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.G.T.S | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 26 | 527 | 282 | -85.56512 | 31.157 | 298.15 | 0.878 | 7.442 | -2.219 |
E.E.A.A | 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 | 52 | 28 | 99 | 21 | -90.91047 | 62.591 | 298.15 | 0.142 | 5.774 | -1.721 |
W.C.E.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 67 | 38 | 293 | 292 | -116.78383 | 7.105 | 298.15 | 0.893 | 8.248 | -2.459 |
W.E.E.V | CC(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 | 72 | 39 | 429 | 191 | -119.87499 | 27.321 | 298.15 | 0.751 | 9.459 | -2.82 |
Y.F.E.C | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 38 | 1,354 | 898 | -114.53686 | 10.945 | 298.15 | 0.733 | 9.034 | -2.693 |
F.E.S.F | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 37 | 660 | 415 | -111.2756 | 20.578 | 298.15 | 0.788 | 8.533 | -2.544 |
Y.E.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](CCC(=O)O)NC1=O | 4 | 69 | 39 | 261 | 201 | -123.33747 | 14.84 | 298.15 | 0.9 | 8.184 | -2.44 |
W.E.C.G | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 58 | 33 | 781 | 772 | -100.14572 | 10.575 | 298.15 | 1.1 | 8.15 | -2.43 |
Y.C.E.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 33 | 539 | 469 | -103.71009 | 14.379 | 298.15 | 1.301 | 8.214 | -2.449 |
Y.G.D.Y | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 36 | 788 | 485 | -109.03241 | 13.225 | 298.15 | 0.925 | 9.848 | -2.936 |
L.E.G.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 58 | 28 | 2,265 | 541 | -90.1054 | 26.856 | 298.15 | 0.661 | 12.297 | -3.666 |
Y.E.C.G | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 55 | 31 | 808 | 597 | -96.48024 | 11.301 | 298.15 | 0.879 | 8.655 | -2.58 |
F.C.E.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 32 | 1,055 | 798 | -99.63135 | 6.636 | 298.15 | 0.739 | 9.245 | -2.756 |
Y.E.G.E | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 34 | 478 | 415 | -106.70096 | 22.289 | 298.15 | 0.678 | 6.632 | -1.977 |
Y.L.D.Y | CC(C)C[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 | 74 | 40 | 1,406 | 840 | -121.70202 | 17.003 | 298.15 | 0.54 | 10.422 | -3.107 |
Y.C.E.G | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 55 | 31 | 583 | 482 | -96.48048 | 34.443 | 298.15 | 1.224 | 7.59 | -2.263 |
F.V.E.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 63 | 33 | 2,101 | 740 | -101.90726 | 41.672 | 298.15 | 0.564 | 8.868 | -2.644 |
E.S.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 48 | 26 | 371 | 172 | -85.56393 | 55.704 | 298.15 | 0.609 | 5.385 | -1.606 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 42 | 392 | 231 | -128.83923 | 8.939 | 298.15 | 0.584 | 9.508 | -2.835 |
W.E.S.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](CO)NC1=O | 4 | 75 | 43 | 614 | 609 | -126.76267 | 19.849 | 298.15 | 1.3 | 7.568 | -2.256 |
E.C.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 53 | 29 | 1,374 | 869 | -94.14779 | 30.498 | 298.15 | 1.19 | 8.53 | -2.543 |
W.F.E.S | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 71 | 40 | 1,030 | 868 | -119.01819 | 12.639 | 298.15 | 0.981 | 8.773 | -2.616 |
W.E.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 35 | 1,668 | 1,039 | -106.40239 | 28.909 | 298.15 | 0.784 | 9.455 | -2.819 |
Y.C.E.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 64 | 36 | 368 | 274 | -113.11783 | 6.788 | 298.15 | 0.64 | 8.848 | -2.638 |
F.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](Cc2ccccc2)NC1=O | 4 | 63 | 35 | 79 | 54 | -109.85836 | 83.154 | 298.15 | 0.276 | 2.669 | -0.796 |
E.A.C.E | 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 | 53 | 29 | 133 | 56 | -94.15368 | 19.388 | 298.15 | 0.387 | 6.738 | -2.009 |
E.S.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 57 | 31 | 103 | 52 | -102.20445 | 48.994 | 298.15 | 0.429 | 5.039 | -1.503 |
E.G.C.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 41 | 23 | 235 | 233 | -74.34654 | 11.134 | 298.15 | 1.091 | 8.018 | -2.391 |
H.E.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 68 | 35 | 432 | 126 | -110.92687 | 30.434 | 298.15 | 0.413 | 8.843 | -2.636 |
Y.V.E.E | CC(C)[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 | 69 | 37 | 268 | 105 | -116.20941 | 31.139 | 298.15 | 0.21 | 8.862 | -2.642 |
E.G.L.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 27 | 1,119 | 509 | -87.83359 | 21.194 | 298.15 | 0.896 | 10.451 | -3.116 |
E.C.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 28 | 966 | 588 | -91.97843 | 30.907 | 298.15 | 1.006 | 7.887 | -2.351 |
H.H.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 51 | 29 | 104 | 50 | -87.42916 | 41.725 | 298.15 | 0.378 | 5.186 | -1.546 |
E.C.V.G | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 50 | 26 | 695 | 207 | -83.85229 | 80.135 | 298.15 | 0.446 | 6.066 | -1.809 |
L.T.E.C | CC(C)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 | 60 | 30 | 2,212 | 643 | -97.41905 | 39.696 | 298.15 | 0.614 | 9.845 | -2.935 |
E.S.V.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 53 | 27 | 816 | 261 | -87.8358 | 57.626 | 298.15 | 0.605 | 9.435 | -2.813 |
W.T.E.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 61 | 34 | 691 | 471 | -104.13473 | 16.693 | 298.15 | 1.051 | 9.263 | -2.762 |
W.E.C.C | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 35 | 1,392 | 1,350 | -106.55875 | 8.055 | 298.15 | 1.19 | 8.995 | -2.682 |
L.E.E.C | CC(C)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 | 62 | 32 | 404 | 161 | -103.65416 | 14.173 | 298.15 | 0.513 | 9.966 | -2.971 |
E.V.S.E | CC(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 | 59 | 31 | 247 | 60 | -101.30668 | 50.706 | 298.15 | 0.373 | 6.964 | -2.076 |
Y.A.E.E | C[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 | 63 | 35 | 185 | 84 | -109.8746 | 20.063 | 298.15 | 0.398 | 8.085 | -2.411 |
E.G.V.T | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 53 | 27 | 752 | 168 | -87.83953 | 60.79 | 298.15 | 0.582 | 9.166 | -2.733 |
E.G.L.T | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 28 | 1,283 | 348 | -91.00532 | 30.872 | 298.15 | 0.692 | 10.882 | -3.245 |
E.S.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 54 | 28 | 1,145 | 549 | -91.07902 | 13.036 | 298.15 | 0.922 | 10.337 | -3.082 |
Y.V.E.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 64 | 34 | 1,329 | 580 | -105.98451 | 16.275 | 298.15 | 0.576 | 8.735 | -2.604 |
E.C.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 53 | 27 | 1,314 | 605 | -87.01634 | 22.833 | 298.15 | 0.862 | 9.377 | -2.796 |
E.T.E.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 53 | 29 | 615 | 350 | -94.96943 | 30.776 | 298.15 | 0.666 | 6.757 | -2.015 |
W.E.G.Y | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 68 | 39 | 1,059 | 882 | -115.86718 | 13.631 | 298.15 | 1.385 | 8.602 | -2.565 |
E.S.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 48 | 26 | 1,288 | 730 | -84.74432 | 9.504 | 298.15 | 0.837 | 9.666 | -2.882 |
E.C.S.C | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 27 | 655 | 648 | -87.98911 | 9.934 | 298.15 | 1.001 | 7.944 | -2.368 |
Y.V.E.S | CC(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 | 64 | 34 | 1,332 | 644 | -106.80005 | 22.804 | 298.15 | 0.729 | 10.472 | -3.122 |
Y.F.E.S | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 38 | 1,364 | 915 | -115.3535 | 13.955 | 298.15 | 1.372 | 10.693 | -3.188 |
W.G.E.S | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 33 | 592 | 590 | -100.96301 | 16.042 | 298.15 | 1.354 | 8.174 | -2.437 |
E.T.E.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 57 | 31 | 94 | 56 | -101.38591 | 78.453 | 298.15 | 0.378 | 3.933 | -1.173 |
E.G.G.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC1=O | 4 | 41 | 23 | 162 | 160 | -75.1626 | 34.585 | 298.15 | 0.864 | 5.006 | -1.492 |
W.E.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 34 | 1,038 | 579 | -103.23695 | 60.833 | 298.15 | 0.838 | 8.161 | -2.433 |
F.E.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 33 | 1,469 | 603 | -101.90718 | 37.857 | 298.15 | 0.624 | 8.953 | -2.669 |
Y.D.V.A | CC(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 | 60 | 32 | 1,098 | 334 | -99.56905 | 23.113 | 298.15 | 0.437 | 10.991 | -3.277 |
E.D.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 50 | 28 | 415 | 195 | -91.79983 | 38.829 | 298.15 | 0.594 | 6.055 | -1.805 |
V.S.G.D | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 47 | 25 | 229 | 63 | -81.49946 | 69.189 | 298.15 | 0.4 | 6.438 | -1.919 |
T.D.V.C | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 28 | 601 | 143 | -91.08365 | 50.836 | 298.15 | 0.774 | 9.181 | -2.737 |
D.A.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 44 | 24 | 322 | 112 | -78.33172 | 51.096 | 298.15 | 0.541 | 7.514 | -2.24 |
L.S.D.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 27 | 930 | 330 | -87.83191 | 23.513 | 298.15 | 0.591 | 10.806 | -3.222 |
W.F.D.V | CC(C)[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 | 40 | 776 | 436 | -118.12201 | 37.58 | 298.15 | 0.458 | 9.214 | -2.747 |
Y.D.S.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](CO)NC1=O | 4 | 66 | 38 | 878 | 660 | -116.26273 | 13.321 | 298.15 | 1.019 | 9.603 | -2.863 |
W.F.D.S | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 39 | 827 | 683 | -115.84898 | 9.315 | 298.15 | 1.056 | 9.633 | -2.872 |
V.G.S.D | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 47 | 25 | 449 | 157 | -81.49612 | 18.646 | 298.15 | 0.434 | 9.158 | -2.73 |
Y.D.A.E | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 60 | 34 | 1,205 | 714 | -106.69848 | 11.424 | 298.15 | 0.616 | 9.13 | -2.722 |
L.C.D.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 29 | 2,873 | 738 | -93.34819 | 14.079 | 298.15 | 0.723 | 13.261 | -3.954 |
F.D.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 60 | 34 | 628 | 321 | -106.68501 | 19.699 | 298.15 | 0.698 | 9.127 | -2.721 |
F.G.S.D | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 51 | 29 | 321 | 231 | -90.04921 | 19.541 | 298.15 | 0.946 | 7.789 | -2.322 |
Y.L.D.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 64 | 34 | 1,746 | 822 | -106.79808 | 8.694 | 298.15 | 0.763 | 11.273 | -3.361 |
T.C.V.D | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 28 | 1,066 | 285 | -91.08213 | 14.881 | 298.15 | 0.552 | 10.876 | -3.243 |
W.D.V.G | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 60 | 33 | 781 | 464 | -100.06479 | 21.11 | 298.15 | 0.694 | 9.78 | -2.916 |
L.D.V.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 58 | 28 | 2,148 | 193 | -90.10518 | 21.899 | 298.15 | 0.568 | 12.985 | -3.872 |
L.D.T.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 60 | 30 | 1,698 | 411 | -98.23599 | 12.205 | 298.15 | 0.481 | 12.41 | -3.7 |
F.E.E.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 65 | 37 | 169 | 120 | -116.0909 | 15.766 | 298.15 | 0.602 | 7.067 | -2.107 |
W.G.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 54 | 31 | 322 | 209 | -93.73203 | 17.527 | 298.15 | 0.948 | 8.819 | -2.629 |
L.D.A.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 58 | 30 | 2,884 | 932 | -97.23452 | 17.703 | 298.15 | 0.715 | 11.08 | -3.304 |
Y.D.V.G | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 57 | 31 | 739 | 259 | -96.40118 | 37.852 | 298.15 | 0.585 | 8.826 | -2.632 |
T.C.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 28 | 970 | 303 | -91.08072 | 27.71 | 298.15 | 0.595 | 10.17 | -3.032 |
H.D.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 56 | 30 | 1,032 | 469 | -93.91278 | 12.469 | 298.15 | 0.812 | 11.22 | -3.345 |
E.V.D.A | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 55 | 29 | 639 | 176 | -94.06879 | 51.34 | 298.15 | 0.396 | 8.794 | -2.622 |
D.A.C.S | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 45 | 25 | 327 | 178 | -81.5775 | 57.875 | 298.15 | 0.824 | 6.03 | -1.798 |
L.S.D.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 28 | 566 | 273 | -91.89502 | 18.44 | 298.15 | 0.562 | 9.607 | -2.864 |
F.V.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 33 | 1,216 | 230 | -101.82693 | 55.509 | 298.15 | 0.394 | 11.356 | -3.386 |
Y.D.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 33 | 2,767 | 827 | -102.73381 | 5.304 | 298.15 | 0.716 | 13.972 | -4.166 |
W.D.V.F | CC(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 | 73 | 40 | 1,467 | 643 | -118.12199 | 18.493 | 298.15 | 0.863 | 11.868 | -3.539 |
W.E.D.S | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 64 | 37 | 632 | 630 | -114.42708 | 23.056 | 298.15 | 1.271 | 7.174 | -2.139 |
T.V.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 29 | 1,032 | 182 | -94.17173 | 47.246 | 298.15 | 0.493 | 10.866 | -3.24 |
W.D.S.F | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 39 | 823 | 692 | -115.84931 | 10.263 | 298.15 | 1.003 | 9.262 | -2.762 |
Y.E.D.V | CC(C)[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 | 36 | 1,066 | 531 | -113.03386 | 41.606 | 298.15 | 0.489 | 8.874 | -2.646 |
Y.L.D.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 69 | 35 | 1,690 | 531 | -109.07169 | 45.756 | 298.15 | 0.374 | 10.802 | -3.221 |
W.D.S.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](CO)NC1=O | 4 | 72 | 42 | 845 | 842 | -123.59243 | 10.057 | 298.15 | 1.32 | 8.989 | -2.68 |
Y.D.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 61 | 35 | 798 | 369 | -110.76361 | 21.452 | 298.15 | 0.672 | 8.87 | -2.644 |
W.V.D.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 67 | 36 | 891 | 409 | -110.46834 | 32.481 | 298.15 | 0.646 | 10.707 | -3.192 |
L.C.D.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 29 | 1,667 | 583 | -94.2472 | 8.393 | 298.15 | 0.703 | 12.787 | -3.813 |
L.G.D.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 50 | 26 | 704 | 268 | -84.66433 | 15.354 | 298.15 | 0.651 | 10.266 | -3.061 |
F.V.D.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 60 | 32 | 668 | 231 | -99.55383 | 35.534 | 298.15 | 0.624 | 9.888 | -2.948 |
W.D.V.Y | CC(C)[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 | 41 | 740 | 376 | -122.20179 | 64.659 | 298.15 | 0.48 | 8.214 | -2.449 |
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