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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Y.C.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 37 | 2,031 | 799 | -111.4838 | 6.701 | 298.15 | 0.854 | 12.592 | -3.754 |
H.G.V.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 27 | 476 | 151 | -83.6987 | 28.985 | 298.15 | 0.61 | 8.363 | -2.493 |
F.H.G.F | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 64 | 36 | 121 | 57 | -103.89591 | 48.137 | 298.15 | 0.597 | 6.207 | -1.851 |
W.L.Y.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 2,413 | 1,483 | -118.31579 | 9.949 | 298.15 | 1.054 | 12.48 | -3.721 |
W.W.C.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 83 | 48 | 1,273 | 1,264 | -135.11252 | 13.379 | 298.15 | 1.689 | 9.658 | -2.88 |
W.S.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 33 | 1,073 | 761 | -101.14355 | 7.828 | 298.15 | 0.932 | 10.365 | -3.09 |
F.V.C.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 35 | 1,678 | 455 | -103.32935 | 12 | 298.15 | 0.807 | 12.863 | -3.835 |
L.S.V.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 27 | 1,828 | 504 | -87.11659 | 19.419 | 298.15 | 0.621 | 12.45 | -3.712 |
T.C.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 45 | 23 | 478 | 91 | -74.45324 | 32.96 | 298.15 | 0.322 | 9.595 | -2.861 |
W.T.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 2,009 | 1,033 | -106.58462 | 21.01 | 298.15 | 0.986 | 11.782 | -3.513 |
L.S.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 60 | 28 | 3,434 | 1,047 | -90.28197 | 6.745 | 298.15 | 0.865 | 14.1 | -4.204 |
W.A.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 32 | 1,615 | 630 | -96.18483 | 13.093 | 298.15 | 0.898 | 12.554 | -3.743 |
L.T.S.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 27 | 1,760 | 689 | -88.01272 | 10.993 | 298.15 | 0.585 | 12.195 | -3.636 |
Y.L.S.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 32 | 2,202 | 922 | -99.74612 | 5.386 | 298.15 | 0.867 | 13.282 | -3.96 |
W.C.V.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 34 | 1,976 | 696 | -102.51916 | 20.101 | 298.15 | 0.678 | 12.403 | -3.698 |
W.L.S.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 1,647 | 964 | -103.41161 | 6.333 | 298.15 | 0.828 | 12.388 | -3.693 |
Y.F.A.C | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 34 | 1,533 | 657 | -101.07159 | 12.575 | 298.15 | 0.827 | 11.917 | -3.553 |
L.V.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 65 | 29 | 5,055 | 921 | -92.55481 | 5.581 | 298.15 | 0.779 | 14.811 | -4.416 |
T.S.S.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 47 | 25 | 383 | 222 | -83.39353 | 46.088 | 298.15 | 0.782 | 6.343 | -1.891 |
L.C.V.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 28 | 2,284 | 505 | -90.28742 | 14.247 | 298.15 | 0.538 | 12.994 | -3.874 |
W.C.F.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 66 | 37 | 956 | 785 | -108.79924 | 10.827 | 298.15 | 1.271 | 10.053 | -2.997 |
W.C.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 2,458 | 1,050 | -106.58364 | 10.312 | 298.15 | 0.815 | 13.382 | -3.99 |
Y.C.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 2,597 | 1,134 | -110.57209 | 6.36 | 298.15 | 0.957 | 13.613 | -4.059 |
W.C.A.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 31 | 929 | 639 | -93.91155 | 8.977 | 298.15 | 0.993 | 10.299 | -3.071 |
L.V.C.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 26 | 2,339 | 299 | -83.0546 | 12.682 | 298.15 | 0.59 | 13.848 | -4.129 |
Y.C.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 32 | 2,547 | 1,296 | -98.93093 | 16.731 | 298.15 | 0.988 | 12.103 | -3.609 |
Y.F.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 36 | 1,814 | 669 | -107.40616 | 9.96 | 298.15 | 0.471 | 12.761 | -3.805 |
H.G.A.E | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 50 | 28 | 42 | 15 | -87.58852 | 97.298 | 298.15 | 0.068 | 2.464 | -0.735 |
V.S.S.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 25 | 369 | 122 | -82.49611 | 62.852 | 298.15 | 0.58 | 7.23 | -2.156 |
V.A.S.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 48 | 24 | 511 | 90 | -77.61633 | 30.97 | 298.15 | 0.272 | 9.553 | -2.848 |
H.S.C.H | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 56 | 32 | 194 | 194 | -97.90896 | 27.097 | 298.15 | 0.692 | 4.914 | -1.465 |
L.C.A.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 24 | 1,298 | 196 | -76.72006 | 12.067 | 298.15 | 0.493 | 12.738 | -3.798 |
F.C.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 2,142 | 662 | -98.84055 | 8.749 | 298.15 | 0.56 | 13.402 | -3.996 |
W.C.Y.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 67 | 38 | 1,037 | 851 | -112.87947 | 10.909 | 298.15 | 0.971 | 9.036 | -2.694 |
L.C.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](CS)NC1=O | 4 | 65 | 29 | 4,736 | 905 | -92.55495 | 5.602 | 298.15 | 0.821 | 15.3 | -4.562 |
W.S.F.C | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 66 | 37 | 824 | 643 | -108.80017 | 16.905 | 298.15 | 1.183 | 8.874 | -2.646 |
Y.T.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 33 | 2,074 | 781 | -102.91815 | 4.602 | 298.15 | 0.689 | 13.186 | -3.932 |
W.L.C.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 75 | 40 | 2,590 | 1,566 | -118.31509 | 4.186 | 298.15 | 0.995 | 13.503 | -4.026 |
Y.S.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 31 | 786 | 322 | -96.58086 | 21.532 | 298.15 | 0.528 | 10.531 | -3.14 |
W.C.V.F | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 38 | 1,677 | 788 | -111.07198 | 12.537 | 298.15 | 0.821 | 12.382 | -3.692 |
Y.C.V.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 31 | 1,437 | 675 | -96.58034 | 9.914 | 298.15 | 0.62 | 11.434 | -3.409 |
L.C.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](CS)NC1=O | 4 | 63 | 29 | 3,288 | 780 | -93.45347 | 10.65 | 298.15 | 0.628 | 14.4 | -4.293 |
Y.S.C.Y | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 64 | 36 | 1,100 | 734 | -109.21134 | 5.637 | 298.15 | 0.962 | 11.122 | -3.316 |
W.V.C.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 75 | 41 | 1,479 | 921 | -118.81614 | 20.41 | 298.15 | 0.995 | 10.616 | -3.165 |
W.C.Y.V | CC(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 | 72 | 39 | 1,988 | 1,140 | -115.14833 | 8.862 | 298.15 | 0.778 | 12.515 | -3.731 |
F.L.C.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 32 | 3,244 | 610 | -97.94226 | 7.381 | 298.15 | 0.769 | 14.443 | -4.306 |
W.H.G.F | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 68 | 39 | 115 | 69 | -111.63992 | 41.412 | 298.15 | 0.632 | 5.246 | -1.564 |
F.V.S.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 30 | 1,210 | 462 | -92.50278 | 16.321 | 298.15 | 0.609 | 11.27 | -3.36 |
W.V.T.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 34 | 1,924 | 860 | -103.41657 | 13.074 | 298.15 | 0.681 | 12.371 | -3.688 |
F.V.S.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 30 | 750 | 271 | -93.32072 | 46.679 | 298.15 | 0.477 | 8.855 | -2.64 |
F.L.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 33 | 3,981 | 1,671 | -101.10729 | 3.636 | 298.15 | 0.835 | 14.987 | -4.468 |
Y.C.F.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 72 | 40 | 1,659 | 802 | -115.95887 | 4.337 | 298.15 | 0.86 | 12.311 | -3.671 |
Y.V.C.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 1,593 | 515 | -92.51864 | 11.666 | 298.15 | 0.593 | 12.698 | -3.786 |
W.T.W.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]c3ccccc23)NC1=O | 4 | 73 | 41 | 1,414 | 1,072 | -119.71437 | 11.452 | 298.15 | 1.338 | 10.971 | -3.271 |
W.V.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 34 | 1,969 | 672 | -102.52004 | 46.236 | 298.15 | 0.709 | 11.512 | -3.432 |
W.L.C.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 78 | 42 | 2,459 | 1,681 | -121.98162 | 9.992 | 298.15 | 1.012 | 11.832 | -3.528 |
Y.C.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 28 | 668 | 180 | -86.18418 | 25.047 | 298.15 | 0.706 | 10.496 | -3.129 |
Y.C.Y.F | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 73 | 41 | 2,446 | 1,428 | -120.03664 | 3.56 | 298.15 | 1.142 | 13.651 | -4.07 |
W.C.A.Y | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 37 | 1,447 | 868 | -108.81426 | 4.39 | 298.15 | 0.843 | 11.79 | -3.515 |
Y.T.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 31 | 940 | 475 | -97.47838 | 12.268 | 298.15 | 0.892 | 10.352 | -3.086 |
W.S.V.C | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 33 | 997 | 489 | -100.24774 | 24.978 | 298.15 | 0.972 | 10.143 | -3.024 |
W.L.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 36 | 3,479 | 1,925 | -108.85097 | 14.915 | 298.15 | 0.972 | 13.429 | -4.004 |
T.C.V.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 26 | 839 | 166 | -84.84841 | 24.906 | 298.15 | 0.453 | 10.018 | -2.987 |
W.V.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 35 | 2,263 | 1,039 | -105.68616 | 31.463 | 298.15 | 0.881 | 11.867 | -3.538 |
Y.F.C.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 72 | 40 | 1,810 | 889 | -115.95921 | 4.368 | 298.15 | 0.861 | 12.666 | -3.776 |
F.S.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 52 | 28 | 334 | 137 | -86.98647 | 38.193 | 298.15 | 0.513 | 7.193 | -2.144 |
Y.S.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 1,670 | 764 | -99.74652 | 6.837 | 298.15 | 0.712 | 12.644 | -3.77 |
F.C.H.G | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 55 | 31 | 201 | 136 | -92.25152 | 28.724 | 298.15 | 0.656 | 6.051 | -1.804 |
F.T.H.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 58 | 32 | 471 | 205 | -96.23904 | 41.178 | 298.15 | 0.754 | 7.849 | -2.34 |
W.C.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 38 | 1,471 | 688 | -111.07212 | 12.06 | 298.15 | 0.834 | 12.092 | -3.605 |
T.A.S.S | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 24 | 512 | 169 | -79.33104 | 55.02 | 298.15 | 0.516 | 7.281 | -2.171 |
L.S.C.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 27 | 2,281 | 439 | -87.11647 | 12.864 | 298.15 | 0.758 | 13.233 | -3.946 |
H.G.V.S | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 27 | 431 | 167 | -84.51502 | 50.884 | 298.15 | 0.678 | 7.981 | -2.38 |
Y.L.V.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 33 | 3,761 | 1,362 | -102.01905 | 10.524 | 298.15 | 0.771 | 14.001 | -4.174 |
L.S.S.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 26 | 982 | 372 | -85.66173 | 23.355 | 298.15 | 0.692 | 9.573 | -2.854 |
W.C.Y.C | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 67 | 38 | 1,484 | 1,220 | -112.05892 | 5.444 | 298.15 | 1.396 | 11.84 | -3.53 |
H.G.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 50 | 26 | 346 | 54 | -80.45375 | 81.448 | 298.15 | 0.335 | 7.844 | -2.339 |
W.L.A.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 64 | 33 | 2,175 | 1,051 | -99.35092 | 10.586 | 298.15 | 0.883 | 12.513 | -3.731 |
F.S.H.G | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 55 | 31 | 290 | 204 | -93.06785 | 39.701 | 298.15 | 0.936 | 6.348 | -1.893 |
H.H.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 55 | 31 | 222 | 98 | -94.66471 | 27.521 | 298.15 | 0.49 | 6.387 | -1.904 |
T.C.V.T | CC(C)[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 | 55 | 27 | 1,240 | 303 | -88.01871 | 24.304 | 298.15 | 0.403 | 11.431 | -3.408 |
W.V.S.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 33 | 1,574 | 947 | -100.24517 | 10.052 | 298.15 | 0.778 | 11.533 | -3.439 |
W.Y.Y.D | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 46 | 916 | 712 | -134.83169 | 18.008 | 298.15 | 0.986 | 8.89 | -2.651 |
W.T.C.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](CS)NC1=O | 4 | 62 | 35 | 948 | 698 | -107.37772 | 20.231 | 298.15 | 1.102 | 9.05 | -2.698 |
W.E.G.D | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 60 | 35 | 731 | 724 | -107.19584 | 14.908 | 298.15 | 1.3 | 8.137 | -2.426 |
W.C.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 36 | 1,998 | 1,413 | -109.6445 | 10.356 | 298.15 | 1.188 | 12.046 | -3.591 |
W.D.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 66 | 35 | 2,201 | 948 | -106.39972 | 9.934 | 298.15 | 0.825 | 12.729 | -3.795 |
Y.S.F.D | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 37 | 681 | 418 | -112.18459 | 29.083 | 298.15 | 1.055 | 8.167 | -2.435 |
W.S.S.D | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 34 | 482 | 481 | -105.02344 | 26.043 | 298.15 | 1.38 | 7.297 | -2.176 |
L.T.A.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 28 | 1,947 | 315 | -91.00234 | 3.362 | 298.15 | 0.578 | 13.443 | -4.008 |
F.C.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 33 | 2,166 | 1,020 | -101.90075 | 5.404 | 298.15 | 0.891 | 12.912 | -3.85 |
F.D.L.E | CC(C)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 | 68 | 36 | 3,025 | 1,495 | -112.12166 | 14.28 | 298.15 | 0.622 | 10.714 | -3.195 |
W.A.L.D | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 66 | 35 | 1,511 | 720 | -106.4003 | 34.619 | 298.15 | 0.681 | 10.781 | -3.214 |
F.L.A.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 62 | 32 | 2,170 | 562 | -98.65682 | 11.694 | 298.15 | 0.626 | 12.672 | -3.778 |
W.D.L.E | CC(C)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 | 72 | 39 | 1,967 | 1,452 | -119.86357 | 24.239 | 298.15 | 0.913 | 10.239 | -3.053 |
Y.G.F.D | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 35 | 445 | 258 | -104.95477 | 33.832 | 298.15 | 0.614 | 6.967 | -2.077 |
F.S.S.D | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 31 | 267 | 181 | -97.28195 | 45.638 | 298.15 | 0.703 | 5.291 | -1.578 |
L.G.V.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 55 | 27 | 1,566 | 296 | -86.93543 | 15.157 | 298.15 | 0.525 | 12.622 | -3.763 |
W.V.W.D | CC(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 | 77 | 43 | 1,172 | 724 | -125.8652 | 35.671 | 298.15 | 1.019 | 9.828 | -2.93 |
W.W.D.F | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 47 | 822 | 694 | -134.41857 | 16.375 | 298.15 | 1.124 | 8.74 | -2.606 |
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