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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.V.D.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 69 | 37 | 1,179 | 332 | -110.37917 | 33.104 | 298.15 | 0.698 | 11.476 | -3.422 |
L.V.E.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 64 | 32 | 1,236 | 347 | -103.57102 | 66 | 298.15 | 0.245 | 9.937 | -2.963 |
Y.F.E.D | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 70 | 40 | 514 | 400 | -121.58718 | 56.844 | 298.15 | 0.8 | 6.555 | -1.954 |
W.S.D.Y | O=C(O)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 | 69 | 40 | 926 | 763 | -119.92679 | 7.66 | 298.15 | 0.859 | 10.153 | -3.027 |
W.Y.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 72 | 41 | 896 | 539 | -123.0999 | 22.396 | 298.15 | 0.881 | 9.479 | -2.826 |
W.S.A.D | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 58 | 33 | 588 | 394 | -100.9628 | 35.268 | 298.15 | 1.267 | 8.501 | -2.535 |
L.L.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 70 | 32 | 6,138 | 1,975 | -102.77017 | 6.334 | 298.15 | 0.892 | 15.015 | -4.477 |
Y.S.C.D | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 32 | 654 | 491 | -100.54049 | 12.967 | 298.15 | 1.071 | 9.024 | -2.691 |
W.L.S.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 36 | 1,725 | 1,078 | -110.46162 | 7.875 | 298.15 | 0.669 | 11.655 | -3.475 |
Y.D.F.C | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 37 | 1,120 | 691 | -111.36661 | 11.51 | 298.15 | 1.23 | 10.6 | -3.16 |
Y.S.A.D | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 55 | 31 | 504 | 249 | -97.2974 | 42.657 | 298.15 | 0.827 | 7.662 | -2.284 |
Y.Y.D.F | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 43 | 963 | 594 | -127.08925 | 28.129 | 298.15 | 0.922 | 8.808 | -2.626 |
W.E.D.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](CC(=O)O)NC1=O | 4 | 77 | 45 | 359 | 357 | -132.99634 | 20.644 | 298.15 | 1.222 | 7.231 | -2.156 |
W.G.L.D | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 63 | 34 | 1,223 | 615 | -103.23264 | 22.88 | 298.15 | 0.966 | 10.529 | -3.139 |
W.V.D.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 77 | 43 | 1,094 | 705 | -125.86582 | 32.984 | 298.15 | 0.912 | 9.626 | -2.87 |
Y.T.L.D | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 67 | 35 | 1,633 | 539 | -109.969 | 24.363 | 298.15 | 0.766 | 11.417 | -3.404 |
L.V.G.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 55 | 27 | 1,256 | 202 | -86.93655 | 20.653 | 298.15 | 0.488 | 11.593 | -3.457 |
F.D.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 38 | 2,206 | 864 | -113.54454 | 10.479 | 298.15 | 0.829 | 13.108 | -3.908 |
Y.G.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 32 | 1,147 | 447 | -99.56838 | 16.709 | 298.15 | 0.8 | 10.6 | -3.16 |
W.C.D.Y | O=C(O)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 | 69 | 40 | 1,010 | 892 | -119.10904 | 11.361 | 298.15 | 1.282 | 9.996 | -2.98 |
Y.E.F.D | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 40 | 648 | 448 | -121.58636 | 18.212 | 298.15 | 0.795 | 8.228 | -2.453 |
Y.D.Y.D | O=C(O)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 | 68 | 40 | 526 | 232 | -122.50104 | 27.681 | 298.15 | 0.585 | 6.696 | -1.997 |
W.T.E.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](CCC(=O)O)NC1=O | 4 | 67 | 38 | 525 | 353 | -117.60016 | 26.65 | 298.15 | 0.881 | 7.764 | -2.315 |
W.E.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 67 | 38 | 694 | 482 | -117.5975 | 40.38 | 298.15 | 0.899 | 6.999 | -2.087 |
F.S.D.F | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 36 | 697 | 430 | -108.10632 | 10.935 | 298.15 | 0.695 | 9.481 | -2.827 |
Y.L.C.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 34 | 2,278 | 1,261 | -105.97818 | 8.096 | 298.15 | 0.953 | 12.762 | -3.805 |
H.H.G.E | O=C([O-])CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC1=O | 4 | 57 | 33 | 33 | 23 | -100.90935 | 89.236 | 298.15 | 0.225 | 2.358 | -0.703 |
Y.G.T.D | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 55 | 31 | 766 | 343 | -97.29805 | 23.689 | 298.15 | 1.146 | 9.456 | -2.819 |
Y.D.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 63 | 33 | 2,699 | 768 | -102.73411 | 6.71 | 298.15 | 0.729 | 13.857 | -4.131 |
F.A.L.D | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 62 | 32 | 2,186 | 495 | -98.65703 | 8.394 | 298.15 | 0.637 | 12.799 | -3.816 |
W.L.D.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 80 | 44 | 1,729 | 1,228 | -129.03137 | 17.112 | 298.15 | 0.851 | 10.725 | -3.198 |
Y.V.E.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 66 | 36 | 905 | 396 | -113.03509 | 38.061 | 298.15 | 0.425 | 8.71 | -2.597 |
Y.V.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 35 | 924 | 343 | -109.07118 | 62.991 | 298.15 | 0.225 | 10.716 | -3.195 |
L.S.A.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 27 | 1,463 | 362 | -87.83218 | 21.306 | 298.15 | 0.751 | 11.097 | -3.309 |
F.E.D.F | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 69 | 39 | 852 | 507 | -117.51025 | 22.195 | 298.15 | 0.415 | 7.134 | -2.127 |
W.Y.G.D | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 38 | 687 | 528 | -112.69822 | 14.625 | 298.15 | 1.176 | 9.137 | -2.724 |
L.T.L.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 31 | 2,055 | 749 | -100.50289 | 25.902 | 298.15 | 0.531 | 12.314 | -3.671 |
W.D.L.W | CC(C)C[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 | 80 | 44 | 1,692 | 1,104 | -129.03068 | 13.379 | 298.15 | 0.707 | 10.733 | -3.2 |
Y.S.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 34 | 1,152 | 544 | -106.79892 | 25.205 | 298.15 | 0.564 | 10.007 | -2.983 |
W.E.D.Y | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 74 | 43 | 1,127 | 971 | -129.33006 | 11.548 | 298.15 | 0.823 | 9.211 | -2.746 |
Y.D.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 35 | 3,186 | 1,339 | -109.9668 | 8.751 | 298.15 | 0.703 | 12.562 | -3.745 |
W.Y.D.F | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 45 | 1,016 | 765 | -130.75267 | 21.993 | 298.15 | 1.113 | 9.494 | -2.831 |
W.T.D.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](CC(=O)O)NC1=O | 4 | 75 | 43 | 819 | 571 | -126.76501 | 18.995 | 298.15 | 0.958 | 8.692 | -2.591 |
Y.C.D.F | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 37 | 820 | 582 | -111.36793 | 27.708 | 298.15 | 0.787 | 7.94 | -2.367 |
L.G.E.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 55 | 29 | 697 | 265 | -94.06861 | 29.411 | 298.15 | 0.495 | 8.456 | -2.521 |
W.D.Y.F | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 45 | 1,307 | 895 | -130.75228 | 13.81 | 298.15 | 1.267 | 10.932 | -3.259 |
W.L.T.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 37 | 1,952 | 1,011 | -113.6329 | 11.641 | 298.15 | 0.576 | 12.05 | -3.593 |
W.L.D.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 76 | 41 | 1,436 | 852 | -121.28837 | 27.242 | 298.15 | 0.544 | 10.147 | -3.025 |
W.D.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 36 | 1,637 | 1,195 | -110.46082 | 12.712 | 298.15 | 0.846 | 11.294 | -3.367 |
W.D.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 75 | 38 | 2,476 | 1,280 | -115.89982 | 45.15 | 298.15 | 0.664 | 12.511 | -3.73 |
Y.V.F.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 38 | 1,076 | 321 | -114.45667 | 37.576 | 298.15 | 0.781 | 10.787 | -3.216 |
F.A.A.D | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 53 | 29 | 586 | 158 | -89.15678 | 24.325 | 298.15 | 0.542 | 10.367 | -3.091 |
L.G.A.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 49 | 25 | 1,126 | 200 | -80.60091 | 10.583 | 298.15 | 0.52 | 12.154 | -3.624 |
W.G.G.D | O=C(O)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 51 | 30 | 223 | 222 | -90.56147 | 22.562 | 298.15 | 1.428 | 7.744 | -2.309 |
Y.T.S.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 33 | 828 | 455 | -104.52903 | 28.194 | 298.15 | 0.714 | 8.466 | -2.524 |
L.E.S.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 59 | 31 | 1,495 | 789 | -101.29671 | 22.369 | 298.15 | 0.547 | 9.171 | -2.734 |
W.F.C.D | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 39 | 1,331 | 1,098 | -115.03105 | 7.664 | 298.15 | 1.27 | 10.734 | -3.2 |
W.A.Y.D | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 39 | 1,180 | 747 | -115.86442 | 24.755 | 298.15 | 1.201 | 10.355 | -3.087 |
Y.T.E.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 64 | 36 | 746 | 367 | -113.93406 | 25.303 | 298.15 | 0.602 | 8.306 | -2.476 |
W.D.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 41 | 953 | 338 | -121.28926 | 27.386 | 298.15 | 0.76 | 10.053 | -2.997 |
Y.A.V.D | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 60 | 32 | 1,203 | 332 | -99.56903 | 43.823 | 298.15 | 0.668 | 10.273 | -3.063 |
Y.D.F.F | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 42 | 1,728 | 921 | -123.00868 | 1.793 | 298.15 | 0.924 | 12.463 | -3.716 |
L.V.L.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 31 | 3,788 | 959 | -99.60461 | 12.224 | 298.15 | 0.612 | 13.786 | -4.11 |
W.F.F.D | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 44 | 1,240 | 765 | -126.67518 | 16.29 | 298.15 | 1.345 | 10.864 | -3.239 |
W.G.W.D | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 40 | 353 | 350 | -116.36476 | 25.763 | 298.15 | 0.849 | 5.541 | -1.652 |
F.A.C.D | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 30 | 1,104 | 477 | -92.39998 | 6.124 | 298.15 | 0.639 | 11.249 | -3.354 |
L.T.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 65 | 31 | 2,963 | 905 | -100.50341 | 10.019 | 298.15 | 0.634 | 13.081 | -3.9 |
Y.G.D.F | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 35 | 560 | 331 | -104.95535 | 15.764 | 298.15 | 0.923 | 8.947 | -2.667 |
L.T.E.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 32 | 1,036 | 342 | -104.46996 | 41.169 | 298.15 | 0.412 | 9.688 | -2.889 |
W.F.D.Y | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 45 | 1,211 | 923 | -130.75252 | 12.422 | 298.15 | 1.103 | 10.594 | -3.159 |
F.V.G.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 56 | 30 | 702 | 210 | -92.32356 | 28.302 | 298.15 | 0.614 | 10.309 | -3.074 |
F.T.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 33 | 476 | 173 | -103.62353 | 33.715 | 298.15 | 0.348 | 8.42 | -2.51 |
Y.D.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 36 | 1,239 | 520 | -108.12092 | 7.982 | 298.15 | 0.67 | 11.633 | -3.468 |
F.V.A.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 59 | 31 | 1,264 | 272 | -95.49136 | 33.982 | 298.15 | 0.59 | 11.451 | -3.414 |
W.L.L.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 75 | 38 | 3,032 | 1,711 | -115.90052 | 47.505 | 298.15 | 0.55 | 12.023 | -3.585 |
Y.E.E.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 66 | 38 | 228 | 177 | -120.16809 | 11.836 | 298.15 | 0.611 | 7.666 | -2.286 |
W.E.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 39 | 1,574 | 941 | -119.86707 | 27.08 | 298.15 | 0.776 | 9.562 | -2.851 |
L.C.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 62 | 30 | 4,095 | 1,807 | -96.51319 | 4.272 | 298.15 | 0.86 | 14.526 | -4.331 |
L.V.T.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 30 | 1,718 | 333 | -97.33734 | 25.149 | 298.15 | 0.39 | 12.621 | -3.763 |
Y.G.S.D | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 30 | 356 | 254 | -94.12761 | 29.928 | 298.15 | 1.153 | 7.637 | -2.277 |
W.Y.V.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 74 | 41 | 746 | 414 | -122.20118 | 43.682 | 298.15 | 0.628 | 8.992 | -2.681 |
Y.A.S.D | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 31 | 736 | 387 | -97.29597 | 11.104 | 298.15 | 0.393 | 8.882 | -2.648 |
L.T.S.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 29 | 1,865 | 711 | -95.06295 | 14.987 | 298.15 | 0.571 | 11.91 | -3.551 |
W.W.D.W | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 85 | 50 | 949 | 940 | -142.16203 | 25.487 | 298.15 | 1.716 | 8.466 | -2.524 |
F.L.L.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 35 | 3,056 | 1,187 | -108.15712 | 5.891 | 298.15 | 0.589 | 13.549 | -4.04 |
L.A.T.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 1,477 | 300 | -91.0033 | 14.481 | 298.15 | 0.361 | 12.11 | -3.611 |
W.Y.C.D | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 40 | 900 | 782 | -119.11049 | 8.557 | 298.15 | 1.272 | 9.149 | -2.728 |
W.V.D.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 73 | 40 | 798 | 365 | -118.12243 | 52.958 | 298.15 | 0.639 | 9.145 | -2.726 |
F.S.F.D | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 36 | 432 | 222 | -108.11066 | 48.405 | 298.15 | 0.782 | 6.814 | -2.032 |
W.V.L.D | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 72 | 37 | 2,019 | 738 | -112.73509 | 38.817 | 298.15 | 0.685 | 11.644 | -3.472 |
F.D.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 62 | 32 | 2,013 | 522 | -98.65698 | 15.377 | 298.15 | 0.638 | 13.08 | -3.9 |
W.D.W.L | CC(C)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 | 80 | 44 | 1,151 | 709 | -129.03109 | 17.4 | 298.15 | 0.598 | 9.841 | -2.934 |
W.Y.E.D | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 74 | 43 | 784 | 658 | -129.33062 | 11.187 | 298.15 | 0.842 | 8.549 | -2.549 |
W.G.S.D | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 55 | 32 | 367 | 361 | -97.79333 | 26.431 | 298.15 | 1.263 | 6.878 | -2.051 |
Y.F.F.D | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 42 | 1,414 | 759 | -123.00932 | 11.686 | 298.15 | 1.213 | 11.524 | -3.436 |
H.G.T.H | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 55 | 31 | 251 | 148 | -94.66363 | 46.714 | 298.15 | 0.504 | 5.383 | -1.605 |
Y.G.V.D | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 57 | 31 | 756 | 231 | -96.40146 | 35.08 | 298.15 | 0.822 | 9.411 | -2.806 |
W.L.C.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 36 | 2,236 | 1,538 | -109.64415 | 11.91 | 298.15 | 0.96 | 11.576 | -3.451 |
W.T.D.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 71 | 40 | 520 | 340 | -119.02102 | 19.872 | 298.15 | 0.744 | 9.263 | -2.762 |
Y.G.L.D | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 60 | 32 | 1,240 | 429 | -99.56694 | 15.909 | 298.15 | 0.979 | 11.293 | -3.367 |
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