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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
L.E.G.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 53 | 27 | 1,386 | 686 | -87.83194 | 13.664 | 298.15 | 0.845 | 10.916 | -3.255 |
W.L.E.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 75 | 40 | 933 | 474 | -123.03641 | 22.588 | 298.15 | 0.64 | 10.334 | -3.081 |
Y.C.E.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 33 | 983 | 791 | -102.89291 | 5.388 | 298.15 | 0.949 | 8.983 | -2.678 |
W.W.E.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 46 | 224 | 222 | -136.17046 | 11.343 | 298.15 | 1.166 | 8.232 | -2.454 |
W.E.E.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 72 | 41 | 239 | 235 | -127.0041 | 26.781 | 298.15 | 1.19 | 6.605 | -1.969 |
F.E.C.S | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 32 | 709 | 501 | -99.6332 | 24.745 | 298.15 | 1.229 | 8.272 | -2.466 |
E.C.V.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 29 | 1,732 | 275 | -93.35486 | 63.559 | 298.15 | 0.788 | 8.636 | -2.575 |
E.G.T.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 27 | 893 | 326 | -88.73633 | 27.124 | 298.15 | 0.639 | 8.866 | -2.643 |
F.E.S.S | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 32 | 468 | 343 | -100.45106 | 35.282 | 298.15 | 0.828 | 6.223 | -1.855 |
F.E.S.G | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 54 | 30 | 488 | 335 | -93.2202 | 23.15 | 298.15 | 0.699 | 6.627 | -1.976 |
E.S.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 50 | 26 | 532 | 165 | -84.66807 | 59.737 | 298.15 | 0.507 | 7.087 | -2.113 |
W.L.E.C | CC(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 | 70 | 37 | 1,926 | 1,312 | -112.81582 | 24.933 | 298.15 | 0.757 | 9.66 | -2.88 |
E.G.V.A | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 49 | 25 | 820 | 149 | -80.6052 | 39.139 | 298.15 | 0.805 | 10.411 | -3.104 |
E.G.S.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 45 | 25 | 620 | 594 | -81.57542 | 9.71 | 298.15 | 1.076 | 8.242 | -2.457 |
F.E.C.F | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 37 | 1,249 | 699 | -110.45955 | 20.287 | 298.15 | 0.66 | 8.134 | -2.425 |
E.C.C.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 27 | 861 | 824 | -87.17038 | 6.49 | 298.15 | 1.071 | 9.026 | -2.691 |
E.C.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 54 | 28 | 1,674 | 758 | -90.26368 | 29.283 | 298.15 | 0.672 | 8.558 | -2.552 |
Y.E.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 33 | 2,276 | 1,032 | -102.73495 | 6.943 | 298.15 | 0.959 | 12.879 | -3.84 |
W.E.E.F | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 43 | 419 | 318 | -128.42458 | 31.254 | 298.15 | 0.829 | 7.829 | -2.334 |
E.C.A.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 26 | 423 | 190 | -84.74743 | 71.821 | 298.15 | 0.75 | 5.353 | -1.596 |
F.C.E.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 63 | 35 | 77 | 47 | -109.04077 | 18.84 | 298.15 | 0.495 | 6.352 | -1.894 |
L.E.E.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 67 | 33 | 594 | 59 | -106.74525 | 50.986 | 298.15 | 0.19 | 10.704 | -3.191 |
W.E.G.G | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 4 | 54 | 31 | 338 | 335 | -93.73049 | 28.281 | 298.15 | 1.332 | 6.974 | -2.079 |
F.E.E.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 35 | 211 | 145 | -109.04076 | 10.313 | 298.15 | 0.512 | 7.606 | -2.268 |
E.G.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 50 | 26 | 872 | 329 | -83.84901 | 17.804 | 298.15 | 0.889 | 10.774 | -3.212 |
E.G.C.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 45 | 25 | 482 | 470 | -81.57629 | 8.597 | 298.15 | 0.981 | 8.163 | -2.434 |
E.S.G.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 41 | 23 | 192 | 188 | -75.162 | 34.003 | 298.15 | 0.906 | 5.181 | -1.545 |
L.V.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(C)C)NC1=O | 4 | 67 | 33 | 394 | 57 | -106.74527 | 52.527 | 298.15 | 0.215 | 10.65 | -3.175 |
E.E.V.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 55 | 29 | 137 | 29 | -94.0772 | 54.465 | 298.15 | 0.314 | 6.623 | -1.975 |
Y.E.D.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](CC(=O)O)NC1=O | 4 | 71 | 41 | 962 | 660 | -125.66518 | 12.18 | 298.15 | 0.786 | 9.001 | -2.684 |
W.S.E.G | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 58 | 33 | 524 | 524 | -100.96297 | 13.287 | 298.15 | 1.254 | 8.212 | -2.448 |
W.S.E.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 67 | 38 | 125 | 125 | -117.60223 | 46.223 | 298.15 | 0.774 | 4.127 | -1.23 |
E.S.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 28 | 703 | 408 | -92.79555 | 27.8 | 298.15 | 0.966 | 7.963 | -2.374 |
L.A.E.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 2,280 | 647 | -91.0012 | 18.243 | 298.15 | 0.586 | 10.722 | -3.197 |
E.G.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 50 | 26 | 654 | 242 | -84.66642 | 37.757 | 298.15 | 0.827 | 9.072 | -2.705 |
L.A.E.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 2,252 | 640 | -90.18554 | 32.908 | 298.15 | 0.472 | 9.417 | -2.808 |
W.D.Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 46 | 889 | 674 | -134.83204 | 17.803 | 298.15 | 0.882 | 8.566 | -2.554 |
W.C.E.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 35 | 570 | 562 | -107.37997 | 35.705 | 298.15 | 1.297 | 6.394 | -1.906 |
E.S.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 28 | 695 | 428 | -91.97844 | 18.165 | 298.15 | 0.624 | 7.664 | -2.285 |
L.S.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](CO)NC1=O | 4 | 62 | 32 | 335 | 92 | -104.47255 | 24.77 | 298.15 | 0.452 | 8.652 | -2.58 |
W.E.G.W | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 71 | 41 | 802 | 799 | -119.5317 | 15.911 | 298.15 | 1.501 | 8.684 | -2.589 |
E.C.C.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 27 | 725 | 687 | -87.9905 | 18.752 | 298.15 | 0.948 | 6.503 | -1.939 |
E.G.E.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 46 | 26 | 390 | 246 | -84.56793 | 42.498 | 298.15 | 1.147 | 5.544 | -1.653 |
E.C.G.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 41 | 23 | 225 | 219 | -74.34653 | 63.97 | 298.15 | 0.78 | 3.502 | -1.044 |
Y.E.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 32 | 1,330 | 571 | -99.5695 | 15.91 | 298.15 | 0.733 | 11.205 | -3.341 |
E.C.C.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 54 | 30 | 463 | 443 | -97.39304 | 4.801 | 298.15 | 0.649 | 8.208 | -2.447 |
E.S.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 53 | 27 | 474 | 121 | -87.83569 | 51.126 | 298.15 | 0.48 | 9.255 | -2.759 |
H.E.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 56 | 30 | 79 | 24 | -93.92347 | 80.844 | 298.15 | 0.269 | 5.688 | -1.696 |
W.G.E.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 54 | 31 | 331 | 328 | -93.73224 | 10.814 | 298.15 | 1.187 | 8.398 | -2.504 |
Y.S.E.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 33 | 666 | 502 | -103.71255 | 39.585 | 298.15 | 1.039 | 6.699 | -1.997 |
E.G.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 44 | 24 | 685 | 353 | -77.51417 | 12.135 | 298.15 | 1.069 | 9.955 | -2.968 |
L.C.E.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 29 | 2,468 | 1,441 | -94.24459 | 7.286 | 298.15 | 0.853 | 11.261 | -3.357 |
E.G.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 49 | 25 | 596 | 89 | -80.60539 | 38.276 | 298.15 | 0.693 | 10.37 | -3.092 |
L.C.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](CS)NC1=O | 4 | 62 | 32 | 444 | 117 | -103.65374 | 10.818 | 298.15 | 0.554 | 10.638 | -3.172 |
W.E.E.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 38 | 196 | 193 | -116.78386 | 8.205 | 298.15 | 0.939 | 8.114 | -2.419 |
Y.E.C.F | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 38 | 1,649 | 1,042 | -114.5367 | 13.956 | 298.15 | 0.715 | 9.064 | -2.702 |
L.E.C.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 57 | 29 | 1,921 | 1,218 | -93.42916 | 16.842 | 298.15 | 0.672 | 9.658 | -2.88 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 36 | 865 | 791 | -113.11136 | 17.709 | 298.15 | 1.087 | 8.454 | -2.521 |
E.G.A.T | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 47 | 25 | 326 | 90 | -81.50529 | 55.577 | 298.15 | 0.661 | 7.747 | -2.31 |
E.E.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 53 | 29 | 280 | 137 | -94.96853 | 34.693 | 298.15 | 0.367 | 5.515 | -1.644 |
W.V.E.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 72 | 39 | 338 | 134 | -119.8753 | 25.723 | 298.15 | 0.645 | 9.224 | -2.75 |
E.S.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 52 | 28 | 628 | 403 | -91.97886 | 14.263 | 298.15 | 0.817 | 8.792 | -2.621 |
E.G.G.A | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 40 | 22 | 267 | 125 | -71.09953 | 22.983 | 298.15 | 0.934 | 8.233 | -2.455 |
Y.E.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 34 | 997 | 525 | -107.69976 | 18.93 | 298.15 | 0.692 | 8.378 | -2.498 |
F.E.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 36 | 242 | 106 | -113.0287 | 33.43 | 298.15 | 0.38 | 7.009 | -2.09 |
E.S.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 52 | 28 | 484 | 300 | -92.79606 | 24.733 | 298.15 | 0.645 | 7.119 | -2.123 |
Y.E.C.S | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 33 | 906 | 719 | -103.71045 | 14.739 | 298.15 | 1.127 | 8.959 | -2.671 |
E.G.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 44 | 24 | 198 | 106 | -78.33436 | 47.15 | 298.15 | 0.759 | 6.219 | -1.854 |
E.V.E.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 55 | 29 | 974 | 395 | -94.07042 | 45.638 | 298.15 | 0.668 | 8.163 | -2.434 |
E.C.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 48 | 26 | 369 | 207 | -84.74646 | 75.891 | 298.15 | 0.625 | 4.826 | -1.439 |
Y.A.E.S | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 58 | 32 | 1,213 | 586 | -100.46506 | 15.672 | 298.15 | 0.625 | 8.975 | -2.676 |
E.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](CCC(=O)O)NC1=O | 4 | 59 | 33 | 142 | 135 | -107.61948 | 80.397 | 298.15 | 0.589 | 2.406 | -0.717 |
F.E.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 31 | 670 | 337 | -96.39041 | 33.156 | 298.15 | 0.564 | 7.643 | -2.279 |
L.E.S.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 62 | 32 | 377 | 151 | -104.46962 | 23.173 | 298.15 | 0.222 | 8.011 | -2.388 |
Y.E.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 32 | 998 | 576 | -100.46775 | 19.047 | 298.15 | 0.644 | 8.649 | -2.579 |
W.E.S.G | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 58 | 33 | 596 | 592 | -100.96278 | 10.521 | 298.15 | 0.895 | 7.473 | -2.228 |
L.V.E.S | CC(C)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 | 62 | 30 | 1,551 | 555 | -97.33574 | 38.699 | 298.15 | 0.604 | 11.235 | -3.35 |
E.S.A.T | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 27 | 345 | 106 | -88.73592 | 47.585 | 298.15 | 0.638 | 7.98 | -2.379 |
L.E.S.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 62 | 30 | 1,785 | 607 | -97.33592 | 32.193 | 298.15 | 0.545 | 11.593 | -3.456 |
F.T.E.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 57 | 31 | 573 | 247 | -96.3921 | 30.789 | 298.15 | 0.818 | 8.64 | -2.576 |
E.S.C.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 27 | 486 | 482 | -88.80707 | 8.029 | 298.15 | 0.87 | 7.928 | -2.364 |
E.C.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 54 | 28 | 899 | 335 | -91.08077 | 56.661 | 298.15 | 0.849 | 8.104 | -2.416 |
Y.V.E.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 60 | 32 | 607 | 284 | -99.57031 | 41.728 | 298.15 | 0.774 | 8.694 | -2.592 |
W.V.E.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 63 | 34 | 1,067 | 558 | -103.23463 | 16.551 | 298.15 | 1.008 | 11.314 | -3.373 |
E.C.V.E | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 59 | 31 | 252 | 87 | -100.48873 | 31.36 | 298.15 | 0.388 | 7.969 | -2.376 |
F.S.E.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 32 | 823 | 614 | -99.63206 | 27.51 | 298.15 | 1.349 | 8.463 | -2.523 |
E.G.A.C | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 44 | 24 | 542 | 253 | -77.5148 | 14.435 | 298.15 | 0.943 | 9.189 | -2.74 |
W.C.E.G | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 58 | 33 | 993 | 981 | -100.14415 | 4.795 | 298.15 | 1.292 | 10.365 | -3.09 |
E.C.A.T | 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 | 51 | 27 | 740 | 202 | -87.91889 | 75.856 | 298.15 | 0.587 | 6.881 | -2.051 |
E.C.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 28 | 1,152 | 706 | -91.16072 | 12.383 | 298.15 | 0.859 | 9.214 | -2.747 |
L.E.E.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 65 | 33 | 899 | 310 | -107.6401 | 33.04 | 298.15 | 0.369 | 9.984 | -2.977 |
E.C.C.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 45 | 25 | 531 | 498 | -80.76103 | 21.86 | 298.15 | 0.693 | 5.344 | -1.593 |
Y.E.E.T | C[C@@H](O)[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 | 67 | 37 | 784 | 428 | -117.10585 | 17.217 | 298.15 | 0.613 | 9.11 | -2.716 |
E.G.G.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC1=O | 4 | 37 | 21 | 51 | 49 | -67.93204 | 38.791 | 298.15 | 0.88 | 4.83 | -1.44 |
E.G.V.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 46 | 24 | 455 | 103 | -77.43751 | 41.166 | 298.15 | 0.88 | 9.077 | -2.706 |
E.E.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 56 | 30 | 397 | 111 | -98.14 | 53.82 | 298.15 | 0.311 | 6.639 | -1.979 |
E.G.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 49 | 25 | 979 | 356 | -80.5997 | 14.636 | 298.15 | 0.905 | 11.218 | -3.345 |
Y.E.E.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 36 | 231 | 177 | -113.93532 | 19.632 | 298.15 | 0.61 | 6.655 | -1.984 |
E.C.E.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 30 | 71 | 70 | -98.21447 | 77.114 | 298.15 | 0.432 | 1.963 | -0.585 |
E.S.A.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 26 | 324 | 188 | -85.5642 | 31.904 | 298.15 | 0.729 | 6.895 | -2.056 |
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