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.T.E.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 65 | 36 | 740 | 524 | -111.36588 | 26.719 | 298.15 | 1.067 | 8.381 | -2.499 |
E.G.V.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 26 | 1,149 | 479 | -83.84933 | 20.347 | 298.15 | 0.848 | 10.136 | -3.022 |
F.E.G.F | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 63 | 35 | 915 | 510 | -104.0446 | 8.458 | 298.15 | 0.914 | 10.723 | -3.197 |
L.E.E.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 61 | 31 | 411 | 64 | -100.41068 | 25.269 | 298.15 | 0.347 | 10.443 | -3.114 |
Y.E.C.C | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 33 | 1,506 | 1,283 | -102.89186 | 8.354 | 298.15 | 1.202 | 10.339 | -3.083 |
L.E.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 65 | 31 | 3,985 | 1,690 | -99.68581 | 18.593 | 298.15 | 0.523 | 11.236 | -3.35 |
E.T.E.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 57 | 31 | 288 | 154 | -102.20195 | 83.173 | 298.15 | 0.435 | 4.007 | -1.195 |
W.A.E.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 57 | 32 | 859 | 613 | -96.89986 | 12.526 | 298.15 | 1.163 | 10.208 | -3.043 |
W.H.E.C | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 39 | 251 | 251 | -116.63124 | 21.74 | 298.15 | 1.24 | 7.189 | -2.143 |
Y.E.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 32 | 1,182 | 649 | -99.64816 | 21.657 | 298.15 | 0.876 | 9.511 | -2.836 |
E.G.L.A | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 52 | 26 | 1,431 | 334 | -83.7706 | 19.543 | 298.15 | 0.897 | 12.2 | -3.637 |
E.G.G.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC1=O | 4 | 41 | 23 | 193 | 191 | -74.34452 | 34.193 | 298.15 | 1.171 | 6.058 | -1.806 |
E.S.V.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 29 | 1,038 | 235 | -94.1703 | 69.998 | 298.15 | 0.272 | 9.391 | -2.8 |
Y.E.E.G | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 60 | 34 | 384 | 274 | -106.70281 | 36.249 | 298.15 | 0.522 | 6.476 | -1.931 |
L.A.E.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 61 | 31 | 256 | 32 | -100.4105 | 34.83 | 298.15 | 0.321 | 9.715 | -2.897 |
E.C.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 53 | 27 | 599 | 135 | -87.02022 | 90.838 | 298.15 | 0.244 | 6.858 | -2.045 |
Y.E.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 38 | 519 | 163 | -119.37465 | 11.441 | 298.15 | 0.439 | 11.158 | -3.327 |
E.A.S.E | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 29 | 83 | 32 | -94.97245 | 66.308 | 298.15 | 0.235 | 3.787 | -1.129 |
E.G.A.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 43 | 23 | 356 | 79 | -74.27071 | 37.842 | 298.15 | 0.813 | 9.021 | -2.69 |
F.G.E.S | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 30 | 424 | 312 | -93.22047 | 30.326 | 298.15 | 1.046 | 7.254 | -2.163 |
L.E.S.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 60 | 30 | 1,517 | 433 | -98.23548 | 23.779 | 298.15 | 0.513 | 10.076 | -3.004 |
E.S.G.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 45 | 25 | 251 | 244 | -82.39431 | 38.114 | 298.15 | 0.983 | 5.212 | -1.554 |
E.C.A.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 44 | 24 | 316 | 127 | -77.51777 | 83.992 | 298.15 | 0.47 | 4.106 | -1.224 |
Y.E.G.F | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 64 | 36 | 1,287 | 790 | -108.1218 | 4.272 | 298.15 | 0.897 | 11.453 | -3.415 |
E.E.S.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 59 | 33 | 270 | 268 | -108.43494 | 21.954 | 298.15 | 0.867 | 5.918 | -1.764 |
W.Y.E.G | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 68 | 39 | 1,601 | 1,341 | -115.86482 | 4.695 | 298.15 | 1.366 | 12.015 | -3.582 |
L.E.G.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 53 | 27 | 2,229 | 987 | -87.01449 | 6.377 | 298.15 | 1.137 | 12.838 | -3.828 |
F.E.C.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 35 | 1,324 | 1,141 | -109.03396 | 16.949 | 298.15 | 1.286 | 9.213 | -2.747 |
Y.S.E.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 64 | 36 | 143 | 95 | -113.93669 | 18.667 | 298.15 | 0.446 | 6.208 | -1.851 |
E.C.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 48 | 26 | 765 | 369 | -84.74923 | 60.118 | 298.15 | 0.771 | 5.777 | -1.722 |
Y.T.E.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 62 | 34 | 886 | 470 | -106.88402 | 29.366 | 298.15 | 0.985 | 7.918 | -2.361 |
Y.E.G.C | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 55 | 31 | 1,179 | 937 | -96.4783 | 2.703 | 298.15 | 0.962 | 11.776 | -3.511 |
Y.T.E.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 62 | 34 | 826 | 444 | -107.70053 | 18.549 | 298.15 | 0.804 | 8.794 | -2.622 |
E.G.S.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 41 | 23 | 162 | 158 | -75.16416 | 25.586 | 298.15 | 0.844 | 5.538 | -1.651 |
E.E.V.E | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 64 | 34 | 357 | 113 | -110.70708 | 42.694 | 298.15 | 0.679 | 8.333 | -2.484 |
F.V.E.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 59 | 31 | 796 | 263 | -95.4921 | 21.829 | 298.15 | 0.672 | 10.653 | -3.176 |
F.E.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 53 | 29 | 640 | 265 | -89.15768 | 14.412 | 298.15 | 0.787 | 10.045 | -2.995 |
E.C.V.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 28 | 1,750 | 795 | -90.26242 | 27.87 | 298.15 | 0.864 | 9.797 | -2.921 |
E.C.G.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 45 | 25 | 618 | 587 | -80.7597 | 12.201 | 298.15 | 1.118 | 7.926 | -2.363 |
W.E.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 57 | 32 | 639 | 404 | -96.90241 | 42.622 | 298.15 | 1.22 | 7.965 | -2.375 |
W.L.E.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 70 | 37 | 2,182 | 1,520 | -113.63091 | 18.142 | 298.15 | 0.978 | 11.239 | -3.351 |
W.E.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 40 | 648 | 283 | -123.04047 | 12.922 | 298.15 | 0.781 | 11.046 | -3.293 |
E.C.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 57 | 31 | 165 | 78 | -101.38707 | 23.259 | 298.15 | 0.348 | 6.249 | -1.863 |
E.V.T.E | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 32 | 151 | 18 | -104.47813 | 66.466 | 298.15 | 0.277 | 8.285 | -2.47 |
L.E.S.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 57 | 29 | 1,045 | 467 | -95.06398 | 23.615 | 298.15 | 0.549 | 9.071 | -2.705 |
W.E.G.C | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 58 | 33 | 931 | 910 | -100.14583 | 12.829 | 298.15 | 1.419 | 8.837 | -2.635 |
E.S.V.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 50 | 26 | 511 | 175 | -84.66802 | 44.106 | 298.15 | 0.802 | 8.678 | -2.587 |
E.C.G.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 45 | 25 | 390 | 386 | -81.57702 | 34.962 | 298.15 | 1.396 | 6.765 | -2.017 |
E.C.V.A | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 53 | 27 | 1,126 | 285 | -87.02012 | 80.072 | 298.15 | 0.355 | 7.774 | -2.318 |
E.C.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 52 | 28 | 572 | 294 | -91.9795 | 61.429 | 298.15 | 0.913 | 6.209 | -1.851 |
E.S.C.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 27 | 910 | 899 | -87.98764 | 3.129 | 298.15 | 0.935 | 10.019 | -2.987 |
F.E.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 34 | 134 | 43 | -105.79742 | 25.697 | 298.15 | 0.238 | 6.694 | -1.996 |
E.C.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 48 | 26 | 962 | 531 | -83.9288 | 23.485 | 298.15 | 0.626 | 7.158 | -2.134 |
E.E.E.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 55 | 31 | 113 | 113 | -101.20474 | 21.814 | 298.15 | 0.818 | 5.766 | -1.719 |
E.G.S.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 50 | 28 | 216 | 215 | -91.79971 | 53.697 | 298.15 | 0.568 | 4.446 | -1.326 |
E.C.V.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 28 | 709 | 277 | -91.08176 | 69.461 | 298.15 | 0.629 | 6.963 | -2.076 |
W.H.H.G | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 65 | 38 | 118 | 116 | -110.06357 | 37.375 | 298.15 | 0.699 | 4.299 | -1.282 |
W.L.E.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 66 | 35 | 2,435 | 1,564 | -106.40013 | 9.153 | 298.15 | 1.093 | 12.777 | -3.809 |
Y.E.G.Y | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 65 | 37 | 945 | 683 | -112.20128 | 24.073 | 298.15 | 1.298 | 9.364 | -2.792 |
W.E.C.W | O=C(O)CC[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 | 43 | 1,082 | 1,065 | -125.94542 | 12.887 | 298.15 | 1.382 | 8.704 | -2.595 |
W.A.E.S | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 61 | 34 | 1,024 | 683 | -104.13043 | 20.615 | 298.15 | 0.924 | 8.416 | -2.509 |
Y.D.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 40 | 2,205 | 1,026 | -121.69956 | 18.176 | 298.15 | 1.045 | 12.395 | -3.696 |
E.C.V.T | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 29 | 925 | 228 | -94.25317 | 70.403 | 298.15 | 0.57 | 7.852 | -2.341 |
E.G.C.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 50 | 28 | 279 | 271 | -90.98233 | 12.081 | 298.15 | 0.604 | 6.226 | -1.856 |
W.G.E.C | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 33 | 527 | 511 | -100.14777 | 26.757 | 298.15 | 0.982 | 5.91 | -1.762 |
E.E.A.G | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 49 | 27 | 39 | 16 | -87.74273 | 61.774 | 298.15 | 0.142 | 3.616 | -1.078 |
E.S.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 57 | 29 | 1,003 | 187 | -95.07022 | 63.152 | 298.15 | 0.446 | 8.034 | -2.395 |
Y.E.C.Y | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 69 | 39 | 1,443 | 1,059 | -118.61431 | 9.356 | 298.15 | 0.804 | 9.584 | -2.858 |
E.E.S.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 50 | 28 | 28 | 28 | -91.80362 | 56.633 | 298.15 | 0.274 | 2.047 | -0.61 |
W.E.S.C | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 35 | 795 | 789 | -107.37558 | 10.935 | 298.15 | 1.272 | 8.66 | -2.582 |
W.D.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 42 | 2,945 | 1,814 | -125.36596 | 32.684 | 298.15 | 1.185 | 11.433 | -3.409 |
F.L.E.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 71 | 37 | 449 | 123 | -115.29784 | 19.472 | 298.15 | 0.458 | 10.525 | -3.138 |
Y.C.D.Y | O=C(O)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 | 66 | 38 | 1,019 | 813 | -115.44511 | 11.899 | 298.15 | 1.082 | 9.231 | -2.752 |
E.E.E.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 64 | 36 | 16 | 10 | -117.84464 | 97.849 | 298.15 | 0.071 | 0.283 | -0.084 |
F.E.E.G | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 59 | 33 | 239 | 169 | -102.62576 | 43.145 | 298.15 | 0.408 | 5.76 | -1.717 |
W.E.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 37 | 2,529 | 1,781 | -112.81562 | 32.875 | 298.15 | 1.134 | 10.136 | -3.022 |
W.E.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 36 | 1,313 | 805 | -109.6491 | 31.566 | 298.15 | 0.928 | 9.532 | -2.842 |
E.E.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 58 | 32 | 252 | 117 | -104.37277 | 26.273 | 298.15 | 0.858 | 7.712 | -2.299 |
Y.E.S.S | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 33 | 547 | 439 | -104.52828 | 23.84 | 298.15 | 0.727 | 6.662 | -1.986 |
E.V.V.E | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 64 | 32 | 304 | 23 | -103.57979 | 75.414 | 298.15 | 0.16 | 9.508 | -2.835 |
Y.E.G.S | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 55 | 31 | 910 | 716 | -97.2962 | 9.276 | 298.15 | 0.939 | 9.247 | -2.757 |
W.E.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 34 | 746 | 465 | -104.13233 | 36.247 | 298.15 | 1.182 | 8.161 | -2.433 |
L.E.G.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 56 | 28 | 1,653 | 730 | -91.00235 | 19.065 | 298.15 | 0.623 | 11.228 | -3.348 |
L.E.E.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 67 | 35 | 664 | 298 | -113.87356 | 23.697 | 298.15 | 0.751 | 9.742 | -2.905 |
Y.T.E.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 67 | 37 | 163 | 73 | -117.10824 | 29.799 | 298.15 | 0.376 | 7.76 | -2.314 |
E.G.A.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 40 | 22 | 111 | 42 | -71.10312 | 38.382 | 298.15 | 0.861 | 6.97 | -2.078 |
E.T.C.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 31 | 260 | 153 | -101.38466 | 16.146 | 298.15 | 0.552 | 7.655 | -2.282 |
E.G.L.E | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 58 | 30 | 416 | 180 | -97.23898 | 18.458 | 298.15 | 0.392 | 9.033 | -2.693 |
E.C.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 50 | 26 | 905 | 294 | -83.85086 | 63.516 | 298.15 | 0.797 | 7.939 | -2.367 |
L.E.C.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 57 | 29 | 1,587 | 758 | -94.24612 | 25.946 | 298.15 | 0.754 | 9.571 | -2.854 |
W.Y.E.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 44 | 165 | 121 | -132.50467 | 9.952 | 298.15 | 0.721 | 8.377 | -2.498 |
F.E.E.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 68 | 38 | 159 | 108 | -119.2604 | 44.052 | 298.15 | 0.919 | 6.087 | -1.815 |
F.T.E.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 61 | 33 | 584 | 277 | -103.62335 | 38.244 | 298.15 | 0.776 | 8.066 | -2.405 |
E.S.A.C | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 48 | 26 | 869 | 482 | -84.74484 | 11.726 | 298.15 | 0.892 | 9.431 | -2.812 |
W.A.E.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 61 | 34 | 917 | 663 | -103.31551 | 31.758 | 298.15 | 0.829 | 7.238 | -2.158 |
H.H.S.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 62 | 36 | 106 | 106 | -107.97645 | 42.73 | 298.15 | 0.578 | 3.627 | -1.081 |
Y.E.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 34 | 1,333 | 617 | -106.80014 | 21.541 | 298.15 | 0.633 | 9.738 | -2.903 |
W.E.C.F | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 71 | 40 | 1,102 | 884 | -118.20242 | 15.191 | 298.15 | 1.029 | 8.57 | -2.555 |
L.E.C.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 60 | 30 | 2,171 | 817 | -97.41727 | 29.665 | 298.15 | 0.491 | 9.801 | -2.922 |
E.C.E.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 28 | 354 | 345 | -90.97971 | 23.656 | 298.15 | 1.002 | 6.222 | -1.855 |
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