17.186 | 298.15 | 0.913 | 8.743 | -2.607 |
E.D.V.C | CC(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 | 56 | 30 | 837 | 410 | -97.31389 | 26.865 | 298.15 | 0.391 | 8.289 | -2.471 |
T.V.T.D | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 29 | 694 | 132 | -95.07227 | 47.525 | 298.15 | 0.398 | 10.693 | -3.188 |
V.C.D.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 26 | 1,205 | 361 | -83.84758 | 20.72 | 298.15 | 0.611 | 11.224 | -3.346 |
W.D.V.T | CC(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 | 67 | 36 | 2,103 | 1,032 | -110.46635 | 17.913 | 298.15 | 0.817 | 12.465 | -3.717 |
F.D.F.D | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 38 | 343 | 137 | -114.34613 | 67.382 | 298.15 | 0.625 | 5.632 | -1.679 |
F.G.T.D | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 30 | 407 | 197 | -93.21965 | 24.033 | 298.15 | 0.796 | 9.059 | -2.701 |
F.E.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 63 | 35 | 877 | 433 | -109.85456 | 23.946 | 298.15 | 0.783 | 9.021 | -2.69 |
F.G.L.D | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 59 | 31 | 1,109 | 352 | -95.48865 | 14.934 | 298.15 | 0.804 | 11.851 | -3.533 |
D.A.G.G | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC1=O | 4 | 37 | 21 | 99 | 40 | -67.93087 | 29.566 | 298.15 | 0.532 | 6.386 | -1.904 |
E.D.V.E | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 61 | 33 | 247 | 66 | -107.53909 | 37.257 | 298.15 | 0.563 | 8.214 | -2.449 |
F.A.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 53 | 29 | 547 | 142 | -89.15659 | 25.74 | 298.15 | 0.621 | 10.283 | -3.066 |
L.G.D.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 49 | 25 | 856 | 175 | -80.60196 | 21.376 | 298.15 | 0.625 | 11.301 | -3.369 |
T.G.G.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC1=O | 4 | 41 | 23 | 138 | 66 | -75.16477 | 48.055 | 298.15 | 0.44 | 5.114 | -1.525 |
L.D.V.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 64 | 30 | 1,975 | 251 | -96.43976 | 42.269 | 298.15 | 0.394 | 12.586 | -3.753 |
F.D.A.E | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 59 | 33 | 1,005 | 490 | -102.62141 | 26.626 | 298.15 | 0.639 | 8.33 | -2.484 |
L.D.V.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 59 | 29 | 2,351 | 637 | -93.34992 | 17.513 | 298.15 | 0.918 | 12.387 | -3.693 |
F.D.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 37 | 875 | 358 | -111.27816 | 17.167 | 298.15 | 0.679 | 10.539 | -3.142 |
Y.L.D.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 63 | 33 | 1,168 | 438 | -102.73702 | 41.589 | 298.15 | 0.373 | 9.682 | -2.887 |
W.F.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 40 | 1,060 | 647 | -119.02083 | 13.71 | 298.15 | 0.974 | 10.77 | -3.211 |
E.S.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 54 | 30 | 460 | 260 | -99.02983 | 21.705 | 298.15 | 0.804 | 7.912 | -2.359 |
F.G.A.D | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 50 | 28 | 226 | 80 | -85.98867 | 32.878 | 298.15 | 0.712 | 8.154 | -2.431 |
T.T.A.D | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 51 | 27 | 760 | 204 | -88.7355 | 27.217 | 298.15 | 0.323 | 9.717 | -2.897 |
W.L.D.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 67 | 36 | 1,443 | 953 | -110.462 | 15.219 | 298.15 | 0.868 | 11.399 | -3.398 |
Y.D.A.T | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 32 | 1,022 | 461 | -100.4666 | 10.656 | 298.15 | 0.507 | 11.082 | -3.304 |
V.D.V.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 55 | 27 | 935 | 76 | -86.93962 | 64.427 | 298.15 | 0.5 | 11.175 | -3.332 |
T.D.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 53 | 27 | 709 | 134 | -87.8372 | 41.511 | 298.15 | 0.29 | 10.602 | -3.161 |
W.D.S.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](CO)NC1=O | 4 | 69 | 40 | 638 | 540 | -119.92857 | 20.921 | 298.15 | 1.152 | 8.346 | -2.488 |
Y.D.V.D | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 63 | 35 | 887 | 318 | -109.86886 | 43.167 | 298.15 | 0.507 | 8.609 | -2.567 |
F.D.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 34 | 1,482 | 477 | -105.89109 | 21.772 | 298.15 | 0.585 | 11.99 | -3.575 |
W.D.V.E | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 69 | 38 | 999 | 520 | -116.70192 | 25.706 | 298.15 | 0.743 | 9.552 | -2.848 |
W.D.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 41 | 1,105 | 682 | -123.10012 | 13.802 | 298.15 | 1.19 | 10.104 | -3.013 |
F.G.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 54 | 30 | 336 | 131 | -93.22326 | 34.19 | 298.15 | 0.64 | 7.835 | -2.336 |
W.S.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 35 | 614 | 446 | -108.1963 | 17.172 | 298.15 | 0.971 | 8.938 | -2.665 |
T.T.S.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 28 | 532 | 200 | -92.79839 | 34.695 | 298.15 | 0.464 | 8.026 | -2.393 |
Y.F.D.S | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 37 | 527 | 345 | -112.18537 | 27.85 | 298.15 | 0.764 | 7.854 | -2.342 |
F.E.G.D | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 56 | 32 | 490 | 368 | -99.45375 | 20.998 | 298.15 | 0.765 | 7.041 | -2.099 |
W.Y.D.T | C[C@@H](O)[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 | 72 | 41 | 1,434 | 897 | -123.098 | 8.937 | 298.15 | 1.042 | 11.848 | -3.532 |
F.E.C.D | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 34 | 1,336 | 1,055 | -105.86406 | 13.018 | 298.15 | 1.119 | 9.178 | -2.736 |
F.G.E.D | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 56 | 32 | 279 | 179 | -99.45556 | 36.697 | 298.15 | 0.606 | 5.399 | -1.61 |
W.D.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 37 | 1,586 | 498 | -112.73829 | 56.515 | 298.15 | 0.569 | 10.46 | -3.119 |
E.D.A.S | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 28 | 363 | 169 | -91.79832 | 49.572 | 298.15 | 0.505 | 5.271 | -1.571 |
E.A.D.A | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 49 | 27 | 619 | 225 | -87.73405 | 38.826 | 298.15 | 0.398 | 7.58 | -2.26 |
F.G.C.D | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 51 | 29 | 442 | 315 | -89.23182 | 8.559 | 298.15 | 0.968 | 9.508 | -2.835 |
L.C.D.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 27 | 1,804 | 649 | -87.01302 | 7.714 | 298.15 | 0.715 | 12.728 | -3.795 |
L.D.V.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 67 | 31 | 3,423 | 703 | -99.60523 | 11.085 | 298.15 | 0.677 | 13.521 | -4.031 |
E.C.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 54 | 30 | 756 | 453 | -98.21273 | 40.554 | 298.15 | 1.031 | 7.43 | -2.215 |
Y.D.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 55 | 31 | 716 | 422 | -97.29657 | 10.006 | 298.15 | 0.617 | 9.837 | -2.933 |
F.C.E.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 60 | 34 | 779 | 613 | -105.86628 | 11.87 | 298.15 | 0.657 | 7.814 | -2.33 |
L.A.D.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 1,487 | 265 | -91.00396 | 29.073 | 298.15 | 0.56 | 11.846 | -3.532 |
T.G.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 50 | 26 | 460 | 76 | -84.66983 | 70.144 | 298.15 | 0.412 | 8.396 | -2.503 |
W.C.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 35 | 1,238 | 912 | -107.37697 | 6.256 | 298.15 | 1.112 | 11.417 | -3.404 |
Y.S.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 31 | 349 | 176 | -97.29862 | 42.054 | 298.15 | 0.686 | 6.776 | -2.02 |
F.C.G.D | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 51 | 29 | 288 | 184 | -89.23512 | 34.888 | 298.15 | 1.023 | 6.899 | -2.057 |
W.L.D.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 70 | 37 | 2,043 | 1,054 | -113.63387 | 10.452 | 298.15 | 0.899 | 12.398 | -3.697 |
V.A.C.D | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 50 | 26 | 1,233 | 243 | -83.84813 | 18.485 | 298.15 | 0.628 | 11.688 | -3.485 |
T.D.A.G | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 44 | 24 | 415 | 129 | -78.33232 | 18.527 | 298.15 | 0.386 | 8.775 | -2.616 |
E.D.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 59 | 31 | 714 | 222 | -101.30223 | 61.022 | 298.15 | 0.361 | 8.665 | -2.583 |
W.S.D.S | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 34 | 374 | 373 | -105.02457 | 15.329 | 298.15 | 0.977 | 7.002 | -2.088 |
F.S.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 32 | 644 | 225 | -99.55424 | 34.336 | 298.15 | 0.463 | 9.418 | -2.808 |
V.V.D.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 55 | 27 | 865 | 92 | -86.93889 | 55.041 | 298.15 | 0.502 | 10.472 | -3.122 |
Y.T.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 34 | 622 | 157 | -106.80465 | 62.299 | 298.15 | 0.385 | 9.348 | -2.787 |
W.E.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 38 | 924 | 681 | -117.59853 | 22.748 | 298.15 | 0.776 | 7.725 | -2.303 |
W.D.A.C | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 33 | 905 | 632 | -100.14526 | 31.385 | 298.15 | 1.481 | 9.448 | -2.817 |
L.D.T.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 62 | 30 | 1,671 | 282 | -97.33886 | 22.314 | 298.15 | 0.464 | 11.9 | -3.548 |
F.D.A.S | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 30 | 484 | 232 | -93.21902 | 37.36 | 298.15 | 0.696 | 7.848 | -2.34 |
D.A.S.C | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 45 | 25 | 502 | 324 | -81.57545 | 22.814 | 298.15 | 0.85 | 7.967 | -2.375 |
V.V.G.D | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 52 | 26 | 541 | 56 | -83.77174 | 64.989 | 298.15 | 0.465 | 9.641 | -2.874 |
Y.D.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 32 | 1,526 | 466 | -99.56836 | 14.081 | 298.15 | 0.702 | 11.75 | -3.503 |
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