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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Y.C.C.S | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 54 | 30 | 1,053 | 852 | -93.4893 | 3.215 | 298.15 | 0.832 | 10.995 | -3.278 |
L.A.T.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 1,034 | 142 | -77.54 | 26.775 | 298.15 | 0.431 | 11.827 | -3.526 |
W.A.L.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 60 | 31 | 1,187 | 483 | -92.93767 | 16.433 | 298.15 | 0.698 | 12.067 | -3.598 |
C.C.C.C | O=C1N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 4 | 44 | 24 | 1,221 | 819 | -76.94933 | 1.302 | 298.15 | 1.15 | 12.481 | -3.721 |
H.H.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 66 | 35 | 823 | 790 | -107.58273 | 28.711 | 298.15 | 0.802 | 6.542 | -1.951 |
Y.F.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 64 | 34 | 1,054 | 324 | -100.9942 | 22.156 | 298.15 | 0.539 | 11.269 | -3.36 |
Y.G.L.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 54 | 28 | 504 | 123 | -86.10471 | 16.845 | 298.15 | 0.562 | 11.026 | -3.287 |
W.T.V.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 61 | 32 | 933 | 349 | -97.0061 | 38.889 | 298.15 | 0.603 | 10.288 | -3.068 |
L.S.C.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,121 | 357 | -88.01597 | 15.116 | 298.15 | 0.576 | 11.822 | -3.525 |
L.C.T.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 2,175 | 666 | -87.19652 | 2.945 | 298.15 | 0.618 | 13.439 | -4.007 |
Y.C.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 31 | 1,270 | 724 | -96.66075 | 3.675 | 298.15 | 0.728 | 12.202 | -3.638 |
L.A.V.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 52 | 24 | 1,030 | 81 | -76.6429 | 35.143 | 298.15 | 0.442 | 11.652 | -3.474 |
W.S.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 53 | 30 | 480 | 479 | -90.74345 | 7.786 | 298.15 | 0.883 | 8.033 | -2.395 |
W.F.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 62 | 35 | 708 | 535 | -101.56868 | 4.016 | 298.15 | 0.742 | 10.252 | -3.056 |
H.G.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 42 | 24 | 42 | 42 | -75.0147 | 86.423 | 298.15 | 0.31 | 1.329 | -0.396 |
Y.C.S.C | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 54 | 30 | 816 | 625 | -93.48924 | 3.026 | 298.15 | 0.675 | 10.589 | -3.157 |
W.Y.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 66 | 37 | 518 | 289 | -109.63499 | 46.668 | 298.15 | 1.027 | 8.154 | -2.431 |
L.A.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 55 | 25 | 1,714 | 121 | -79.80864 | 14.117 | 298.15 | 0.492 | 13.699 | -4.084 |
W.G.Y.S | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 63 | 36 | 585 | 469 | -106.46437 | 15.519 | 298.15 | 1.173 | 9.011 | -2.687 |
W.C.C.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 4 | 66 | 37 | 1,563 | 1,250 | -107.98082 | 3.399 | 298.15 | 1.18 | 12.049 | -3.593 |
Y.H.G.S | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N1 | 4 | 56 | 32 | 168 | 107 | -97.14806 | 30.536 | 298.15 | 0.762 | 6.285 | -1.874 |
W.Y.G.Y | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 73 | 42 | 969 | 596 | -121.3687 | 24.742 | 298.15 | 1.227 | 9.641 | -2.874 |
S.C.S.C | O=C1N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 44 | 24 | 361 | 286 | -78.58727 | 7.977 | 298.15 | 0.647 | 7.193 | -2.145 |
Y.F.A.G | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 58 | 32 | 306 | 122 | -94.65968 | 18.24 | 298.15 | 0.358 | 8.941 | -2.666 |
L.C.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 56 | 26 | 2,474 | 531 | -83.0524 | 7.355 | 298.15 | 0.744 | 13.816 | -4.119 |
W.C.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 38 | 1,174 | 639 | -111.97076 | 10.907 | 298.15 | 0.999 | 11.309 | -3.372 |
Y.G.L.T | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 1,247 | 361 | -96.50655 | 23.903 | 298.15 | 0.586 | 11.977 | -3.571 |
Y.L.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 32 | 3,328 | 980 | -98.77271 | 6.71 | 298.15 | 0.632 | 14.367 | -4.284 |
W.G.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 35 | 648 | 365 | -102.40183 | 14.419 | 298.15 | 0.754 | 9.932 | -2.961 |
L.A.S.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 47 | 23 | 647 | 104 | -74.36959 | 27.885 | 298.15 | 0.416 | 10.157 | -3.028 |
T.A.V.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 781 | 107 | -80.78794 | 33.043 | 298.15 | 0.286 | 10.839 | -3.232 |
F.C.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 31 | 1,468 | 415 | -96.57222 | 17.263 | 298.15 | 0.773 | 11.588 | -3.455 |
F.S.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 956 | 251 | -89.25688 | 20.246 | 298.15 | 0.581 | 10.748 | -3.205 |
Y.A.T.G | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 28 | 515 | 161 | -87.00382 | 34.106 | 298.15 | 0.438 | 9.519 | -2.838 |
L.G.L.A | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 4 | 55 | 25 | 1,744 | 218 | -79.80846 | 21.449 | 298.15 | 0.523 | 13.358 | -3.983 |
F.G.L.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 65 | 31 | 2,082 | 379 | -94.69622 | 19.035 | 298.15 | 0.701 | 13.601 | -4.055 |
F.C.C.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 4 | 62 | 34 | 1,692 | 896 | -100.23762 | 3.114 | 298.15 | 0.895 | 12.647 | -3.771 |
F.C.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 1,550 | 635 | -95.66906 | 7.339 | 298.15 | 0.577 | 12.365 | -3.687 |
Y.A.C.G | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 49 | 27 | 525 | 228 | -83.01595 | 13.423 | 298.15 | 0.538 | 9.343 | -2.786 |
W.C.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 840 | 399 | -97.0835 | 16.527 | 298.15 | 0.795 | 10.607 | -3.163 |
H.G.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 54 | 28 | 832 | 296 | -86.86513 | 31.707 | 298.15 | 0.742 | 8.898 | -2.653 |
H.G.S.C | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N1 | 4 | 46 | 26 | 223 | 218 | -81.42596 | 26.321 | 298.15 | 0.637 | 4.788 | -1.428 |
Y.G.Y.C | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 60 | 34 | 933 | 532 | -101.98041 | 5.948 | 298.15 | 0.947 | 10.944 | -3.263 |
W.G.Y.Y | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 73 | 42 | 1,226 | 799 | -121.36718 | 5.907 | 298.15 | 0.803 | 11.062 | -3.298 |
F.H.G.G | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN1 | 4 | 51 | 29 | 41 | 26 | -85.83817 | 67.246 | 298.15 | 0.417 | 3.562 | -1.062 |
L.T.T.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 1,140 | 174 | -84.77379 | 36.175 | 298.15 | 0.488 | 11.577 | -3.452 |
Y.T.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 30 | 694 | 234 | -94.23767 | 27.412 | 298.15 | 0.46 | 9.62 | -2.868 |
L.C.S.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 27 | 1,352 | 305 | -87.11675 | 13.443 | 298.15 | 0.531 | 12.236 | -3.648 |
F.C.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 29 | 651 | 177 | -89.34042 | 13.655 | 298.15 | 0.356 | 10.529 | -3.139 |
F.G.L.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 29 | 1,213 | 366 | -88.43932 | 11.926 | 298.15 | 0.727 | 12.289 | -3.664 |
Y.C.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 30 | 1,763 | 724 | -92.51643 | 4.334 | 298.15 | 0.648 | 12.982 | -3.871 |
T.V.C.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 26 | 1,135 | 286 | -84.84844 | 26.069 | 298.15 | 0.509 | 10.688 | -3.187 |
W.A.Y.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 35 | 704 | 386 | -102.4018 | 14.98 | 298.15 | 0.842 | 10.133 | -3.021 |
H.G.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 52 | 27 | 768 | 749 | -83.86895 | 16.376 | 298.15 | 1.246 | 9.147 | -2.727 |
F.C.C.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 53 | 29 | 868 | 634 | -89.41207 | 5.379 | 298.15 | 0.786 | 9.821 | -2.928 |
T.A.S.C | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 24 | 329 | 92 | -78.51576 | 30.718 | 298.15 | 0.36 | 7.918 | -2.361 |
Y.G.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 36 | 1,930 | 702 | -108.23732 | 10.918 | 298.15 | 0.692 | 12.557 | -3.744 |
Y.T.V.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 58 | 30 | 707 | 193 | -93.34076 | 43.508 | 298.15 | 0.394 | 9.984 | -2.977 |
T.C.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 46 | 24 | 292 | 99 | -78.51584 | 32.039 | 298.15 | 0.34 | 7.764 | -2.315 |
W.A.C.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 52 | 29 | 552 | 363 | -86.6815 | 8.277 | 298.15 | 0.838 | 9.943 | -2.965 |
H.G.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 42 | 24 | 74 | 73 | -74.19746 | 56.356 | 298.15 | 0.574 | 3.065 | -0.914 |
W.Y.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 68 | 37 | 1,311 | 629 | -108.73644 | 13.33 | 298.15 | 0.73 | 11.958 | -3.565 |
W.T.F.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 36 | 546 | 288 | -105.55861 | 21.757 | 298.15 | 0.782 | 9.21 | -2.746 |
Y.C.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 30 | 802 | 297 | -93.41767 | 10.153 | 298.15 | 0.449 | 10.815 | -3.224 |
W.L.C.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 61 | 32 | 2,019 | 1,174 | -96.18177 | 5.29 | 298.15 | 0.906 | 13.24 | -3.947 |
L.C.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 60 | 28 | 2,686 | 866 | -90.28201 | 8.796 | 298.15 | 0.663 | 13.872 | -4.136 |
W.F.A.G | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 61 | 34 | 447 | 233 | -98.32472 | 13.197 | 298.15 | 0.544 | 9.405 | -2.804 |
W.Y.G.W | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 76 | 44 | 880 | 686 | -125.03411 | 18.326 | 298.15 | 1.39 | 9.405 | -2.804 |
L.G.L.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 26 | 2,870 | 673 | -83.05174 | 6.375 | 298.15 | 0.708 | 14.066 | -4.194 |
V.C.S.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 25 | 537 | 208 | -81.67723 | 24.121 | 298.15 | 0.394 | 8.511 | -2.538 |
L.A.C.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 47 | 23 | 847 | 150 | -73.55217 | 14.045 | 298.15 | 0.531 | 11.986 | -3.574 |
Y.C.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 31 | 1,177 | 438 | -96.58105 | 11.946 | 298.15 | 0.629 | 11.266 | -3.359 |
Y.C.S.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 64 | 36 | 1,114 | 775 | -109.21064 | 2.919 | 298.15 | 0.668 | 11.443 | -3.412 |
T.C.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 46 | 24 | 1,033 | 365 | -77.6963 | 9.937 | 298.15 | 0.627 | 10.822 | -3.227 |
H.G.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 45 | 25 | 136 | 66 | -78.18183 | 86.103 | 298.15 | 0.366 | 3.706 | -1.105 |
W.F.Y.G | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 72 | 41 | 921 | 578 | -117.29011 | 10.546 | 298.15 | 1.113 | 10.955 | -3.266 |
L.S.C.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 24 | 683 | 241 | -77.61404 | 11.856 | 298.15 | 0.632 | 10.484 | -3.126 |
Y.G.Y.Y | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 70 | 40 | 1,169 | 606 | -117.70217 | 9.419 | 298.15 | 0.938 | 11.383 | -3.394 |
F.V.C.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 878 | 337 | -92.50367 | 23.945 | 298.15 | 0.507 | 10.166 | -3.031 |
Y.V.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 31 | 1,944 | 488 | -95.60678 | 22.925 | 298.15 | 0.493 | 13.093 | -3.904 |
Y.A.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 29 | 1,268 | 274 | -89.27257 | 9.767 | 298.15 | 0.423 | 12.582 | -3.751 |
L.V.C.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 28 | 1,690 | 325 | -90.28804 | 19.025 | 298.15 | 0.5 | 12.886 | -3.842 |
W.L.C.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](CS)NC1=O | 4 | 68 | 35 | 2,460 | 1,243 | -106.58319 | 6.801 | 298.15 | 0.767 | 13.533 | -4.035 |
Y.C.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 50 | 28 | 795 | 601 | -86.25895 | 2.559 | 298.15 | 0.642 | 10.811 | -3.223 |
W.H.G.C | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N1 | 4 | 59 | 34 | 151 | 150 | -99.99798 | 19.157 | 298.15 | 0.721 | 5.699 | -1.699 |
Y.V.C.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 31 | 1,622 | 698 | -95.76232 | 7.004 | 298.15 | 0.744 | 13.017 | -3.881 |
W.G.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 814 | 574 | -113.30116 | 11.699 | 298.15 | 1.118 | 10.193 | -3.039 |
W.Y.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 39 | 1,392 | 888 | -116.04755 | 4.779 | 298.15 | 0.917 | 12.314 | -3.671 |
F.C.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 690 | 287 | -93.40153 | 21.882 | 298.15 | 0.806 | 9.279 | -2.766 |
W.T.G.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 69 | 39 | 625 | 426 | -113.30011 | 29.662 | 298.15 | 1.364 | 9.167 | -2.733 |
Y.S.A.G | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 49 | 27 | 244 | 114 | -83.83464 | 43.064 | 298.15 | 0.422 | 6.603 | -1.969 |
F.H.G.C | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N1 | 4 | 55 | 31 | 123 | 78 | -92.25379 | 26.908 | 298.15 | 0.613 | 6.038 | -1.8 |
W.T.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 34 | 909 | 449 | -104.3172 | 12.823 | 298.15 | 0.785 | 11.076 | -3.302 |
Y.H.G.C | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N1 | 4 | 56 | 32 | 249 | 150 | -96.33098 | 13.259 | 298.15 | 0.61 | 7.436 | -2.217 |
Y.S.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 59 | 33 | 379 | 202 | -98.7218 | 29.04 | 298.15 | 0.692 | 7.492 | -2.234 |
W.V.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 32 | 950 | 248 | -96.10685 | 31.272 | 298.15 | 0.446 | 11.448 | -3.413 |
W.Y.Y.G | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 73 | 42 | 1,260 | 808 | -121.36762 | 6.814 | 298.15 | 1.194 | 11.521 | -3.435 |
F.G.L.T | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 30 | 1,005 | 216 | -92.42936 | 31.852 | 298.15 | 0.525 | 11.679 | -3.482 |
W.C.V.G | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 58 | 31 | 1,257 | 689 | -93.0155 | 9.548 | 298.15 | 0.709 | 11.409 | -3.402 |
V.V.C.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 54 | 26 | 769 | 143 | -83.95127 | 34.117 | 298.15 | 0.389 | 10.811 | -3.223 |
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