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.G.A.T | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 27 | 211 | 49 | -82.92928 | 67.378 | 298.15 | 0.304 | 7.54 | -2.248 |
V.G.V.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 46 | 22 | 396 | 11 | -70.30983 | 78.404 | 298.15 | 0.345 | 9.448 | -2.817 |
T.V.G.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 48 | 24 | 430 | 74 | -78.43743 | 68.721 | 298.15 | 0.485 | 8.511 | -2.538 |
F.A.L.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 56 | 28 | 896 | 170 | -85.19529 | 26.03 | 298.15 | 0.454 | 11.84 | -3.53 |
F.T.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 29 | 476 | 140 | -90.16057 | 45.697 | 298.15 | 0.478 | 8.899 | -2.653 |
H.G.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 55 | 28 | 872 | 655 | -87.0405 | 36.781 | 298.15 | 1.069 | 8.324 | -2.482 |
T.V.C.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 48 | 24 | 694 | 146 | -77.61846 | 35.99 | 298.15 | 0.497 | 10.089 | -3.008 |
L.V.G.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 53 | 25 | 1,078 | 174 | -80.70405 | 29.713 | 298.15 | 0.454 | 11.309 | -3.372 |
F.G.A.C | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 48 | 26 | 258 | 95 | -78.93935 | 21.888 | 298.15 | 0.565 | 8.47 | -2.525 |
S.G.A.C | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 39 | 21 | 219 | 102 | -68.11275 | 24.007 | 298.15 | 0.439 | 6.489 | -1.935 |
W.G.V.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 31 | 915 | 433 | -93.01757 | 29.452 | 298.15 | 0.988 | 9.872 | -2.943 |
Y.T.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 30 | 452 | 174 | -94.23746 | 37.959 | 298.15 | 0.287 | 8.127 | -2.423 |
T.C.V.G | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 48 | 24 | 1,282 | 281 | -77.61726 | 13.528 | 298.15 | 0.521 | 11.223 | -3.346 |
F.G.T.C | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 28 | 902 | 355 | -86.17026 | 14.153 | 298.15 | 0.782 | 10.064 | -3 |
Y.G.V.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 51 | 27 | 254 | 49 | -82.93919 | 42.71 | 298.15 | 0.4 | 8.948 | -2.668 |
T.G.V.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 53 | 25 | 992 | 47 | -80.70907 | 74.479 | 298.15 | 0.306 | 10.776 | -3.213 |
F.V.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 29 | 755 | 87 | -88.36445 | 51.349 | 298.15 | 0.213 | 10.834 | -3.23 |
F.A.V.G | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 53 | 27 | 531 | 75 | -82.02973 | 58.813 | 298.15 | 0.282 | 9.688 | -2.888 |
V.G.V.S | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 24 | 576 | 58 | -77.53963 | 73.688 | 298.15 | 0.316 | 9.585 | -2.858 |
L.A.G.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 1,113 | 117 | -77.54013 | 21.35 | 298.15 | 0.467 | 11.807 | -3.52 |
V.S.G.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 45 | 23 | 327 | 73 | -75.2659 | 73.903 | 298.15 | 0.381 | 6.245 | -1.862 |
H.H.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 55 | 31 | 179 | 77 | -93.8491 | 32.304 | 298.15 | 0.408 | 5.795 | -1.728 |
Y.C.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 49 | 27 | 468 | 257 | -83.01645 | 12.269 | 298.15 | 0.381 | 9.007 | -2.685 |
F.A.G.S | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 48 | 26 | 296 | 105 | -79.75638 | 40.84 | 298.15 | 0.502 | 7.02 | -2.093 |
T.G.T.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 49 | 25 | 606 | 138 | -82.50523 | 54.485 | 298.15 | 0.63 | 8.943 | -2.666 |
Y.G.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 32 | 384 | 128 | -94.65938 | 31.678 | 298.15 | 0.52 | 8.923 | -2.66 |
V.C.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 50 | 24 | 628 | 49 | -76.7215 | 38.431 | 298.15 | 0.378 | 10.639 | -3.172 |
F.G.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 48 | 26 | 194 | 65 | -79.75645 | 51.502 | 298.15 | 0.53 | 6.655 | -1.984 |
V.S.C.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 45 | 23 | 457 | 128 | -74.44826 | 24.648 | 298.15 | 0.484 | 8.769 | -2.615 |
T.A.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 47 | 23 | 397 | 26 | -74.37631 | 83.057 | 298.15 | 0.221 | 9.516 | -2.837 |
Y.V.G.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 64 | 34 | 1,092 | 347 | -100.99411 | 15.937 | 298.15 | 0.586 | 11.24 | -3.351 |
T.G.T.S | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 24 | 511 | 167 | -79.33378 | 52.249 | 298.15 | 0.579 | 7.595 | -2.264 |
W.Y.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 37 | 1,074 | 607 | -109.6362 | 39.837 | 298.15 | 1.115 | 9.122 | -2.72 |
W.S.G.S | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N1 | 4 | 53 | 30 | 368 | 357 | -91.56083 | 15.498 | 298.15 | 0.862 | 6.595 | -1.966 |
L.G.T.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 59 | 27 | 2,469 | 498 | -87.04004 | 13.112 | 298.15 | 0.573 | 13.284 | -3.961 |
S.G.S.C | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N1 | 4 | 40 | 22 | 225 | 204 | -72.17392 | 24.326 | 298.15 | 0.568 | 4.714 | -1.406 |
F.G.A.G | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 44 | 24 | 38 | 10 | -72.52776 | 57.842 | 298.15 | 0.275 | 5.569 | -1.66 |
W.G.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 55 | 30 | 613 | 287 | -90.66977 | 31.56 | 298.15 | 0.693 | 8.975 | -2.676 |
Y.G.A.T | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 28 | 263 | 87 | -87.00646 | 29.381 | 298.15 | 0.368 | 8.429 | -2.513 |
S.G.A.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 38 | 20 | 145 | 22 | -64.86971 | 81.996 | 298.15 | 0.33 | 5.865 | -1.749 |
Y.L.G.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 63 | 31 | 1,894 | 408 | -95.60726 | 9.419 | 298.15 | 0.501 | 12.99 | -3.873 |
T.V.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 53 | 25 | 755 | 53 | -80.71099 | 74.199 | 298.15 | 0.304 | 10.523 | -3.137 |
W.G.T.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 36 | 808 | 436 | -105.55743 | 17.422 | 298.15 | 0.816 | 9.766 | -2.912 |
F.C.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 54 | 28 | 741 | 188 | -85.2739 | 18.377 | 298.15 | 0.452 | 10.507 | -3.133 |
Y.G.S.F | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N1 | 4 | 59 | 33 | 502 | 279 | -98.72156 | 24.088 | 298.15 | 0.943 | 8.74 | -2.606 |
V.G.S.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 45 | 23 | 213 | 58 | -75.26598 | 67.417 | 298.15 | 0.513 | 6.867 | -2.048 |
C.G.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 39 | 21 | 235 | 110 | -68.11339 | 32.204 | 298.15 | 0.605 | 6.463 | -1.927 |
L.G.V.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 58 | 26 | 1,348 | 81 | -82.97769 | 48.805 | 298.15 | 0.364 | 12.568 | -3.747 |
L.T.G.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 25 | 611 | 147 | -81.60171 | 35.7 | 298.15 | 0.451 | 9.95 | -2.967 |
V.C.G.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 44 | 22 | 385 | 44 | -70.38698 | 29.917 | 298.15 | 0.315 | 9.682 | -2.887 |
F.G.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 33 | 410 | 137 | -97.81618 | 41.81 | 298.15 | 0.498 | 8.336 | -2.485 |
Y.H.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 35 | 1,355 | 1,173 | -106.00608 | 24.701 | 298.15 | 1.09 | 8.602 | -2.565 |
T.S.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 48 | 24 | 410 | 73 | -78.43724 | 76.324 | 298.15 | 0.359 | 8.212 | -2.448 |
F.C.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 49 | 27 | 409 | 272 | -82.99939 | 11.191 | 298.15 | 0.634 | 7.852 | -2.341 |
W.G.S.C | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N1 | 4 | 53 | 30 | 377 | 361 | -90.74361 | 15.344 | 298.15 | 1.019 | 7.14 | -2.129 |
Y.G.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 30 | 885 | 218 | -93.33902 | 30.684 | 298.15 | 0.388 | 10.336 | -3.082 |
L.T.G.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 50 | 24 | 1,407 | 109 | -77.5401 | 28.756 | 298.15 | 0.383 | 11.922 | -3.554 |
F.T.C.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 52 | 28 | 405 | 174 | -86.17236 | 17.71 | 298.15 | 0.53 | 8.774 | -2.616 |
Y.G.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 30 | 1,774 | 656 | -92.51702 | 6.279 | 298.15 | 0.88 | 12.814 | -3.82 |
W.G.A.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 51 | 28 | 336 | 131 | -83.43795 | 21.546 | 298.15 | 0.546 | 9.245 | -2.756 |
A.G.A.G | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 34 | 18 | 9 | 1 | -57.64111 | 100 | 298.15 | 0 | 4.366 | -1.302 |
Y.G.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 29 | 988 | 225 | -89.27341 | 15.608 | 298.15 | 0.576 | 11.76 | -3.506 |
F.G.V.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 50 | 26 | 180 | 26 | -78.86215 | 50.551 | 298.15 | 0.378 | 8.249 | -2.459 |
Y.F.G.F | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 68 | 38 | 825 | 342 | -109.5472 | 11.991 | 298.15 | 0.757 | 10.306 | -3.073 |
H.L.H.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 60 | 32 | 728 | 282 | -96.93138 | 22.239 | 298.15 | 0.401 | 8.695 | -2.592 |
L.G.S.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 44 | 22 | 318 | 65 | -71.20197 | 28.598 | 298.15 | 0.524 | 8.608 | -2.566 |
W.H.G.H | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 65 | 38 | 278 | 276 | -110.06224 | 13.149 | 298.15 | 0.681 | 6.315 | -1.883 |
L.G.V.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 61 | 27 | 2,312 | 254 | -86.14314 | 35.459 | 298.15 | 0.479 | 13.139 | -3.917 |
L.C.G.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 1,526 | 423 | -80.78425 | 18.486 | 298.15 | 0.738 | 11.969 | -3.569 |
F.V.C.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 54 | 28 | 604 | 155 | -85.2737 | 15.951 | 298.15 | 0.389 | 10.454 | -3.117 |
W.L.G.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 61 | 32 | 1,410 | 769 | -96.99904 | 12.151 | 298.15 | 0.811 | 11.268 | -3.36 |
Y.G.S.S | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N1 | 4 | 50 | 28 | 289 | 208 | -87.89559 | 26.781 | 298.15 | 0.795 | 6.658 | -1.985 |
Y.T.G.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 53 | 29 | 338 | 179 | -91.06612 | 34.83 | 298.15 | 0.346 | 6.451 | -1.923 |
F.A.S.G | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 48 | 26 | 192 | 60 | -79.75633 | 42.56 | 298.15 | 0.487 | 6.887 | -2.053 |
Y.T.G.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 53 | 29 | 1,047 | 501 | -90.24758 | 8.155 | 298.15 | 0.592 | 10.52 | -3.136 |
F.G.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 31 | 265 | 85 | -90.58234 | 38.014 | 298.15 | 0.428 | 8.287 | -2.471 |
W.G.A.Y | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 35 | 491 | 251 | -102.40317 | 16.229 | 298.15 | 0.687 | 9.472 | -2.824 |
T.T.G.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 46 | 24 | 385 | 98 | -79.33485 | 73.106 | 298.15 | 0.525 | 6.745 | -2.011 |
W.F.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 36 | 986 | 521 | -105.55703 | 18.032 | 298.15 | 0.892 | 9.952 | -2.967 |
F.L.A.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 851 | 150 | -85.19549 | 19.946 | 298.15 | 0.359 | 11.779 | -3.512 |
W.L.G.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 64 | 33 | 2,429 | 1,063 | -100.16948 | 11.035 | 298.15 | 0.761 | 12.555 | -3.743 |
T.S.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 42 | 22 | 183 | 35 | -72.10308 | 84.295 | 298.15 | 0.315 | 5.762 | -1.718 |
F.F.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 31 | 261 | 74 | -90.5832 | 41.395 | 298.15 | 0.586 | 8.651 | -2.579 |
Y.G.A.G | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 45 | 25 | 60 | 16 | -76.6048 | 42.134 | 298.15 | 0.344 | 6.727 | -2.006 |
H.G.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 58 | 31 | 112 | 56 | -97.35165 | 59.099 | 298.15 | 0.228 | 5.371 | -1.601 |
W.G.A.F | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 34 | 393 | 199 | -98.32607 | 24.998 | 298.15 | 0.806 | 9.014 | -2.688 |
H.G.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 61 | 30 | 1,025 | 616 | -93.37512 | 52.644 | 298.15 | 0.764 | 8.409 | -2.507 |
Y.G.A.S | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 27 | 301 | 122 | -83.83508 | 39.766 | 298.15 | 0.457 | 6.923 | -2.064 |
H.A.H.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 51 | 29 | 171 | 105 | -87.43129 | 55.075 | 298.15 | 0.615 | 5.428 | -1.618 |
F.G.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 652 | 117 | -89.26192 | 57.959 | 298.15 | 0.386 | 10.185 | -3.037 |
F.V.A.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 53 | 27 | 408 | 48 | -82.02999 | 51.892 | 298.15 | 0.137 | 9.61 | -2.865 |
F.T.A.G | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 51 | 27 | 290 | 65 | -82.929 | 58.497 | 298.15 | 0.27 | 7.712 | -2.299 |
S.G.A.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 35 | 19 | 27 | 9 | -61.70211 | 85.819 | 298.15 | 0.27 | 3.391 | -1.011 |
Y.C.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 53 | 29 | 1,109 | 561 | -90.24825 | 9.35 | 298.15 | 0.852 | 10.32 | -3.077 |
F.S.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 49 | 27 | 309 | 210 | -83.00078 | 16.576 | 298.15 | 0.617 | 7.016 | -2.092 |
H.G.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 31 | 1,604 | 1,101 | -96.54145 | 48.268 | 298.15 | 0.796 | 9.622 | -2.869 |
W.T.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 477 | 237 | -97.90273 | 25.466 | 298.15 | 0.648 | 9.252 | -2.758 |
Y.A.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 54 | 28 | 677 | 112 | -86.10714 | 36.02 | 298.15 | 0.261 | 10.229 | -3.05 |
W.A.G.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 61 | 34 | 560 | 297 | -98.32467 | 11.74 | 298.15 | 0.648 | 9.983 | -2.977 |
T.A.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 41 | 21 | 144 | 11 | -68.04217 | 98.476 | 298.15 | 0.042 | 6.719 | -2.003 |
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