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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
E.D.S.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 51 | 29 | 239 | 238 | -95.85864 | 35.774 | 298.15 | 0.752 | 4.563 | -1.36 |
Y.A.D.G | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 51 | 29 | 164 | 79 | -90.06936 | 78.059 | 298.15 | 0.401 | 5.395 | -1.608 |
D.G.V.S | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 47 | 25 | 446 | 174 | -81.49843 | 26.805 | 298.15 | 0.487 | 8.116 | -2.42 |
E.A.A.D | 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 | 49 | 27 | 728 | 160 | -87.73584 | 38.045 | 298.15 | 0.411 | 7.431 | -2.215 |
Y.D.E.F | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 40 | 607 | 416 | -121.58838 | 15.209 | 298.15 | 0.764 | 9.056 | -2.7 |
E.T.D.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 30 | 550 | 320 | -99.02974 | 16.225 | 298.15 | 0.72 | 8.209 | -2.447 |
F.D.S.C | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 31 | 710 | 538 | -96.46324 | 14.176 | 298.15 | 1.116 | 8.998 | -2.683 |
T.G.D.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 45 | 25 | 578 | 271 | -81.5783 | 18.932 | 298.15 | 0.746 | 7.99 | -2.382 |
Y.C.D.C | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 32 | 1,370 | 1,095 | -99.72386 | 5.651 | 298.15 | 1.426 | 10.488 | -3.127 |
D.G.G.A | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 37 | 21 | 122 | 53 | -67.93076 | 27.679 | 298.15 | 0.492 | 6.384 | -1.903 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 35 | 1,065 | 917 | -110.75944 | 6.046 | 298.15 | 0.994 | 10.283 | -3.066 |
F.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](Cc2ccccc2)NC1=O | 4 | 57 | 33 | 1,098 | 806 | -102.69502 | 8.592 | 298.15 | 1.197 | 10.265 | -3.061 |
L.L.D.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 67 | 33 | 2,574 | 1,002 | -106.73618 | 31.768 | 298.15 | 0.441 | 11.226 | -3.347 |
Y.S.D.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 35 | 656 | 514 | -110.76232 | 14.382 | 298.15 | 0.663 | 7.452 | -2.222 |
F.E.D.C | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 60 | 34 | 1,063 | 833 | -105.8653 | 11.138 | 298.15 | 0.868 | 8.646 | -2.578 |
T.A.D.G | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 44 | 24 | 356 | 101 | -78.33463 | 67.772 | 298.15 | 0.555 | 6.997 | -2.086 |
F.T.D.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 63 | 35 | 615 | 260 | -109.85667 | 29.577 | 298.15 | 0.546 | 7.807 | -2.328 |
W.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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 37 | 422 | 422 | -114.4261 | 21.456 | 298.15 | 0.926 | 6.161 | -1.837 |
Y.D.C.L | CC(C)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 | 64 | 34 | 2,374 | 1,178 | -105.97879 | 9.052 | 298.15 | 0.965 | 12.58 | -3.751 |
W.D.C.C | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 34 | 493 | 487 | -103.3886 | 23.362 | 298.15 | 1.314 | 7.293 | -2.174 |
L.D.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](CC(=O)O)NC1=O | 4 | 64 | 32 | 1,455 | 479 | -103.57072 | 56.362 | 298.15 | 0.232 | 10.355 | -3.087 |
F.D.G.C | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 51 | 29 | 378 | 254 | -89.23428 | 28.056 | 298.15 | 1.22 | 7.991 | -2.383 |
L.E.D.C | CC(C)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 | 59 | 31 | 1,599 | 883 | -100.47996 | 15.725 | 298.15 | 0.652 | 10.227 | -3.049 |
T.D.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 44 | 24 | 251 | 77 | -78.33569 | 42.081 | 298.15 | 0.331 | 7.196 | -2.146 |
W.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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 39 | 652 | 311 | -119.86761 | 15.069 | 298.15 | 0.551 | 9.959 | -2.969 |
D.C.G.C | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 42 | 24 | 472 | 451 | -77.58855 | 5.559 | 298.15 | 1.023 | 9.172 | -2.734 |
Y.T.D.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](CC(=O)O)NC1=O | 4 | 64 | 36 | 273 | 172 | -113.93621 | 58.286 | 298.15 | 0.609 | 5.866 | -1.749 |
T.S.D.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 45 | 25 | 244 | 126 | -82.39752 | 57.449 | 298.15 | 0.483 | 4.901 | -1.461 |
E.E.D.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 52 | 30 | 45 | 45 | -98.03584 | 31.717 | 298.15 | 0.457 | 3.814 | -1.137 |
Y.L.D.E | CC(C)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 | 69 | 37 | 554 | 238 | -116.20366 | 34.811 | 298.15 | 0.437 | 9.301 | -2.773 |
L.D.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 58 | 28 | 2,247 | 505 | -90.10209 | 11.235 | 298.15 | 0.714 | 13.554 | -4.041 |
D.S.C.C | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 26 | 498 | 487 | -84.8196 | 11.706 | 298.15 | 1.231 | 8.387 | -2.501 |
D.G.A.C | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 41 | 23 | 238 | 115 | -74.34536 | 14.328 | 298.15 | 0.712 | 8.431 | -2.514 |
W.L.D.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 63 | 34 | 1,008 | 658 | -103.23294 | 26 | 298.15 | 0.747 | 9.546 | -2.846 |
V.D.S.D | CC(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 | 53 | 29 | 494 | 212 | -94.96078 | 28.681 | 298.15 | 0.411 | 8.224 | -2.452 |
Y.E.D.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 38 | 233 | 187 | -120.16417 | 24.867 | 298.15 | 0.571 | 6.056 | -1.806 |
D.S.A.C | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 45 | 25 | 499 | 278 | -81.57547 | 14.412 | 298.15 | 0.732 | 8.485 | -2.53 |
L.V.D.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 55 | 27 | 1,133 | 204 | -86.93656 | 29.382 | 298.15 | 0.58 | 11.937 | -3.559 |
F.C.D.G | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 51 | 29 | 481 | 333 | -89.23203 | 6.391 | 298.15 | 0.827 | 9.613 | -2.866 |
D.G.C.G | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 38 | 22 | 61 | 61 | -71.18018 | 61.284 | 298.15 | 0.819 | 3.718 | -1.109 |
V.D.C.D | CC(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 | 53 | 29 | 785 | 310 | -94.14334 | 41.834 | 298.15 | 0.99 | 9.416 | -2.807 |
L.D.S.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 28 | 1,183 | 521 | -91.89373 | 13.385 | 298.15 | 0.891 | 10.18 | -3.035 |
V.C.D.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 27 | 912 | 415 | -87.91028 | 17.845 | 298.15 | 0.742 | 10.042 | -2.994 |
Y.D.C.F | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 37 | 1,240 | 780 | -111.36577 | 6.437 | 298.15 | 1.073 | 11.229 | -3.348 |
Y.E.D.G | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 57 | 33 | 391 | 313 | -103.53252 | 44.948 | 298.15 | 0.969 | 6.214 | -1.853 |
T.V.D.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 28 | 712 | 241 | -91.8987 | 36.973 | 298.15 | 0.355 | 8.909 | -2.656 |
W.C.D.C | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 34 | 955 | 926 | -103.38783 | 7.538 | 298.15 | 1.319 | 9.556 | -2.849 |
D.A.D.G | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 43 | 25 | 239 | 119 | -81.39613 | 21.018 | 298.15 | 0.591 | 7.262 | -2.165 |
L.A.D.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 58 | 30 | 1,230 | 433 | -97.2359 | 27.98 | 298.15 | 0.42 | 9.782 | -2.916 |
L.C.D.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 28 | 2,587 | 1,273 | -90.25764 | 8.798 | 298.15 | 1.15 | 12.55 | -3.742 |
E.C.A.D | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 50 | 28 | 708 | 413 | -90.97938 | 20.758 | 298.15 | 0.644 | 7.466 | -2.226 |
W.D.S.G | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 55 | 32 | 272 | 268 | -97.79391 | 28.963 | 298.15 | 0.724 | 4.89 | -1.458 |
E.V.V.D | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 61 | 31 | 1,023 | 196 | -100.40516 | 74.358 | 298.15 | 0.279 | 9.173 | -2.735 |
W.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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 37 | 1,377 | 1,343 | -113.60738 | 6.108 | 298.15 | 1.426 | 10.335 | -3.081 |
V.D.G.D | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 49 | 27 | 441 | 153 | -87.73075 | 25.843 | 298.15 | 0.51 | 8.764 | -2.613 |
E.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](CCC(=O)O)NC1=O | 4 | 56 | 32 | 80 | 80 | -105.26583 | 39.058 | 298.15 | 0.568 | 3.771 | -1.124 |
L.D.E.S | CC(C)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 | 59 | 31 | 1,701 | 757 | -101.29756 | 14.965 | 298.15 | 0.561 | 9.212 | -2.747 |
T.D.G.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 41 | 23 | 167 | 78 | -75.16496 | 40.204 | 298.15 | 0.377 | 5.258 | -1.568 |
W.D.E.Y | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 43 | 330 | 249 | -129.33307 | 21.363 | 298.15 | 1.033 | 7.906 | -2.357 |
E.V.A.D | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 55 | 29 | 669 | 174 | -94.07045 | 61.093 | 298.15 | 0.364 | 8.594 | -2.562 |
L.D.G.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 50 | 26 | 894 | 384 | -83.84747 | 28.897 | 298.15 | 0.826 | 9.599 | -2.862 |
E.D.S.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 51 | 29 | 650 | 637 | -95.03962 | 12.66 | 298.15 | 0.896 | 7.11 | -2.12 |
D.S.D.S | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 28 | 200 | 147 | -92.68907 | 21.301 | 298.15 | 0.632 | 5.19 | -1.547 |
W.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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 42 | 513 | 434 | -125.25278 | 20.508 | 298.15 | 0.824 | 7.287 | -2.173 |
L.D.G.G | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 46 | 24 | 525 | 161 | -77.43095 | 15.997 | 298.15 | 0.717 | 10.41 | -3.104 |
W.D.G.W | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 68 | 40 | 501 | 501 | -116.36334 | 18.254 | 298.15 | 1.252 | 7.576 | -2.259 |
L.C.D.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 26 | 1,130 | 496 | -83.8453 | 8.794 | 298.15 | 0.801 | 11.879 | -3.542 |
L.S.D.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 28 | 1,143 | 540 | -91.07701 | 26.005 | 298.15 | 0.919 | 9.887 | -2.948 |
F.A.D.E | 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 | 59 | 33 | 336 | 166 | -102.62297 | 26.761 | 298.15 | 0.375 | 7.435 | -2.217 |
F.D.S.S | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 31 | 437 | 328 | -97.28086 | 29.942 | 298.15 | 0.992 | 7.097 | -2.116 |
E.S.D.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 29 | 671 | 647 | -95.03949 | 11.076 | 298.15 | 1.266 | 8.614 | -2.568 |
T.S.D.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 27 | 351 | 207 | -89.62679 | 31.021 | 298.15 | 0.525 | 6.268 | -1.869 |
V.S.D.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 27 | 686 | 270 | -87.91123 | 53.502 | 298.15 | 0.839 | 8.182 | -2.439 |
W.L.D.C | CC(C)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 | 67 | 36 | 2,279 | 1,463 | -109.64475 | 8.817 | 298.15 | 0.94 | 12.107 | -3.61 |
Y.F.D.C | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 37 | 799 | 592 | -111.36796 | 24.69 | 298.15 | 1.009 | 8.344 | -2.488 |
V.D.C.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 50 | 26 | 1,089 | 157 | -83.84924 | 50.459 | 298.15 | 0.808 | 10.463 | -3.119 |
D.C.G.S | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 42 | 24 | 303 | 300 | -78.40598 | 15.994 | 298.15 | 0.841 | 6.461 | -1.926 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 41 | 323 | 212 | -125.66793 | 34.808 | 298.15 | 0.635 | 6.979 | -2.081 |
F.V.D.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 56 | 30 | 518 | 177 | -92.32334 | 26.145 | 298.15 | 0.482 | 9.906 | -2.954 |
E.T.D.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 50 | 28 | 488 | 267 | -91.79886 | 17.085 | 298.15 | 0.638 | 7.833 | -2.336 |
L.D.S.D | CC(C)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 | 56 | 30 | 1,154 | 617 | -98.12656 | 19.418 | 298.15 | 0.755 | 10.154 | -3.027 |
L.D.C.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 28 | 1,429 | 671 | -91.07573 | 14.229 | 298.15 | 0.826 | 10.775 | -3.212 |
L.G.D.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 50 | 26 | 995 | 365 | -83.84692 | 23.993 | 298.15 | 0.865 | 10.098 | -3.011 |
L.D.S.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 50 | 26 | 1,004 | 386 | -84.66203 | 12.687 | 298.15 | 0.637 | 10.37 | -3.092 |
D.S.S.G | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 42 | 24 | 111 | 111 | -79.22624 | 39.736 | 298.15 | 0.55 | 3.678 | -1.097 |
E.T.A.D | 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 | 53 | 29 | 667 | 198 | -94.96895 | 47.26 | 298.15 | 0.4 | 7.195 | -2.145 |
Y.D.S.S | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 32 | 703 | 605 | -101.35645 | 15.128 | 298.15 | 1.065 | 8.699 | -2.594 |
V.D.S.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 51 | 27 | 643 | 268 | -87.91054 | 27.894 | 298.15 | 0.738 | 9.375 | -2.795 |
W.E.D.E | O=C(O)CC[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 | 69 | 40 | 192 | 192 | -123.83012 | 19.856 | 298.15 | 0.543 | 5.032 | -1.5 |
Y.D.S.V | CC(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 | 61 | 33 | 1,028 | 437 | -103.63109 | 16.588 | 298.15 | 0.585 | 10.288 | -3.068 |
D.C.C.G | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 42 | 24 | 383 | 364 | -77.59065 | 12.303 | 298.15 | 0.894 | 7.161 | -2.135 |
E.D.C.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 47 | 27 | 348 | 343 | -87.81192 | 17.745 | 298.15 | 0.707 | 5.804 | -1.731 |
Y.D.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 31 | 897 | 443 | -97.29901 | 24.098 | 298.15 | 0.801 | 9.071 | -2.705 |
Y.D.C.V | CC(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 | 61 | 33 | 1,459 | 625 | -102.81338 | 22.884 | 298.15 | 0.824 | 10.628 | -3.169 |
T.A.D.S | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 48 | 26 | 525 | 232 | -85.564 | 32.247 | 298.15 | 0.541 | 8.194 | -2.443 |
F.D.E.A | 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 | 59 | 33 | 308 | 154 | -102.62284 | 26.766 | 298.15 | 0.317 | 7.241 | -2.159 |
D.C.S.S | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 26 | 280 | 271 | -85.63752 | 19.66 | 298.15 | 0.645 | 5.393 | -1.608 |
L.D.C.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 28 | 2,474 | 1,290 | -90.25823 | 6.793 | 298.15 | 1.001 | 12.251 | -3.653 |
H.E.T.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 36 | 122 | 73 | -111.30286 | 40.127 | 298.15 | 0.39 | 5.302 | -1.581 |
D.G.C.C | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 42 | 24 | 393 | 378 | -77.59065 | 20.474 | 298.15 | 1.22 | 7.241 | -2.159 |
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