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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
D.S.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 47 | 25 | 601 | 179 | -81.49658 | 30.152 | 298.15 | 0.582 | 8.699 | -2.594 |
V.C.D.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 27 | 1,480 | 568 | -87.09222 | 18.964 | 298.15 | 0.941 | 10.59 | -3.157 |
W.D.G.E | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 60 | 35 | 383 | 383 | -107.19694 | 21.17 | 298.15 | 0.768 | 5.659 | -1.687 |
F.G.D.S | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 29 | 246 | 171 | -90.05141 | 24.9 | 298.15 | 0.66 | 6.35 | -1.893 |
D.S.G.G | O=C(O)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 38 | 22 | 76 | 75 | -71.99295 | 36.661 | 298.15 | 0.373 | 3.243 | -0.967 |
E.V.S.D | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 501 | 179 | -98.13252 | 59.716 | 298.15 | 0.401 | 6.731 | -2.007 |
Y.T.D.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 59 | 33 | 838 | 434 | -103.7133 | 14.135 | 298.15 | 0.846 | 9.477 | -2.825 |
Y.D.C.Y | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 38 | 926 | 715 | -115.44526 | 11.87 | 298.15 | 1.131 | 9.402 | -2.803 |
Y.D.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 31 | 956 | 305 | -96.40059 | 15.991 | 298.15 | 0.635 | 11.013 | -3.284 |
D.S.A.G | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 41 | 23 | 157 | 66 | -75.16433 | 40.4 | 298.15 | 0.445 | 5.477 | -1.633 |
F.D.S.D | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 33 | 582 | 438 | -103.51369 | 15.462 | 298.15 | 0.933 | 8.214 | -2.449 |
E.T.V.D | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 59 | 31 | 596 | 182 | -101.30377 | 65.217 | 298.15 | 0.24 | 8.2 | -2.445 |
Y.D.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 32 | 1,731 | 677 | -99.566 | 8.515 | 298.15 | 0.753 | 12.795 | -3.815 |
E.D.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 50 | 28 | 368 | 189 | -91.7973 | 50.599 | 298.15 | 0.553 | 5.39 | -1.607 |
W.D.E.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 37 | 199 | 198 | -113.61233 | 27.769 | 298.15 | 0.933 | 5.673 | -1.691 |
F.D.G.G | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 4 | 47 | 27 | 73 | 46 | -82.81835 | 49.81 | 298.15 | 0.403 | 4.113 | -1.226 |
E.T.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 31 | 573 | 276 | -102.19942 | 45.087 | 298.15 | 0.648 | 8.12 | -2.421 |
E.S.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 30 | 449 | 245 | -99.03002 | 27.867 | 298.15 | 0.748 | 7.229 | -2.155 |
T.D.C.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 49 | 27 | 494 | 301 | -88.80907 | 21.994 | 298.15 | 0.591 | 7.174 | -2.139 |
L.D.C.E | CC(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 | 59 | 31 | 2,307 | 1,536 | -100.47783 | 17.118 | 298.15 | 1.152 | 11.231 | -3.349 |
W.Y.D.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 43 | 516 | 411 | -129.33133 | 22.345 | 298.15 | 0.854 | 7.218 | -2.152 |
L.D.S.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 28 | 1,078 | 607 | -91.07631 | 15.821 | 298.15 | 0.941 | 10.681 | -3.185 |
D.G.V.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 47 | 25 | 684 | 235 | -80.67992 | 16.451 | 298.15 | 0.796 | 10.121 | -3.017 |
W.D.E.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 37 | 281 | 280 | -114.428 | 19.239 | 298.15 | 0.897 | 6.282 | -1.873 |
F.G.D.C | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 29 | 344 | 224 | -89.23377 | 20.702 | 298.15 | 1.116 | 8.246 | -2.459 |
V.V.D.C | CC(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 | 56 | 28 | 929 | 174 | -90.18389 | 68.189 | 298.15 | 0.464 | 9.874 | -2.944 |
E.A.V.D | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 55 | 29 | 775 | 129 | -94.07054 | 59.286 | 298.15 | 0.323 | 8.433 | -2.514 |
F.D.C.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 34 | 1,408 | 1,102 | -105.86431 | 6.225 | 298.15 | 1.088 | 10.541 | -3.143 |
W.Y.D.G | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 65 | 38 | 766 | 615 | -112.69729 | 15.005 | 298.15 | 1.42 | 9.904 | -2.953 |
E.D.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 50 | 28 | 768 | 445 | -90.97958 | 22.391 | 298.15 | 0.691 | 7.474 | -2.228 |
Y.D.S.G | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 52 | 30 | 566 | 430 | -94.12586 | 8.823 | 298.15 | 0.712 | 8.589 | -2.561 |
E.S.G.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 47 | 27 | 211 | 210 | -88.62902 | 30.788 | 298.15 | 0.855 | 5.207 | -1.552 |
E.S.V.D | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 56 | 30 | 662 | 222 | -98.13227 | 55.99 | 298.15 | 0.422 | 6.931 | -2.067 |
W.V.D.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 64 | 35 | 1,375 | 787 | -106.47918 | 18.522 | 298.15 | 0.942 | 10.873 | -3.242 |
W.C.D.G | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 55 | 32 | 486 | 479 | -96.9765 | 17.612 | 298.15 | 1.522 | 8.551 | -2.549 |
D.G.S.G | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 38 | 22 | 54 | 53 | -71.9973 | 76.236 | 298.15 | 0.467 | 2.105 | -0.628 |
Y.D.C.C | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 32 | 972 | 848 | -99.72228 | 9.439 | 298.15 | 0.933 | 9.193 | -2.741 |
Y.V.D.C | CC(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 | 61 | 33 | 1,269 | 571 | -102.81482 | 33.022 | 298.15 | 0.79 | 10.093 | -3.009 |
W.G.D.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 60 | 35 | 364 | 362 | -107.19791 | 16.555 | 298.15 | 0.844 | 6.402 | -1.909 |
E.D.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 56 | 30 | 694 | 293 | -97.31446 | 35.496 | 298.15 | 0.473 | 8.007 | -2.387 |
D.C.D.G | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 44 | 26 | 374 | 355 | -84.64005 | 10.812 | 298.15 | 0.993 | 7.75 | -2.311 |
L.A.D.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 53 | 27 | 2,023 | 522 | -87.0146 | 21.64 | 298.15 | 0.968 | 11.912 | -3.551 |
F.L.D.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 68 | 36 | 874 | 422 | -112.12297 | 14.621 | 298.15 | 0.434 | 10.369 | -3.092 |
F.D.S.G | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 51 | 29 | 450 | 323 | -90.04876 | 14.557 | 298.15 | 0.831 | 7.993 | -2.383 |
E.V.E.D | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 61 | 33 | 869 | 348 | -107.53449 | 43.32 | 298.15 | 0.702 | 8.378 | -2.498 |
D.S.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 41 | 23 | 287 | 126 | -75.16211 | 30.337 | 298.15 | 0.648 | 6.723 | -2.005 |
Y.D.C.D | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 34 | 1,283 | 1,078 | -106.7722 | 6.009 | 298.15 | 1.166 | 10.871 | -3.241 |
E.G.D.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 43 | 25 | 186 | 185 | -81.39856 | 26.352 | 298.15 | 0.903 | 5.677 | -1.692 |
W.D.C.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](CS)NC1=O | 4 | 69 | 40 | 781 | 702 | -119.11098 | 26.718 | 298.15 | 1.17 | 7.921 | -2.362 |
F.D.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 30 | 734 | 182 | -92.32345 | 27.368 | 298.15 | 0.625 | 10.404 | -3.102 |
D.C.S.C | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 26 | 591 | 575 | -84.81859 | 5.897 | 298.15 | 1.044 | 9.125 | -2.721 |
F.V.D.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 60 | 32 | 1,005 | 326 | -98.73622 | 28.356 | 298.15 | 0.749 | 10.521 | -3.137 |
Y.D.E.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 35 | 839 | 693 | -110.76186 | 19.114 | 298.15 | 0.783 | 7.283 | -2.171 |
W.D.C.D | O=C(O)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 | 61 | 36 | 343 | 339 | -110.44228 | 30.052 | 298.15 | 1.009 | 5.771 | -1.721 |
V.S.D.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 27 | 362 | 145 | -88.72924 | 29.386 | 298.15 | 0.43 | 8.004 | -2.386 |
E.V.G.D | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 52 | 28 | 518 | 160 | -90.90272 | 55.606 | 298.15 | 0.457 | 7.064 | -2.106 |
E.C.C.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 29 | 1,172 | 1,125 | -94.22226 | 4.831 | 298.15 | 1.057 | 9.563 | -2.851 |
W.D.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 35 | 1,049 | 529 | -107.29689 | 20.079 | 298.15 | 0.751 | 10.069 | -3.002 |
W.D.S.S | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 34 | 462 | 460 | -105.02419 | 28.668 | 298.15 | 1.35 | 7.008 | -2.089 |
D.G.A.S | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 41 | 23 | 152 | 70 | -75.16445 | 43.791 | 298.15 | 0.428 | 5.257 | -1.567 |
Y.D.G.E | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 33 | 563 | 465 | -103.53005 | 12.967 | 298.15 | 0.667 | 7.672 | -2.288 |
W.D.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 36 | 231 | 146 | -110.36746 | 24.573 | 298.15 | 0.494 | 6.628 | -1.976 |
W.D.S.C | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 34 | 724 | 716 | -104.20675 | 14.565 | 298.15 | 1.612 | 9.231 | -2.752 |
F.G.D.G | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 47 | 27 | 82 | 53 | -82.82094 | 17.009 | 298.15 | 0.469 | 6.468 | -1.928 |
Y.V.D.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 66 | 36 | 415 | 143 | -113.03658 | 70.134 | 298.15 | 0.43 | 7.389 | -2.203 |
F.D.G.F | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 60 | 34 | 466 | 247 | -100.8758 | 9.945 | 298.15 | 0.72 | 9.753 | -2.908 |
F.D.S.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 34 | 455 | 351 | -106.68279 | 15.344 | 298.15 | 0.756 | 7.635 | -2.276 |
F.S.D.C | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 31 | 492 | 348 | -96.46386 | 27.587 | 298.15 | 1.06 | 7.487 | -2.232 |
V.G.D.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 47 | 25 | 360 | 112 | -81.49897 | 38.152 | 298.15 | 0.549 | 8.119 | -2.421 |
E.D.G.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 47 | 27 | 235 | 235 | -88.62799 | 35.803 | 298.15 | 0.866 | 4.942 | -1.474 |
T.D.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 28 | 750 | 198 | -91.08254 | 67.149 | 298.15 | 0.553 | 8.957 | -2.671 |
L.T.D.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 53 | 27 | 756 | 228 | -87.83572 | 27.904 | 298.15 | 0.569 | 10.835 | -3.23 |
L.D.C.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 50 | 26 | 1,036 | 423 | -83.84564 | 9.643 | 298.15 | 0.904 | 11.541 | -3.441 |
E.A.D.S | 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 | 50 | 28 | 271 | 164 | -91.79604 | 69.448 | 298.15 | 0.697 | 5.243 | -1.563 |
F.A.D.C | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 30 | 707 | 316 | -92.40145 | 24.068 | 298.15 | 0.956 | 9.593 | -2.86 |
F.D.G.D | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 53 | 31 | 409 | 286 | -96.28353 | 14.53 | 298.15 | 0.899 | 8.222 | -2.451 |
W.T.D.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 58 | 33 | 601 | 398 | -100.96613 | 18.637 | 298.15 | 0.912 | 8.575 | -2.557 |
V.G.D.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 47 | 25 | 621 | 171 | -80.68143 | 52.35 | 298.15 | 0.85 | 8.498 | -2.534 |
L.D.C.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 56 | 30 | 2,192 | 1,141 | -97.30835 | 15.815 | 298.15 | 1.071 | 11.384 | -3.394 |
Y.D.C.S | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 32 | 695 | 523 | -100.54354 | 17.901 | 298.15 | 1.077 | 8.405 | -2.506 |
F.D.E.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 34 | 460 | 366 | -105.86738 | 18.662 | 298.15 | 0.883 | 7.671 | -2.287 |
E.D.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 52 | 28 | 713 | 225 | -90.90166 | 58.534 | 298.15 | 0.444 | 6.916 | -2.062 |
V.D.G.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 47 | 25 | 302 | 93 | -81.49896 | 71.65 | 298.15 | 0.457 | 6.56 | -1.956 |
V.D.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 52 | 26 | 623 | 80 | -83.77112 | 55.248 | 298.15 | 0.474 | 10.189 | -3.038 |
L.G.D.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 46 | 24 | 444 | 95 | -77.4342 | 14.725 | 298.15 | 0.673 | 10.423 | -3.108 |
Y.D.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 31 | 651 | 348 | -97.29629 | 15.27 | 298.15 | 0.61 | 9.338 | -2.784 |
E.G.D.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 47 | 27 | 332 | 329 | -88.62759 | 13.68 | 298.15 | 0.862 | 6.841 | -2.04 |
Y.F.D.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 40 | 236 | 136 | -121.59057 | 47.292 | 298.15 | 0.687 | 6.544 | -1.951 |
F.D.C.F | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 36 | 462 | 220 | -107.29155 | 24.188 | 298.15 | 0.913 | 8.063 | -2.404 |
W.D.C.F | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 39 | 1,077 | 903 | -115.03111 | 9.788 | 298.15 | 1.34 | 10.485 | -3.126 |
F.D.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 54 | 30 | 434 | 198 | -93.21912 | 21.195 | 298.15 | 0.647 | 8.809 | -2.626 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 952 | 463 | -113.0346 | 25.296 | 298.15 | 0.319 | 8.895 | -2.652 |
W.F.D.C | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 39 | 357 | 233 | -115.036 | 37.735 | 298.15 | 1.028 | 6.757 | -2.015 |
T.S.D.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 27 | 668 | 401 | -88.80805 | 18.576 | 298.15 | 0.698 | 7.865 | -2.345 |
E.V.D.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 52 | 28 | 601 | 222 | -90.90074 | 35.436 | 298.15 | 0.525 | 8.186 | -2.441 |
E.C.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 30 | 870 | 480 | -98.2129 | 13.671 | 298.15 | 0.72 | 8.549 | -2.549 |
W.G.D.C | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 32 | 505 | 474 | -96.97673 | 11 | 298.15 | 1.241 | 8.545 | -2.548 |
L.D.G.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 53 | 27 | 1,125 | 333 | -87.83511 | 27.18 | 298.15 | 0.68 | 10.247 | -3.055 |
E.V.C.D | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 30 | 1,090 | 492 | -97.31361 | 27.355 | 298.15 | 0.499 | 8.611 | -2.567 |
W.A.D.E | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 63 | 36 | 402 | 266 | -110.36635 | 30.48 | 298.15 | 0.759 | 7.087 | -2.113 |
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