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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
H.G.L.E | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 59 | 31 | 178 | 53 | -97.08848 | 29.958 | 298.15 | 0.348 | 7.924 | -2.362 |
W.S.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 39 | 1,331 | 688 | -115.96772 | 21.47 | 298.15 | 0.729 | 10.876 | -3.243 |
H.G.L.V | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 29 | 925 | 226 | -89.95367 | 36.983 | 298.15 | 0.488 | 10.784 | -3.215 |
W.T.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 72 | 39 | 1,372 | 615 | -115.95879 | 11.215 | 298.15 | 0.58 | 10.864 | -3.239 |
L.V.T.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 28 | 1,946 | 297 | -91.10491 | 33.003 | 298.15 | 0.485 | 11.98 | -3.572 |
W.K.H.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 69 | 37 | 1,238 | 1,216 | -109.66912 | 5.316 | 298.15 | 1.412 | 10.565 | -3.15 |
T.S.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 45 | 23 | 503 | 85 | -75.26948 | 63.954 | 298.15 | 0.384 | 8.643 | -2.577 |
W.T.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 73 | 40 | 1,640 | 823 | -120.03587 | 9.971 | 298.15 | 0.541 | 11.325 | -3.376 |
F.A.T.S | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 29 | 484 | 119 | -90.15757 | 47.387 | 298.15 | 0.388 | 8.522 | -2.541 |
Y.S.S.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 63 | 35 | 726 | 429 | -105.95068 | 20.084 | 298.15 | 0.865 | 8.839 | -2.635 |
F.H.H.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 65 | 37 | 678 | 526 | -109.54809 | 12.892 | 298.15 | 0.832 | 8.234 | -2.455 |
W.T.L.S | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 1,448 | 701 | -107.4027 | 22.665 | 298.15 | 0.727 | 11.429 | -3.408 |
W.L.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 36 | 3,168 | 1,402 | -109.66827 | 13.343 | 298.15 | 0.727 | 13.662 | -4.073 |
L.V.S.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 28 | 1,544 | 271 | -91.10511 | 40.559 | 298.15 | 0.406 | 11.976 | -3.571 |
Y.S.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 33 | 1,707 | 444 | -102.83759 | 20.4 | 298.15 | 0.52 | 12.723 | -3.793 |
Y.T.L.S | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 33 | 1,427 | 493 | -103.73741 | 16.626 | 298.15 | 0.593 | 11.773 | -3.51 |
H.G.L.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 62 | 30 | 1,399 | 320 | -93.11985 | 28.594 | 298.15 | 0.63 | 11.922 | -3.555 |
F.S.A.T | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 29 | 359 | 96 | -90.16 | 74.537 | 298.15 | 0.301 | 7.333 | -2.186 |
Y.S.A.T | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 30 | 481 | 170 | -94.23715 | 36.801 | 298.15 | 0.349 | 8.393 | -2.502 |
Y.V.T.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 32 | 1,337 | 476 | -100.5682 | 31.608 | 298.15 | 0.441 | 10.882 | -3.244 |
F.V.F.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 633 | 174 | -104.14763 | 46.884 | 298.15 | 0.432 | 9.769 | -2.913 |
W.A.T.T | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 33 | 1,279 | 564 | -101.07053 | 27.997 | 298.15 | 0.748 | 11.082 | -3.304 |
Y.F.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 36 | 1,149 | 377 | -108.22458 | 25.344 | 298.15 | 0.557 | 11.059 | -3.297 |
Y.S.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 37 | 2,079 | 850 | -111.39041 | 12.918 | 298.15 | 0.839 | 12.722 | -3.793 |
W.S.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 1,944 | 995 | -119.13301 | 9.642 | 298.15 | 0.737 | 12.352 | -3.683 |
Y.V.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 64 | 32 | 1,065 | 300 | -99.67166 | 41.586 | 298.15 | 0.338 | 11.103 | -3.31 |
W.H.H.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 69 | 40 | 821 | 819 | -117.28981 | 5.893 | 298.15 | 1.119 | 9.376 | -2.795 |
W.S.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 34 | 1,066 | 459 | -104.23503 | 39.434 | 298.15 | 0.533 | 9.86 | -2.94 |
L.S.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](CO)NC1=O | 4 | 65 | 29 | 2,815 | 551 | -93.37338 | 38.451 | 298.15 | 0.547 | 13.287 | -3.961 |
W.S.Y.F | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 76 | 43 | 1,242 | 876 | -124.52004 | 7.185 | 298.15 | 0.837 | 10.787 | -3.216 |
W.L.S.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](CO)NC1=O | 4 | 68 | 35 | 2,122 | 925 | -107.39982 | 17.045 | 298.15 | 0.769 | 12.04 | -3.59 |
W.F.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 72 | 39 | 1,387 | 585 | -115.95885 | 20.625 | 298.15 | 0.926 | 10.812 | -3.224 |
F.A.V.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 29 | 564 | 140 | -89.25976 | 60.983 | 298.15 | 0.354 | 9.493 | -2.83 |
W.T.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 31 | 687 | 245 | -93.83924 | 20.99 | 298.15 | 0.464 | 10.885 | -3.245 |
Y.S.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 1,842 | 746 | -111.39042 | 13.108 | 298.15 | 0.676 | 12.349 | -3.682 |
Y.V.H.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 61 | 33 | 411 | 111 | -99.41909 | 26.584 | 298.15 | 0.529 | 9.644 | -2.875 |
Y.L.V.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 33 | 2,260 | 833 | -102.83712 | 26.808 | 298.15 | 0.509 | 12.383 | -3.692 |
Y.S.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 31 | 736 | 378 | -98.2967 | 24.867 | 298.15 | 0.736 | 8.424 | -2.512 |
Y.G.H.G | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 52 | 30 | 148 | 96 | -89.91609 | 24.221 | 298.15 | 0.493 | 5.846 | -1.743 |
W.Y.S.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 67 | 38 | 509 | 418 | -113.6959 | 47.678 | 298.15 | 1.187 | 6.828 | -2.036 |
F.V.S.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 1,007 | 212 | -96.49219 | 48.39 | 298.15 | 0.413 | 10.594 | -3.159 |
W.L.S.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 1,526 | 1,012 | -104.22896 | 13.526 | 298.15 | 0.931 | 11.219 | -3.345 |
W.F.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 38 | 885 | 510 | -112.78764 | 17.849 | 298.15 | 0.984 | 10.282 | -3.066 |
L.V.A.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 26 | 1,779 | 156 | -83.87303 | 28.706 | 298.15 | 0.487 | 13.068 | -3.896 |
W.S.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 33 | 682 | 484 | -101.96199 | 27.704 | 298.15 | 1.129 | 8.514 | -2.539 |
L.T.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 29 | 2,773 | 608 | -94.2709 | 17.991 | 298.15 | 0.689 | 12.833 | -3.826 |
Y.S.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 30 | 574 | 141 | -93.3375 | 38.497 | 298.15 | 0.327 | 10.195 | -3.04 |
W.S.S.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 67 | 38 | 970 | 794 | -113.69368 | 6.498 | 298.15 | 0.717 | 9.212 | -2.746 |
F.S.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 843 | 302 | -96.48887 | 28.144 | 298.15 | 0.571 | 9.94 | -2.963 |
W.S.A.F | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 36 | 634 | 339 | -105.55552 | 12.838 | 298.15 | 0.574 | 9.562 | -2.851 |
W.Y.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 40 | 1,687 | 792 | -119.13518 | 24.822 | 298.15 | 0.741 | 10.182 | -3.036 |
Y.S.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 35 | 1,045 | 506 | -105.96692 | 23.221 | 298.15 | 0.69 | 9.939 | -2.963 |
W.Y.S.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 80 | 46 | 858 | 707 | -132.265 | 31.031 | 298.15 | 1.39 | 8.36 | -2.493 |
F.A.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 51 | 27 | 338 | 81 | -82.92544 | 45.553 | 298.15 | 0.325 | 8.391 | -2.502 |
L.T.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 1,920 | 439 | -94.27298 | 20.439 | 298.15 | 0.58 | 13.294 | -3.963 |
Y.S.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 2,052 | 880 | -100.56412 | 8.181 | 298.15 | 0.785 | 12.368 | -3.688 |
F.T.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 1,077 | 227 | -96.49146 | 39.029 | 298.15 | 0.445 | 10.686 | -3.186 |
Y.C.H.G | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 56 | 32 | 616 | 446 | -96.32795 | 7.018 | 298.15 | 0.658 | 8.86 | -2.641 |
F.S.A.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 28 | 213 | 76 | -86.98868 | 72.166 | 298.15 | 0.38 | 5.479 | -1.634 |
F.V.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 32 | 1,708 | 338 | -98.76031 | 41.1 | 298.15 | 0.525 | 12.301 | -3.667 |
Y.S.V.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 64 | 32 | 906 | 204 | -99.67225 | 42.164 | 298.15 | 0.304 | 11.021 | -3.286 |
T.A.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 45 | 23 | 268 | 33 | -75.27259 | 98.08 | 298.15 | 0.063 | 6.795 | -2.026 |
F.T.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 31 | 730 | 228 | -97.3909 | 46.966 | 298.15 | 0.61 | 9.289 | -2.769 |
Y.A.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 30 | 785 | 192 | -93.33733 | 31.623 | 298.15 | 0.351 | 9.935 | -2.962 |
T.T.V.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 663 | 73 | -84.77603 | 83.87 | 298.15 | 0.221 | 9.468 | -2.823 |
F.L.S.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 1,302 | 496 | -96.48641 | 14.409 | 298.15 | 0.67 | 11.029 | -3.288 |
H.C.H.C | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CS | 4 | 56 | 32 | 283 | 267 | -97.09565 | 23.954 | 298.15 | 1.057 | 6.382 | -1.903 |
W.H.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 36 | 561 | 238 | -106.25205 | 32.578 | 298.15 | 0.648 | 8.766 | -2.614 |
W.S.A.T | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 32 | 622 | 290 | -97.90241 | 28.422 | 298.15 | 0.747 | 9.367 | -2.793 |
F.V.T.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 983 | 173 | -99.66248 | 40.9 | 298.15 | 0.333 | 11.668 | -3.479 |
Y.V.S.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 37 | 1,473 | 625 | -112.3015 | 17.009 | 298.15 | 0.707 | 11.515 | -3.433 |
L.V.S.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 26 | 1,135 | 124 | -83.87268 | 34.099 | 298.15 | 0.424 | 12.104 | -3.609 |
F.V.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 31 | 811 | 137 | -95.59442 | 58.946 | 298.15 | 0.289 | 10.863 | -3.239 |
T.S.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 25 | 612 | 64 | -81.60385 | 65.388 | 298.15 | 0.279 | 9.937 | -2.963 |
F.S.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 32 | 1,556 | 306 | -98.76048 | 38.01 | 298.15 | 0.427 | 12.63 | -3.766 |
F.S.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 1,128 | 292 | -92.42596 | 26.885 | 298.15 | 0.531 | 11.612 | -3.462 |
W.L.S.Y | CC(C)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 | 75 | 40 | 2,164 | 1,263 | -119.13269 | 6.254 | 298.15 | 0.79 | 12.918 | -3.852 |
L.S.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](CO)NC1=O | 4 | 62 | 28 | 1,672 | 214 | -90.20782 | 50.283 | 298.15 | 0.424 | 12.482 | -3.721 |
Y.F.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 37 | 1,676 | 541 | -112.29284 | 15.654 | 298.15 | 0.663 | 11.748 | -3.503 |
Y.L.T.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 33 | 1,676 | 556 | -103.73496 | 24.424 | 298.15 | 0.558 | 11.729 | -3.497 |
Y.H.G.Y | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 66 | 38 | 356 | 173 | -112.05031 | 14.171 | 298.15 | 0.609 | 8.677 | -2.587 |
F.T.S.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 35 | 774 | 282 | -105.04493 | 28.194 | 298.15 | 0.687 | 9.749 | -2.907 |
L.S.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](CO)NC1=O | 4 | 60 | 28 | 1,850 | 345 | -91.1055 | 21.675 | 298.15 | 0.59 | 11.893 | -3.546 |
F.L.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 33 | 2,539 | 818 | -101.92565 | 21.607 | 298.15 | 0.624 | 13.264 | -3.955 |
Y.S.S.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 64 | 36 | 882 | 539 | -110.02788 | 10.707 | 298.15 | 0.803 | 9.839 | -2.934 |
F.S.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 31 | 696 | 222 | -97.39097 | 52.831 | 298.15 | 0.575 | 8.936 | -2.664 |
T.S.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 49 | 25 | 393 | 59 | -82.50427 | 76.15 | 298.15 | 0.353 | 8.265 | -2.464 |
L.T.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]([C@@H](C)O)NC1=O | 4 | 66 | 30 | 3,663 | 800 | -97.44164 | 18.85 | 298.15 | 0.731 | 13.52 | -4.031 |
T.T.A.S | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 25 | 502 | 92 | -82.5036 | 65.671 | 298.15 | 0.418 | 8.701 | -2.594 |
T.T.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 48 | 24 | 683 | 60 | -78.44132 | 78.919 | 298.15 | 0.245 | 9.78 | -2.916 |
L.S.T.T | 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](CO)NC1=O | 4 | 58 | 28 | 1,528 | 371 | -92.00286 | 33.835 | 298.15 | 0.42 | 11.327 | -3.377 |
W.L.S.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 74 | 39 | 2,023 | 1,077 | -115.05546 | 14.915 | 298.15 | 0.79 | 12.056 | -3.595 |
T.V.V.S | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 27 | 1,159 | 99 | -87.9398 | 79.575 | 298.15 | 0.293 | 10.391 | -3.098 |
W.T.S.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 73 | 41 | 711 | 504 | -120.53252 | 43.906 | 298.15 | 1.17 | 7.737 | -2.307 |
F.S.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 35 | 769 | 284 | -105.04509 | 29.039 | 298.15 | 0.7 | 9.739 | -2.904 |
F.A.S.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 33 | 489 | 155 | -97.81262 | 29.64 | 298.15 | 0.381 | 8.627 | -2.572 |
W.T.H.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 35 | 656 | 447 | -103.98165 | 24.174 | 298.15 | 1.083 | 8.63 | -2.573 |
F.T.V.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 572 | 129 | -96.49457 | 63.29 | 298.15 | 0.386 | 9.528 | -2.841 |
L.S.T.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,271 | 457 | -88.83236 | 15.31 | 298.15 | 0.561 | 10.703 | -3.191 |
Y.S.V.F | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 36 | 1,263 | 424 | -108.22504 | 30.976 | 298.15 | 0.627 | 11.045 | -3.293 |
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