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.S.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 30 | 470 | 208 | -93.40315 | 22.866 | 298.15 | 0.594 | 8.481 | -2.529 |
W.S.Y.G | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 63 | 36 | 682 | 520 | -106.46436 | 11.928 | 298.15 | 0.97 | 8.853 | -2.639 |
F.C.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 52 | 28 | 439 | 202 | -86.16899 | 14.971 | 298.15 | 0.423 | 8.751 | -2.609 |
W.F.G.Y | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 72 | 41 | 970 | 604 | -117.28949 | 8.142 | 298.15 | 0.82 | 10.484 | -3.126 |
W.S.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 60 | 33 | 696 | 512 | -101.14564 | 10.385 | 298.15 | 0.976 | 9.953 | -2.967 |
F.G.L.V | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 30 | 1,245 | 148 | -91.5305 | 35.457 | 298.15 | 0.437 | 12.629 | -3.765 |
W.C.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 32 | 1,989 | 1,151 | -96.18215 | 6.704 | 298.15 | 0.92 | 12.818 | -3.822 |
W.L.Y.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 38 | 1,910 | 947 | -111.90271 | 8.037 | 298.15 | 0.952 | 12.763 | -3.805 |
F.H.G.S | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N1 | 4 | 55 | 31 | 199 | 131 | -93.06995 | 65.928 | 298.15 | 0.574 | 4.127 | -1.23 |
H.G.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 49 | 27 | 439 | 245 | -84.59636 | 30.856 | 298.15 | 0.856 | 7.386 | -2.202 |
W.C.Y.G | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 63 | 36 | 991 | 770 | -105.64599 | 5.557 | 298.15 | 1.13 | 10.907 | -3.252 |
W.Y.A.G | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 62 | 35 | 679 | 371 | -102.40192 | 9.142 | 298.15 | 0.581 | 10.26 | -3.059 |
F.G.L.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 29 | 808 | 248 | -89.25794 | 25.814 | 298.15 | 0.612 | 10.368 | -3.091 |
W.C.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 33 | 1,237 | 846 | -100.32683 | 5.518 | 298.15 | 1.076 | 11.545 | -3.442 |
Y.L.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 66 | 32 | 2,644 | 959 | -98.77247 | 16.576 | 298.15 | 0.626 | 13.652 | -4.07 |
T.S.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 47 | 25 | 421 | 238 | -82.57581 | 19.939 | 298.15 | 0.642 | 7.536 | -2.247 |
W.G.L.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 34 | 2,123 | 919 | -102.43973 | 36.801 | 298.15 | 0.743 | 11.945 | -3.561 |
T.V.V.C | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 27 | 914 | 142 | -87.12274 | 33.823 | 298.15 | 0.399 | 10.911 | -3.253 |
W.A.C.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 31 | 1,271 | 895 | -93.09412 | 8.056 | 298.15 | 1.191 | 11.176 | -3.332 |
W.L.A.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 60 | 31 | 1,330 | 479 | -92.93786 | 8.427 | 298.15 | 0.712 | 12.541 | -3.739 |
T.C.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 49 | 25 | 469 | 75 | -81.68724 | 33.864 | 298.15 | 0.339 | 9.754 | -2.908 |
Y.G.L.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 1,593 | 557 | -92.51658 | 8.794 | 298.15 | 0.828 | 12.696 | -3.785 |
W.C.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 53 | 30 | 583 | 569 | -90.74222 | 5.962 | 298.15 | 0.834 | 8.399 | -2.504 |
W.A.T.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 30 | 608 | 287 | -90.66927 | 19.729 | 298.15 | 0.643 | 9.743 | -2.905 |
L.G.L.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 64 | 28 | 3,980 | 708 | -89.30859 | 28.28 | 298.15 | 0.619 | 14.294 | -4.262 |
S.C.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 43 | 23 | 253 | 132 | -75.3444 | 29.02 | 298.15 | 0.393 | 5.958 | -1.776 |
F.S.C.C | O=C1N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 53 | 29 | 814 | 619 | -89.41223 | 8.099 | 298.15 | 0.974 | 9.636 | -2.873 |
W.G.L.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 32 | 1,402 | 737 | -96.18301 | 15.728 | 298.15 | 1.023 | 11.468 | -3.419 |
Y.C.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 59 | 33 | 745 | 427 | -97.90316 | 9.283 | 298.15 | 0.729 | 9.898 | -2.951 |
W.V.A.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 57 | 30 | 681 | 205 | -89.77236 | 23.834 | 298.15 | 0.441 | 10.373 | -3.093 |
Y.G.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 35 | 825 | 342 | -105.97043 | 19.448 | 298.15 | 0.626 | 9.884 | -2.947 |
L.V.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 61 | 27 | 2,367 | 229 | -86.143 | 25.046 | 298.15 | 0.468 | 13.582 | -4.049 |
L.T.S.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 25 | 651 | 123 | -81.6031 | 36.2 | 298.15 | 0.487 | 9.961 | -2.97 |
H.H.S.E | O=C([O-])CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC1=O | 4 | 61 | 35 | 134 | 99 | -108.13971 | 59.916 | 298.15 | 0.535 | 4.187 | -1.248 |
F.K.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 36 | 1,215 | 404 | -112.49423 | 36.478 | 298.15 | 0.502 | 10.077 | -3.005 |
K.G.D.C | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O | 4 | 52 | 27 | 578 | 307 | -87.27944 | 41.995 | 298.15 | 0.911 | 8.338 | -2.486 |
K.G.K.G | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 56 | 26 | 456 | 439 | -83.48455 | 76.017 | 298.15 | 0.666 | 4.154 | -1.239 |
Y.K.E.S | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 69 | 36 | 882 | 465 | -113.40153 | 31.345 | 298.15 | 0.602 | 8.452 | -2.52 |
K.C.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 53 | 26 | 3,592 | 2,639 | -83.38359 | 4.66 | 298.15 | 1.527 | 13.393 | -3.993 |
F.T.K.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 71 | 36 | 425 | 187 | -112.4884 | 23.935 | 298.15 | 0.903 | 9.425 | -2.81 |
K.C.A.T | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 27 | 1,958 | 1,020 | -87.37477 | 36.295 | 298.15 | 1.553 | 11.35 | -3.384 |
W.K.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 34 | 2,060 | 1,474 | -102.69452 | 55.346 | 298.15 | 1.057 | 9.48 | -2.827 |
K.E.V.A | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC1=O | 4 | 63 | 30 | 882 | 119 | -96.70791 | 70.371 | 298.15 | 0.329 | 10.152 | -3.027 |
K.C.D.C | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CS)NC1=O | 4 | 56 | 29 | 535 | 320 | -93.69494 | 39.728 | 298.15 | 0.455 | 6.556 | -1.955 |
Y.L.K.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 68 | 33 | 6,391 | 3,884 | -102.19362 | 9.977 | 298.15 | 1.566 | 14.192 | -4.231 |
K.C.G.E | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 55 | 28 | 198 | 197 | -90.44469 | 10.94 | 298.15 | 0.769 | 6.975 | -2.08 |
F.K.C.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 59 | 30 | 2,176 | 1,747 | -91.85976 | 7.993 | 298.15 | 1.517 | 12.287 | -3.664 |
W.K.C.W | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 80 | 43 | 1,918 | 1,822 | -125.40218 | 13.876 | 298.15 | 1.427 | 10.074 | -3.003 |
F.K.C.S | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 32 | 1,927 | 1,547 | -99.09036 | 10.609 | 298.15 | 1.746 | 11.685 | -3.484 |
F.K.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 31 | 553 | 135 | -95.03372 | 27.552 | 298.15 | 0.796 | 9.593 | -2.86 |
W.H.K.F | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 82 | 44 | 436 | 284 | -127.73126 | 58.877 | 298.15 | 0.652 | 5.991 | -1.786 |
F.V.K.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 64 | 31 | 1,960 | 1,028 | -94.94916 | 9.307 | 298.15 | 0.758 | 13.104 | -3.907 |
K.G.T.E | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 58 | 29 | 622 | 244 | -94.43455 | 33.008 | 298.15 | 0.526 | 7.826 | -2.333 |
W.T.K.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 66 | 34 | 899 | 668 | -103.59264 | 39.247 | 298.15 | 1.266 | 9.298 | -2.772 |
W.V.K.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 77 | 39 | 954 | 371 | -119.33162 | 15.746 | 298.15 | 0.963 | 11.265 | -3.359 |
W.K.E.Y | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 82 | 44 | 733 | 479 | -131.96924 | 26.678 | 298.15 | 0.711 | 9.941 | -2.964 |
Y.V.K.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 74 | 37 | 1,120 | 405 | -115.66609 | 10.706 | 298.15 | 0.674 | 11.795 | -3.517 |
F.K.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 31 | 3,255 | 2,157 | -95.84578 | 3.383 | 298.15 | 0.866 | 13.19 | -3.933 |
K.C.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 28 | 1,795 | 1,295 | -91.43525 | 29.01 | 298.15 | 1.409 | 10.738 | -3.201 |
K.C.S.C | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 27 | 825 | 788 | -87.44688 | 8.898 | 298.15 | 1.057 | 8.349 | -2.489 |
F.K.G.C | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 59 | 30 | 607 | 485 | -91.86169 | 27.365 | 298.15 | 0.632 | 6.866 | -2.047 |
K.G.E.G | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC1=O | 4 | 51 | 26 | 242 | 75 | -84.03619 | 82.179 | 298.15 | 0.359 | 5.154 | -1.537 |
K.E.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 32 | 1,436 | 449 | -104.84006 | 16.68 | 298.15 | 0.714 | 10.317 | -3.076 |
Y.K.G.S | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 60 | 31 | 261 | 187 | -96.75493 | 32.938 | 298.15 | 0.619 | 6.463 | -1.927 |
K.G.S.G | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 46 | 23 | 370 | 330 | -74.62459 | 30.014 | 298.15 | 0.894 | 5.387 | -1.606 |
K.E.V.D | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 66 | 33 | 658 | 194 | -107.0033 | 85.719 | 298.15 | 0.155 | 8.751 | -2.609 |
K.V.K.G | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 65 | 29 | 4,600 | 3,640 | -92.98402 | 18.536 | 298.15 | 0.888 | 11.26 | -3.357 |
K.G.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 55 | 26 | 4,130 | 1,802 | -83.30643 | 5.797 | 298.15 | 1.355 | 14.331 | -4.273 |
K.C.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 62 | 31 | 733 | 299 | -100.85224 | 61.791 | 298.15 | 0.555 | 8.558 | -2.552 |
K.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](CCCC[NH3+])NC1=O | 4 | 69 | 34 | 982 | 433 | -110.1707 | 61.671 | 298.15 | 0.429 | 9.403 | -2.804 |
K.E.A.E | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 63 | 32 | 720 | 335 | -103.83547 | 37.363 | 298.15 | 0.555 | 9.558 | -2.85 |
K.G.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 51 | 24 | 270 | 85 | -76.89103 | 56.222 | 298.15 | 0.409 | 6.88 | -2.051 |
F.C.K.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 68 | 35 | 1,822 | 988 | -108.50464 | 10.438 | 298.15 | 0.809 | 11.332 | -3.379 |
K.E.D.S | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 61 | 32 | 405 | 274 | -104.72965 | 41.185 | 298.15 | 0.687 | 7.626 | -2.274 |
K.C.G.G | NCCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 46 | 23 | 1,081 | 967 | -73.80305 | 13.58 | 298.15 | 0.74 | 7.814 | -2.33 |
K.C.A.D | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 55 | 28 | 539 | 175 | -90.44958 | 74.484 | 298.15 | 0.288 | 6.123 | -1.826 |
W.K.E.F | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 81 | 43 | 1,237 | 707 | -127.89194 | 24.157 | 298.15 | 0.75 | 10.271 | -3.062 |
K.C.V.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC1=O | 4 | 64 | 29 | 4,735 | 2,008 | -92.80987 | 13.807 | 298.15 | 1.319 | 13.29 | -3.962 |
K.C.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 53 | 26 | 2,450 | 1,862 | -84.20428 | 9.493 | 298.15 | 1.55 | 12.055 | -3.594 |
K.G.L.D | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 60 | 29 | 1,704 | 424 | -93.5344 | 26.934 | 298.15 | 0.535 | 11.283 | -3.364 |
K.E.A.C | C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CS)NC1=O | 4 | 58 | 29 | 987 | 404 | -93.61713 | 17.683 | 298.15 | 0.8 | 9.988 | -2.978 |
F.V.K.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 73 | 36 | 1,009 | 318 | -111.59537 | 48.021 | 298.15 | 0.503 | 10.518 | -3.136 |
K.E.C.G | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 55 | 28 | 1,053 | 634 | -90.44625 | 36.48 | 298.15 | 0.77 | 8.142 | -2.428 |
K.C.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 63 | 29 | 5,015 | 4,297 | -93.06048 | 11.022 | 298.15 | 1.17 | 11.051 | -3.295 |
K.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](CCCCN)NC1=O | 4 | 61 | 30 | 289 | 85 | -97.60158 | 32.575 | 298.15 | 0.492 | 8.245 | -2.458 |
W.K.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 35 | 4,863 | 3,598 | -105.85994 | 30.063 | 298.15 | 1.459 | 11.64 | -3.471 |
K.G.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 54 | 27 | 278 | 41 | -87.20535 | 64.029 | 298.15 | 0.423 | 8.047 | -2.399 |
K.G.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 63 | 30 | 1,008 | 222 | -96.70548 | 30.67 | 298.15 | 0.472 | 10.808 | -3.222 |
F.A.K.G | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 58 | 29 | 1,967 | 1,145 | -88.61453 | 5.327 | 298.15 | 1.02 | 12.805 | -3.818 |
F.K.H.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 79 | 39 | 744 | 562 | -118.01974 | 32.561 | 298.15 | 0.713 | 7.372 | -2.198 |
W.K.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 40 | 2,160 | 1,124 | -122.50452 | 27.809 | 298.15 | 0.586 | 11.39 | -3.396 |
Y.G.K.G | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 56 | 29 | 1,361 | 1,031 | -89.52698 | 19.86 | 298.15 | 0.968 | 8.635 | -2.575 |
K.C.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 55 | 26 | 2,372 | 1,472 | -83.30754 | 12.876 | 298.15 | 1.31 | 11.659 | -3.476 |
K.C.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 62 | 29 | 2,635 | 1,440 | -93.70938 | 28.985 | 298.15 | 1.413 | 11.557 | -3.446 |
Y.A.K.G | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 59 | 30 | 990 | 700 | -92.69324 | 23.109 | 298.15 | 1.189 | 10.094 | -3.009 |
K.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](CCCCN)NC1=O | 4 | 62 | 31 | 369 | 215 | -101.66174 | 27.604 | 298.15 | 0.93 | 7.856 | -2.342 |
F.D.K.C | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 229 | 161 | -105.33695 | 77.281 | 298.15 | 0.321 | 5.147 | -1.535 |
K.G.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 60 | 29 | 1,209 | 400 | -93.53446 | 25.561 | 298.15 | 0.512 | 10.819 | -3.226 |
K.E.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 70 | 33 | 1,150 | 254 | -107.1017 | 16.264 | 298.15 | 0.628 | 12.261 | -3.656 |
K.C.A.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 49 | 24 | 1,799 | 1,011 | -76.97386 | 11.392 | 298.15 | 0.85 | 9.347 | -2.787 |
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