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.L.D.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 70 | 35 | 1,517 | 401 | -110.01932 | 26.639 | 298.15 | 0.544 | 11.568 | -3.449 |
H.L.K.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 70 | 35 | 900 | 315 | -110.01895 | 30.094 | 298.15 | 0.29 | 9.973 | -2.973 |
Y.H.Y.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 76 | 44 | 537 | 228 | -128.53307 | 17.517 | 298.15 | 0.511 | 7.355 | -2.193 |
H.K.E.G | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 61 | 32 | 118 | 74 | -100.51995 | 69.858 | 298.15 | 0.401 | 5.255 | -1.567 |
W.S.Y.H | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 73 | 42 | 1,091 | 925 | -122.94488 | 9.377 | 298.15 | 0.967 | 9.321 | -2.779 |
Y.K.F.H | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 79 | 42 | 1,583 | 1,257 | -124.06346 | 5.258 | 298.15 | 0.962 | 9.077 | -2.706 |
W.H.K.K | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 42 | 3,778 | 3,614 | -125.75699 | 6.475 | 298.15 | 1.476 | 11.762 | -3.507 |
Y.V.H.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 74 | 40 | 1,483 | 642 | -117.47342 | 11.99 | 298.15 | 0.637 | 11.851 | -3.533 |
H.L.A.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 1,715 | 564 | -90.03186 | 11.255 | 298.15 | 0.693 | 11.758 | -3.506 |
H.K.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 67 | 34 | 1,049 | 283 | -106.85225 | 1.352 | 298.15 | 0.394 | 9.871 | -2.943 |
W.D.K.H | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 75 | 41 | 189 | 125 | -123.15467 | 86.258 | 298.15 | 0.282 | 3.993 | -1.191 |
H.L.C.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 54 | 28 | 835 | 369 | -86.8652 | 14.009 | 298.15 | 0.62 | 10.113 | -3.015 |
H.K.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 73 | 36 | 1,011 | 272 | -113.19136 | 20.269 | 298.15 | 0.597 | 11.124 | -3.317 |
H.L.A.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | 4 | 67 | 32 | 2,603 | 1,688 | -99.70767 | 24.073 | 298.15 | 0.939 | 11.922 | -3.554 |
Y.A.H.F | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 68 | 38 | 1,317 | 618 | -111.13876 | 12.654 | 298.15 | 0.847 | 11.306 | -3.371 |
H.K.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 61 | 32 | 812 | 219 | -100.51826 | 36.6 | 298.15 | 0.405 | 9.098 | -2.712 |
W.T.G.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 62 | 35 | 345 | 229 | -103.98484 | 30.779 | 298.15 | 0.807 | 7.228 | -2.155 |
W.W.L.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 84 | 46 | 1,366 | 798 | -132.04839 | 15.339 | 298.15 | 0.894 | 11.081 | -3.304 |
W.D.Y.H | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 44 | 423 | 296 | -129.18443 | 27.962 | 298.15 | 0.624 | 6.001 | -1.789 |
F.H.L.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 36 | 2,045 | 604 | -108.00951 | 40.821 | 298.15 | 0.478 | 11.546 | -3.442 |
W.C.W.H | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 76 | 44 | 303 | 302 | -125.7991 | 29.514 | 298.15 | 1.071 | 6.013 | -1.793 |
W.H.W.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 4 | 85 | 49 | 959 | 812 | -137.43471 | 9.593 | 298.15 | 1.175 | 9.973 | -2.973 |
W.Y.Y.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 83 | 48 | 1,590 | 1,209 | -137.84856 | 20.423 | 298.15 | 1.349 | 10.432 | -3.11 |
F.L.V.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 36 | 1,857 | 585 | -108.00936 | 22.664 | 298.15 | 0.7 | 12.621 | -3.763 |
H.K.D.D | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 64 | 35 | 37 | 32 | -110.81589 | 58.595 | 298.15 | 0.209 | 3.139 | -0.936 |
W.S.C.H | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 63 | 36 | 651 | 645 | -107.22558 | 12.294 | 298.15 | 1.183 | 8.129 | -2.424 |
F.H.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 40 | 2,099 | 886 | -116.56272 | 21.458 | 298.15 | 0.718 | 11.6 | -3.458 |
W.Y.L.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 81 | 44 | 1,809 | 1,201 | -128.38379 | 30.731 | 298.15 | 0.885 | 10.244 | -3.054 |
H.L.C.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 2,097 | 1,283 | -93.27664 | 6.937 | 298.15 | 1.08 | 12.12 | -3.614 |
H.L.C.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 31 | 1,282 | 346 | -96.36919 | 53.18 | 298.15 | 0.554 | 10.838 | -3.231 |
W.C.L.H | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 71 | 38 | 2,259 | 1,623 | -112.66248 | 16.312 | 298.15 | 1.031 | 11.418 | -3.404 |
W.V.S.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 37 | 895 | 581 | -110.31428 | 25.248 | 298.15 | 0.674 | 9.359 | -2.79 |
H.K.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 33 | 318 | 96 | -103.69112 | 54.205 | 298.15 | 0.597 | 7.582 | -2.261 |
W.T.K.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 76 | 40 | 754 | 549 | -120.07203 | 55.852 | 298.15 | 0.73 | 7.159 | -2.135 |
Y.V.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 37 | 2,728 | 1,054 | -112.08612 | 17.275 | 298.15 | 0.682 | 12.835 | -3.827 |
H.L.T.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 34 | 3,720 | 2,540 | -106.94202 | 39.224 | 298.15 | 0.78 | 10.514 | -3.135 |
H.L.A.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 62 | 30 | 1,767 | 293 | -93.12123 | 16.006 | 298.15 | 0.524 | 12.622 | -3.763 |
H.L.T.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 1,693 | 497 | -97.26586 | 18.355 | 298.15 | 0.811 | 11.929 | -3.557 |
W.E.G.H | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 64 | 37 | 313 | 313 | -110.21584 | 30.894 | 298.15 | 1.298 | 6.683 | -1.993 |
Y.H.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 36 | 1,323 | 536 | -109.00096 | 25.368 | 298.15 | 0.744 | 10.308 | -3.073 |
H.K.K.S | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 70 | 34 | 2,341 | 2,207 | -107.19019 | 4.98 | 298.15 | 0.87 | 10.253 | -3.057 |
W.L.E.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 76 | 41 | 587 | 277 | -122.88569 | 13.44 | 298.15 | 0.699 | 10.695 | -3.189 |
H.K.E.K | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 75 | 37 | 1,817 | 1,362 | -116.61092 | 8.014 | 298.15 | 0.891 | 11.193 | -3.337 |
H.L.H.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 74 | 37 | 1,251 | 843 | -113.02264 | 36.262 | 298.15 | 0.525 | 8.348 | -2.489 |
W.Y.S.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 73 | 42 | 736 | 625 | -122.94573 | 18.297 | 298.15 | 1.292 | 9.08 | -2.707 |
W.T.H.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 75 | 42 | 772 | 497 | -122.03812 | 11.291 | 298.15 | 0.655 | 10.09 | -3.008 |
F.F.L.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 76 | 40 | 2,275 | 912 | -116.56213 | 15.535 | 298.15 | 0.963 | 12.666 | -3.776 |
F.A.H.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 67 | 37 | 347 | 92 | -107.06304 | 30.556 | 298.15 | 0.474 | 8.876 | -2.646 |
W.D.G.H | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 61 | 36 | 258 | 258 | -107.04784 | 27.009 | 298.15 | 0.922 | 5.691 | -1.697 |
W.F.G.H | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 68 | 39 | 329 | 255 | -111.63778 | 10.7 | 298.15 | 0.701 | 8.167 | -2.435 |
H.L.G.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)CNC1=O | 4 | 50 | 26 | 498 | 161 | -80.44999 | 21.349 | 298.15 | 0.572 | 9.348 | -2.787 |
H.V.H.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 71 | 36 | 927 | 564 | -109.85659 | 56.75 | 298.15 | 0.453 | 7.007 | -2.089 |
W.H.W.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 86 | 50 | 954 | 837 | -141.51279 | 14.316 | 298.15 | 1.353 | 9.772 | -2.913 |
H.L.C.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 1,877 | 858 | -97.26433 | 11.428 | 298.15 | 0.642 | 11.703 | -3.489 |
F.V.L.H | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 72 | 36 | 2,105 | 628 | -108.0091 | 8.198 | 298.15 | 0.745 | 12.708 | -3.789 |
E.A.D.C | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 50 | 28 | 1,046 | 646 | -90.97709 | 10.218 | 298.15 | 0.794 | 9.377 | -2.796 |
L.D.S.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 53 | 27 | 1,123 | 333 | -87.83219 | 15.605 | 298.15 | 0.641 | 11.457 | -3.416 |
D.S.A.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 45 | 25 | 236 | 121 | -82.39486 | 38.834 | 298.15 | 0.387 | 5.36 | -1.598 |
W.W.D.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 45 | 290 | 288 | -132.99834 | 15.717 | 298.15 | 1.157 | 7.553 | -2.252 |
L.D.G.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 50 | 26 | 769 | 294 | -84.66466 | 29.661 | 298.15 | 0.667 | 9.015 | -2.688 |
Y.D.G.S | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 52 | 30 | 510 | 377 | -94.12855 | 22.657 | 298.15 | 0.77 | 6.903 | -2.058 |
Y.D.S.C | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 32 | 823 | 636 | -100.54038 | 8.058 | 298.15 | 1.156 | 10.257 | -3.058 |
E.D.G.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 43 | 25 | 121 | 121 | -81.3974 | 54.925 | 298.15 | 0.502 | 2.871 | -0.856 |
Y.T.D.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 55 | 31 | 335 | 147 | -97.30227 | 33.493 | 298.15 | 0.673 | 7.184 | -2.142 |
F.D.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 31 | 1,282 | 455 | -95.48886 | 10.863 | 298.15 | 0.745 | 12.279 | -3.661 |
W.D.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 36 | 2,277 | 1,440 | -109.6443 | 11.514 | 298.15 | 1.076 | 12.261 | -3.656 |
L.D.G.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 55 | 27 | 1,351 | 226 | -86.93666 | 23.659 | 298.15 | 0.596 | 11.682 | -3.483 |
E.D.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 55 | 29 | 1,123 | 514 | -94.06706 | 30.263 | 298.15 | 0.472 | 8.318 | -2.48 |
Y.D.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 37 | 971 | 554 | -116.20097 | 17.502 | 298.15 | 0.533 | 10.876 | -3.243 |
D.G.G.G | O=C(O)C[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC1=O | 4 | 34 | 20 | 29 | 29 | -64.76323 | 34.704 | 298.15 | 0.375 | 3.361 | -1.002 |
T.V.D.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 50 | 26 | 508 | 128 | -84.66943 | 75.565 | 298.15 | 0.416 | 8.265 | -2.464 |
F.S.D.G | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 51 | 29 | 284 | 191 | -90.05133 | 23.933 | 298.15 | 0.62 | 6.297 | -1.877 |
T.D.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 49 | 27 | 378 | 221 | -88.81012 | 24.201 | 298.15 | 0.801 | 7.687 | -2.292 |
D.S.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 45 | 25 | 356 | 197 | -82.39333 | 32.344 | 298.15 | 0.571 | 6.339 | -1.89 |
E.D.S.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 47 | 27 | 144 | 143 | -88.62939 | 45.14 | 298.15 | 0.677 | 3.85 | -1.148 |
L.D.C.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 57 | 29 | 1,595 | 523 | -94.24741 | 24.868 | 298.15 | 0.661 | 11.985 | -3.573 |
W.T.D.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 62 | 35 | 883 | 617 | -107.37813 | 11.046 | 298.15 | 0.974 | 9.827 | -2.93 |
T.D.C.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 51 | 29 | 593 | 333 | -95.04224 | 22.932 | 298.15 | 1.099 | 8.791 | -2.621 |
L.V.D.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 29 | 2,000 | 574 | -93.34933 | 24.042 | 298.15 | 0.763 | 11.62 | -3.464 |
L.D.C.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 53 | 27 | 1,843 | 454 | -87.01481 | 20.602 | 298.15 | 0.795 | 11.432 | -3.409 |
D.S.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 47 | 27 | 131 | 64 | -88.63069 | 44.867 | 298.15 | 0.294 | 4.761 | -1.42 |
F.D.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 35 | 1,071 | 391 | -108.95745 | 35.42 | 298.15 | 0.434 | 8.612 | -2.568 |
L.D.S.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 59 | 29 | 1,393 | 299 | -94.16694 | 22.96 | 298.15 | 0.476 | 11.739 | -3.5 |
L.D.S.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 59 | 31 | 1,673 | 1,025 | -101.29519 | 14.562 | 298.15 | 0.775 | 10.789 | -3.217 |
W.D.G.D | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 57 | 34 | 523 | 520 | -104.02669 | 12.099 | 298.15 | 1.131 | 7.989 | -2.382 |
D.S.G.S | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 42 | 24 | 124 | 122 | -79.2239 | 39.535 | 298.15 | 0.45 | 3.351 | -0.999 |
F.C.D.S | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 31 | 658 | 489 | -96.46261 | 9.03 | 298.15 | 0.91 | 9.205 | -2.744 |
E.S.D.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 29 | 419 | 419 | -95.85856 | 17.605 | 298.15 | 0.988 | 6.762 | -2.016 |
E.D.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 46 | 26 | 313 | 140 | -84.56712 | 57.884 | 298.15 | 0.475 | 4.863 | -1.45 |
E.D.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 54 | 30 | 664 | 414 | -98.2129 | 17.366 | 298.15 | 0.674 | 7.92 | -2.361 |
W.D.G.F | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 64 | 37 | 695 | 553 | -108.61854 | 5.852 | 298.15 | 0.907 | 10.058 | -2.999 |
T.D.S.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 51 | 29 | 296 | 175 | -95.86037 | 18.544 | 298.15 | 0.458 | 7.066 | -2.107 |
D.G.A.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 40 | 22 | 169 | 42 | -71.10195 | 45.318 | 298.15 | 0.498 | 7.606 | -2.268 |
Y.A.D.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 55 | 31 | 582 | 323 | -96.48079 | 28.05 | 298.15 | 0.918 | 7.785 | -2.321 |
W.D.G.G | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 4 | 51 | 30 | 102 | 102 | -90.56308 | 54.93 | 298.15 | 0.516 | 2.921 | -0.871 |
D.G.A.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 37 | 21 | 43 | 17 | -67.93432 | 38.74 | 298.15 | 0.368 | 5.3 | -1.58 |
D.G.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 41 | 23 | 233 | 111 | -74.34697 | 44.102 | 298.15 | 1.009 | 7.191 | -2.144 |
E.C.D.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 29 | 640 | 605 | -94.22339 | 33.942 | 298.15 | 1.484 | 7.121 | -2.123 |
E.D.C.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 51 | 29 | 411 | 406 | -95.04147 | 14.296 | 298.15 | 0.774 | 6.46 | -1.926 |
D.S.C.S | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 26 | 234 | 230 | -85.63869 | 20.325 | 298.15 | 0.818 | 5.906 | -1.761 |
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