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.H.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 34 | 726 | 342 | -102.6547 | 57.101 | 298.15 | 0.584 | 6.632 | -1.977 |
F.H.S.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 68 | 38 | 668 | 405 | -111.12528 | 35.008 | 298.15 | 0.894 | 7.836 | -2.336 |
W.Y.H.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 73 | 42 | 772 | 644 | -122.94554 | 6.389 | 298.15 | 0.871 | 9.761 | -2.91 |
H.S.G.C | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)N1 | 4 | 46 | 26 | 402 | 398 | -81.42408 | 13.061 | 298.15 | 0.89 | 7.028 | -2.095 |
H.V.V.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 34 | 1,206 | 313 | -103.26765 | 35.387 | 298.15 | 0.526 | 9.565 | -2.852 |
H.T.L.S | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 1,055 | 411 | -98.08417 | 24.046 | 298.15 | 0.602 | 10.697 | -3.189 |
Y.S.H.C | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 60 | 34 | 753 | 544 | -103.56347 | 14.258 | 298.15 | 1.144 | 9.082 | -2.708 |
H.T.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 51 | 27 | 564 | 115 | -84.52114 | 55.883 | 298.15 | 0.228 | 8.31 | -2.478 |
Y.H.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 59 | 33 | 275 | 121 | -100.31748 | 45.665 | 298.15 | 0.372 | 6.364 | -1.897 |
H.S.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 49 | 27 | 527 | 342 | -84.59418 | 32.064 | 298.15 | 0.843 | 7.266 | -2.166 |
H.S.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 63 | 31 | 1,435 | 447 | -97.18481 | 41.46 | 298.15 | 0.437 | 10.859 | -3.238 |
W.H.C.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CS | 4 | 73 | 42 | 1,282 | 1,031 | -122.12822 | 12.013 | 298.15 | 0.924 | 8.684 | -2.589 |
H.S.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 53 | 29 | 527 | 322 | -92.64426 | 32.776 | 298.15 | 0.672 | 6.651 | -1.983 |
H.S.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 1,149 | 500 | -90.84954 | 30.924 | 298.15 | 0.487 | 10.19 | -3.038 |
H.T.K.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 63 | 32 | 2,399 | 1,931 | -100.68652 | 12.673 | 298.15 | 1.472 | 11.794 | -3.516 |
H.S.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 48 | 26 | 398 | 139 | -81.34958 | 55.35 | 298.15 | 0.461 | 7.085 | -2.112 |
H.C.A.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 45 | 25 | 119 | 59 | -77.36512 | 35.932 | 298.15 | 0.451 | 5.728 | -1.708 |
H.S.A.K | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 59 | 30 | 2,219 | 1,575 | -94.26981 | 12.898 | 298.15 | 1 | 10.98 | -3.274 |
H.T.H.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 34 | 925 | 362 | -105.0662 | 46.074 | 298.15 | 0.704 | 8.987 | -2.679 |
Y.L.H.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 71 | 37 | 1,796 | 913 | -112.98551 | 22.48 | 298.15 | 0.518 | 11.5 | -3.429 |
Y.A.H.T | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 34 | 282 | 69 | -103.48789 | 41.727 | 298.15 | 0.291 | 7.472 | -2.228 |
W.H.S.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 76 | 44 | 252 | 246 | -126.61298 | 27.321 | 298.15 | 0.805 | 5.278 | -1.574 |
Y.T.H.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 66 | 36 | 827 | 356 | -110.71984 | 37.454 | 298.15 | 0.533 | 9.417 | -2.808 |
F.H.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 55 | 31 | 134 | 75 | -93.06854 | 58.919 | 298.15 | 0.665 | 4.655 | -1.388 |
W.H.H.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 41 | 836 | 645 | -120.46134 | 10.392 | 298.15 | 1.023 | 10.109 | -3.014 |
H.S.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 46 | 26 | 229 | 229 | -81.42718 | 31.889 | 298.15 | 0.932 | 5.396 | -1.609 |
W.H.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 38 | 1,035 | 442 | -114.3852 | 13.93 | 298.15 | 0.561 | 9.929 | -2.96 |
F.V.H.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 34 | 1,119 | 352 | -101.75488 | 15.355 | 298.15 | 0.67 | 11.344 | -3.382 |
F.H.S.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 59 | 33 | 215 | 155 | -100.30016 | 58.622 | 298.15 | 0.659 | 4.644 | -1.385 |
Y.H.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 35 | 924 | 519 | -106.73193 | 30.292 | 298.15 | 0.731 | 7.578 | -2.259 |
Y.V.H.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 68 | 36 | 623 | 107 | -109.82218 | 31.909 | 298.15 | 0.409 | 10.112 | -3.015 |
W.H.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 37 | 354 | 204 | -111.21556 | 28.346 | 298.15 | 0.665 | 6.913 | -2.061 |
H.T.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 56 | 30 | 386 | 160 | -95.81659 | 78.221 | 298.15 | 0.458 | 6.386 | -1.904 |
H.T.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 67 | 35 | 1,086 | 552 | -107.33255 | 26.06 | 298.15 | 0.458 | 10.252 | -3.057 |
Y.A.H.S | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 59 | 33 | 512 | 197 | -100.3154 | 26.442 | 298.15 | 0.446 | 7.696 | -2.295 |
H.T.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 29 | 601 | 387 | -91.82746 | 26.36 | 298.15 | 0.694 | 7.158 | -2.134 |
H.C.V.T | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 30 | 874 | 343 | -94.10042 | 49.143 | 298.15 | 0.532 | 9.231 | -2.752 |
H.T.C.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 29 | 753 | 501 | -91.8269 | 13.73 | 298.15 | 0.634 | 8.254 | -2.461 |
H.S.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 31 | 1,375 | 527 | -97.18399 | 38.351 | 298.15 | 0.445 | 11.001 | -3.28 |
Y.H.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 33 | 480 | 181 | -99.49944 | 19.971 | 298.15 | 0.594 | 8.749 | -2.609 |
H.T.A.C | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 28 | 717 | 255 | -87.76594 | 21.692 | 298.15 | 0.492 | 9.047 | -2.697 |
Y.H.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 39 | 1,383 | 729 | -115.89764 | 10.568 | 298.15 | 0.446 | 10.322 | -3.078 |
W.V.H.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 68 | 37 | 987 | 632 | -110.31355 | 28.549 | 298.15 | 0.778 | 9.461 | -2.821 |
F.H.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 37 | 1,150 | 820 | -112.33021 | 38.972 | 298.15 | 1.107 | 9.14 | -2.725 |
W.S.H.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 63 | 36 | 647 | 645 | -108.04144 | 12.765 | 298.15 | 1.191 | 8.083 | -2.41 |
H.C.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 58 | 30 | 890 | 149 | -94.1023 | 87.606 | 298.15 | 0.27 | 7.306 | -2.178 |
Y.H.H.F | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 75 | 43 | 1,251 | 910 | -124.45048 | 6.147 | 298.15 | 0.825 | 10.489 | -3.127 |
H.T.C.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 29 | 369 | 214 | -91.01112 | 16.221 | 298.15 | 0.708 | 8.169 | -2.435 |
H.S.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 33 | 148 | 103 | -104.58312 | 59.674 | 298.15 | 0.639 | 4.546 | -1.355 |
H.S.C.S | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 50 | 28 | 420 | 414 | -88.65506 | 11.043 | 298.15 | 0.896 | 7.381 | -2.201 |
H.T.K.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 65 | 34 | 457 | 154 | -107.75372 | 42.195 | 298.15 | 0.205 | 8.14 | -2.427 |
H.C.L.K | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 68 | 33 | 3,066 | 2,253 | -102.95346 | 20.661 | 298.15 | 1.065 | 11.464 | -3.418 |
H.T.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 61 | 31 | 1,469 | 666 | -97.26635 | 22.738 | 298.15 | 0.82 | 10.263 | -3.06 |
Y.T.H.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 63 | 35 | 1,034 | 656 | -106.73021 | 21.635 | 298.15 | 0.932 | 10.017 | -2.986 |
H.S.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 59 | 30 | 1,321 | 1,084 | -94.26929 | 19.738 | 298.15 | 1.056 | 9.516 | -2.837 |
Y.H.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 35 | 894 | 497 | -107.54794 | 38.237 | 298.15 | 0.577 | 7.402 | -2.207 |
H.A.K.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 55 | 28 | 869 | 656 | -87.04078 | 15.861 | 298.15 | 1.244 | 10.011 | -2.985 |
F.T.H.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 34 | 871 | 438 | -103.47034 | 25.215 | 298.15 | 0.709 | 8.674 | -2.586 |
H.C.A.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 27 | 802 | 454 | -83.77707 | 22.211 | 298.15 | 0.815 | 7.905 | -2.357 |
H.T.S.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 32 | 1,355 | 1,043 | -101.50347 | 15.887 | 298.15 | 0.949 | 9.59 | -2.859 |
H.S.V.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 29 | 553 | 228 | -91.74642 | 44.453 | 298.15 | 0.642 | 7.888 | -2.352 |
W.C.H.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 63 | 36 | 367 | 363 | -107.23017 | 26.169 | 298.15 | 0.97 | 5.913 | -1.763 |
H.T.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 69 | 33 | 2,516 | 900 | -103.52152 | 27.72 | 298.15 | 0.546 | 12.607 | -3.759 |
H.T.S.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 29 | 384 | 225 | -92.64522 | 50.822 | 298.15 | 0.715 | 5.922 | -1.766 |
H.C.V.K | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 65 | 32 | 2,076 | 1,543 | -99.78788 | 32.056 | 298.15 | 1.188 | 10.102 | -3.012 |
H.S.V.K | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 65 | 32 | 1,000 | 540 | -100.60522 | 50.508 | 298.15 | 0.878 | 8.663 | -2.583 |
H.C.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 1,228 | 542 | -97.26618 | 25.717 | 298.15 | 0.616 | 10.809 | -3.223 |
H.C.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 30 | 1,336 | 813 | -94.09475 | 14.292 | 298.15 | 0.76 | 9.973 | -2.973 |
H.S.V.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O | 4 | 54 | 28 | 701 | 221 | -87.68426 | 52.009 | 298.15 | 0.373 | 8.596 | -2.563 |
H.A.H.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 54 | 30 | 87 | 16 | -90.60094 | 87.924 | 298.15 | 0.21 | 5.324 | -1.587 |
H.T.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 28 | 398 | 126 | -88.58751 | 73.019 | 298.15 | 0.418 | 6.392 | -1.906 |
W.H.S.C | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 63 | 36 | 229 | 226 | -107.22885 | 25.209 | 298.15 | 0.984 | 6.037 | -1.8 |
H.C.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 1,613 | 459 | -90.03358 | 30.462 | 298.15 | 0.365 | 9.432 | -2.812 |
W.H.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 38 | 1,229 | 755 | -112.6648 | 48.312 | 298.15 | 0.875 | 8.741 | -2.606 |
H.C.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 61 | 31 | 1,243 | 390 | -97.26759 | 32.669 | 298.15 | 0.352 | 9.25 | -2.758 |
H.L.H.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 63 | 33 | 1,334 | 554 | -100.09839 | 26.113 | 298.15 | 0.688 | 11.018 | -3.285 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 37 | 429 | 332 | -113.78007 | 16.253 | 298.15 | 0.793 | 7.646 | -2.28 |
H.S.K.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 70 | 34 | 894 | 790 | -107.1919 | 38.584 | 298.15 | 1.285 | 7.567 | -2.256 |
Y.H.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 73 | 38 | 1,440 | 1,100 | -116.40764 | 39.538 | 298.15 | 1.239 | 9.863 | -2.941 |
H.S.A.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 27 | 335 | 187 | -85.41159 | 33.535 | 298.15 | 0.578 | 6.291 | -1.876 |
H.V.T.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 34 | 469 | 159 | -104.1687 | 77.383 | 298.15 | 0.297 | 7.898 | -2.355 |
W.G.H.C | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 59 | 34 | 165 | 164 | -99.99672 | 22.303 | 298.15 | 0.829 | 5.76 | -1.717 |
H.A.K.D | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 61 | 32 | 286 | 77 | -100.51936 | 77.641 | 298.15 | 0.296 | 7.235 | -2.157 |
Y.V.H.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 65 | 35 | 994 | 343 | -105.8349 | 27.248 | 298.15 | 0.664 | 9.903 | -2.952 |
H.C.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 31 | 2,152 | 547 | -96.36809 | 35.87 | 298.15 | 0.428 | 10.288 | -3.067 |
H.T.A.E | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 57 | 31 | 146 | 39 | -97.98993 | 98.752 | 298.15 | 0.043 | 4.534 | -1.352 |
H.S.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 51 | 27 | 500 | 162 | -84.51514 | 50.686 | 298.15 | 0.575 | 7.642 | -2.278 |
Y.H.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 909 | 432 | -106.64983 | 32.576 | 298.15 | 0.454 | 8.847 | -2.638 |
H.S.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 54 | 28 | 364 | 80 | -87.68438 | 46.611 | 298.15 | 0.277 | 8.919 | -2.659 |
Y.F.H.C | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CS | 4 | 69 | 39 | 1,282 | 811 | -114.38528 | 15.956 | 298.15 | 0.919 | 8.91 | -2.656 |
H.T.S.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 49 | 27 | 170 | 80 | -85.41691 | 66.392 | 298.15 | 0.471 | 4.574 | -1.364 |
W.L.H.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 74 | 39 | 2,057 | 1,242 | -116.65106 | 25.318 | 298.15 | 0.815 | 11.307 | -3.371 |
W.F.H.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 72 | 41 | 1,008 | 786 | -118.86862 | 6.154 | 298.15 | 0.831 | 9.701 | -2.892 |
H.C.V.A | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O | 4 | 54 | 28 | 878 | 152 | -86.86809 | 87.355 | 298.15 | 0.326 | 7.588 | -2.262 |
H.T.L.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 976 | 316 | -101.25559 | 43.59 | 298.15 | 0.442 | 10.856 | -3.237 |
W.H.H.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1Cc1c[nH]cn1 | 4 | 75 | 44 | 262 | 262 | -126.54323 | 57.703 | 298.15 | 1.014 | 4.492 | -1.339 |
H.V.C.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 33 | 228 | 103 | -100.18268 | 46.022 | 298.15 | 0.283 | 6.854 | -2.044 |
Y.F.H.S | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 69 | 39 | 752 | 439 | -115.20275 | 14.175 | 298.15 | 0.847 | 9.474 | -2.825 |
Y.H.A.H | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 65 | 37 | 809 | 478 | -109.56404 | 16.332 | 298.15 | 0.939 | 9.502 | -2.833 |
Y.T.H.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 63 | 35 | 992 | 565 | -107.54753 | 22.164 | 298.15 | 0.809 | 9.265 | -2.762 |
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