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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
I.L.W.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 86 | 44 | 2,022 | 1,117 | -128.23922 | 38.141 | 298.15 | 0.483 | 12.26 | -3.655 |
F.L.N.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 73 | 38 | 2,914 | 1,199 | -112.90993 | 5.794 | 298.15 | 0.881 | 13.543 | -4.038 |
Mei.C.MeN.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 69 | 32 | 4,027 | 731 | -102.21238 | 25.841 | 298.15 | 0.532 | 12.12 | -3.613 |
T.MeA.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 28 | 2,048 | 195 | -89.19691 | 30.855 | 298.15 | 0.433 | 12.536 | -3.738 |
s.Y.S.N | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC1=O | 4 | 57 | 32 | 831 | 642 | -100.72571 | 13.527 | 298.15 | 0.857 | 9.02 | -2.689 |
MeN.L.MeN.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 75 | 35 | 1,989 | 152 | -111.79656 | 61.139 | 298.15 | 0.231 | 12.341 | -3.679 |
L.A.A.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 56 | 27 | 2,172 | 376 | -86.30406 | 38.752 | 298.15 | 0.649 | 11.385 | -3.394 |
N.W.F.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 80 | 42 | 3,600 | 1,776 | -123.82043 | 9.909 | 298.15 | 0.739 | 13.462 | -4.014 |
C.p.N.W | NC(=O)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 35 | 938 | 927 | -104.83801 | 6.614 | 298.15 | 1.225 | 9.501 | -2.833 |
MeY.Mef.p.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 80 | 40 | 3,592 | 572 | -118.98567 | 28.17 | 298.15 | 0.59 | 13.519 | -4.031 |
Mei.Mev.Mei.G | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)NCC(=O)N1C | 4 | 70 | 30 | 4,603 | 154 | -95.62565 | 37.584 | 298.15 | 0.372 | 15.205 | -4.533 |
Men.w.S.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 74 | 38 | 3,855 | 1,553 | -116.15877 | 15.617 | 298.15 | 0.658 | 12.648 | -3.771 |
Mev.A.q.Q | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 63 | 31 | 1,073 | 204 | -99.13875 | 52.158 | 298.15 | 0.26 | 10.088 | -3.008 |
G.MeL.q.G | CC(C)C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N1C | 4 | 53 | 26 | 1,332 | 289 | -83.13258 | 33.281 | 298.15 | 0.749 | 10.545 | -3.144 |
F.N.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 67 | 35 | 871 | 293 | -107.69072 | 37.287 | 298.15 | 0.653 | 9.389 | -2.799 |
T.F.W.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 38 | 2,531 | 777 | -111.89114 | 20.092 | 298.15 | 0.644 | 12.618 | -3.762 |
i.C.i.f | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 69 | 33 | 3,690 | 1,312 | -101.10874 | 12.367 | 298.15 | 0.723 | 13.799 | -4.114 |
N.Q.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 36 | 1,032 | 467 | -111.76692 | 37.353 | 298.15 | 0.661 | 9.549 | -2.847 |
P.MeW.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 74 | 37 | 3,435 | 724 | -111.83293 | 17.407 | 298.15 | 0.664 | 13.725 | -4.092 |
V.Mef.P.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 63 | 31 | 1,626 | 115 | -93.68742 | 37.235 | 298.15 | 0.519 | 12.298 | -3.667 |
Mes.Q.MeA.MeF | C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 34 | 2,236 | 250 | -105.24515 | 55.417 | 298.15 | 0.533 | 11.758 | -3.506 |
P.F.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 73 | 37 | 1,941 | 579 | -108.57573 | 31.153 | 298.15 | 0.955 | 11.467 | -3.419 |
Meq.P.Mes.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1CO | 4 | 62 | 31 | 760 | 186 | -97.84408 | 18.61 | 298.15 | 0.425 | 9.131 | -2.723 |
P.S.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 1,550 | 552 | -97.74923 | 32.306 | 298.15 | 0.969 | 10.87 | -3.241 |
MeV.MeV.MeG.Q | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 65 | 30 | 3,800 | 158 | -95.79314 | 83.402 | 298.15 | 0.193 | 12.607 | -3.759 |
p.F.MeA.F | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 67 | 35 | 631 | 82 | -102.24277 | 25.432 | 298.15 | 0.417 | 11.235 | -3.35 |
Q.W.A.Mew | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 78 | 43 | 1,800 | 1,145 | -125.22986 | 14.753 | 298.15 | 0.739 | 10.641 | -3.173 |
Q.A.P.T | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 28 | 725 | 232 | -89.36166 | 37.275 | 298.15 | 0.846 | 9.161 | -2.731 |
P.G.Mey.Q | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 62 | 33 | 975 | 392 | -101.09283 | 12.765 | 298.15 | 0.821 | 10.402 | -3.101 |
T.Y.MeG.T | C[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 31 | 1,863 | 469 | -97.40367 | 18.659 | 298.15 | 0.553 | 12.251 | -3.653 |
N.MeV.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 31 | 2,233 | 169 | -98.97221 | 44.075 | 298.15 | 0.299 | 13.169 | -3.926 |
F.A.C.w | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 36 | 1,251 | 639 | -104.73957 | 5.449 | 298.15 | 0.767 | 11.907 | -3.55 |
T.F.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,272 | 368 | -99.65694 | 36.177 | 298.15 | 0.455 | 11.106 | -3.311 |
N.f.G.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 32 | 446 | 339 | -98.18274 | 22.244 | 298.15 | 0.958 | 7.574 | -2.258 |
W.P.Meq.f | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1CCC(N)=O | 4 | 78 | 42 | 2,236 | 1,159 | -122.81681 | 6.929 | 298.15 | 0.99 | 12.181 | -3.632 |
q.T.Q.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 32 | 741 | 314 | -104.09926 | 60.826 | 298.15 | 0.69 | 7.665 | -2.285 |
A.W.MeQ.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 35 | 1,704 | 849 | -106.66135 | 29.332 | 298.15 | 1.269 | 11.055 | -3.296 |
F.Met.MeL.a | CC(C)C[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 4 | 69 | 33 | 4,448 | 499 | -101.92664 | 15.219 | 298.15 | 0.471 | 14.923 | -4.449 |
Mey.G.Q.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 62 | 34 | 516 | 253 | -105.42857 | 42.104 | 298.15 | 0.556 | 7.142 | -2.129 |
Q.A.F.N | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 33 | 432 | 196 | -101.35534 | 53.688 | 298.15 | 0.612 | 6.846 | -2.041 |
F.I.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 60 | 30 | 968 | 287 | -90.51646 | 12.437 | 298.15 | 0.496 | 11.31 | -3.372 |
L.L.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 31 | 6,119 | 861 | -98.81027 | 9.248 | 298.15 | 0.693 | 15.335 | -4.572 |
C.I.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 28 | 1,909 | 793 | -89.46327 | 9.934 | 298.15 | 0.857 | 13.199 | -3.935 |
T.A.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 34 | 1,645 | 468 | -103.33958 | 15.641 | 298.15 | 0.599 | 12.752 | -3.802 |
A.G.N.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 51 | 28 | 272 | 99 | -85.35463 | 34.737 | 298.15 | 0.657 | 7.86 | -2.343 |
MeQ.s.I.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 67 | 33 | 1,750 | 285 | -106.35981 | 26.836 | 298.15 | 0.253 | 11.754 | -3.504 |
F.W.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 38 | 1,044 | 441 | -111.89031 | 20.055 | 298.15 | 0.554 | 10.785 | -3.216 |
S.c.A.F | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 52 | 28 | 625 | 246 | -86.17179 | 17.383 | 298.15 | 0.713 | 9.427 | -2.811 |
L.S.C.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,380 | 620 | -86.1055 | 13.613 | 298.15 | 0.89 | 11.305 | -3.371 |
t.L.A.W | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 67 | 34 | 2,619 | 946 | -103.34077 | 19.773 | 298.15 | 0.736 | 13.013 | -3.88 |
MeN.MeT.Q.p | C[C@@H](O)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 65 | 33 | 2,234 | 571 | -105.34877 | 21.937 | 298.15 | 0.614 | 11.619 | -3.464 |
V.C.c.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 33 | 1,901 | 1,177 | -99.43134 | 5.259 | 298.15 | 0.899 | 12.995 | -3.875 |
W.w.p.c | O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CS)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 73 | 41 | 872 | 861 | -117.80703 | 11.663 | 298.15 | 1.306 | 8.647 | -2.578 |
G.MeA.P.Y | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 4 | 55 | 29 | 251 | 62 | -88.25991 | 31.838 | 298.15 | 0.475 | 9.372 | -2.794 |
V.c.L.MeT | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 63 | 29 | 3,417 | 657 | -93.45765 | 15.651 | 298.15 | 0.633 | 13.533 | -4.035 |
T.MeW.Mew.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 90 | 46 | 3,501 | 621 | -135.46465 | 40.043 | 298.15 | 0.218 | 14.004 | -4.175 |
C.S.MeY.q | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 63 | 34 | 923 | 453 | -106.24689 | 23.701 | 298.15 | 0.92 | 8.696 | -2.593 |
F.T.V.MeT | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 67 | 33 | 1,545 | 228 | -102.83121 | 75.316 | 298.15 | 0.291 | 11.358 | -3.386 |
Q.P.MeT.Y | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 69 | 36 | 991 | 278 | -111.49284 | 27.658 | 298.15 | 0.433 | 9.746 | -2.906 |
Men.MeT.MeW.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 77 | 39 | 4,623 | 856 | -119.32714 | 35.316 | 298.15 | 0.865 | 13.226 | -3.943 |
A.S.MeQ.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 51 | 26 | 1,220 | 224 | -84.0307 | 63.738 | 298.15 | 0.53 | 8.986 | -2.679 |
f.Mev.Met.MeA | CC(C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 69 | 33 | 3,001 | 139 | -101.91938 | 30.97 | 298.15 | 0.402 | 14.593 | -4.351 |
F.Mes.S.Mef | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1CO | 4 | 68 | 36 | 1,975 | 342 | -108.20898 | 24.241 | 298.15 | 0.551 | 11.206 | -3.341 |
T.Y.W.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 44 | 1,407 | 702 | -127.69177 | 15.795 | 298.15 | 0.931 | 11.549 | -3.443 |
I.I.P.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 71 | 31 | 4,257 | 1,603 | -97.79669 | 51.065 | 298.15 | 0.555 | 12.742 | -3.799 |
s.N.Mei.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 66 | 31 | 2,857 | 813 | -99.86607 | 33.006 | 298.15 | 0.465 | 12.226 | -3.645 |
V.MeA.Mes.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 57 | 28 | 1,488 | 106 | -90.36426 | 30.003 | 298.15 | 0.305 | 12.016 | -3.583 |
P.Q.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 33 | 866 | 391 | -101.09086 | 17.055 | 298.15 | 0.909 | 9.756 | -2.909 |
N.Mew.t.T | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 37 | 968 | 205 | -113.90001 | 57.51 | 298.15 | 0.417 | 9.045 | -2.697 |
A.Q.T.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 63 | 30 | 2,419 | 592 | -96.70401 | 40.697 | 298.15 | 0.512 | 12.65 | -3.771 |
Mei.F.S.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 73 | 37 | 3,127 | 918 | -110.47685 | 17.92 | 298.15 | 0.374 | 13.312 | -3.969 |
Y.Meq.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 40 | 3,025 | 1,459 | -121.05441 | 10.023 | 298.15 | 0.576 | 12.125 | -3.615 |
F.S.c.MeQ | CN1C(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCC(N)=O | 4 | 62 | 33 | 2,014 | 1,077 | -102.16223 | 14.563 | 298.15 | 1.201 | 11.414 | -3.403 |
L.a.G.c | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@@H](C)NC1=O | 4 | 47 | 23 | 837 | 91 | -73.55578 | 11.621 | 298.15 | 0.621 | 12.205 | -3.639 |
MeY.t.L.W | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 42 | 5,228 | 2,570 | -125.46778 | 8.983 | 298.15 | 0.871 | 14.819 | -4.418 |
Q.MeQ.C.Mey | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 72 | 38 | 2,092 | 838 | -118.17786 | 13.23 | 298.15 | 0.42 | 10.806 | -3.222 |
w.t.MeA.N | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 4 | 65 | 35 | 1,093 | 378 | -106.66729 | 60.475 | 298.15 | 0.419 | 8.948 | -2.668 |
Mec.n.Men.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1CS | 4 | 59 | 32 | 616 | 215 | -102.53951 | 12.37 | 298.15 | 0.575 | 10.445 | -3.114 |
F.P.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 33 | 1,420 | 285 | -100.91942 | 40.82 | 298.15 | 0.512 | 10.918 | -3.255 |
Mei.MeN.Met.N | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 70 | 34 | 3,602 | 511 | -109.52378 | 16.973 | 298.15 | 0.455 | 13.868 | -4.135 |
P.N.G.G | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC1=O | 4 | 42 | 23 | 16 | 16 | -72.62359 | 79.179 | 298.15 | 0.295 | 1.453 | -0.433 |
I.a.P.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O | 4 | 57 | 27 | 939 | 101 | -86.03573 | 31.246 | 298.15 | 0.491 | 11.424 | -3.406 |
L.A.W.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 60 | 31 | 1,133 | 420 | -92.93791 | 19.241 | 298.15 | 0.668 | 11.904 | -3.549 |
S.A.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 913 | 212 | -80.78124 | 20.643 | 298.15 | 0.548 | 11.284 | -3.364 |
Y.P.MeQ.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CCC(N)=O | 4 | 69 | 36 | 1,187 | 466 | -109.58942 | 5.742 | 298.15 | 0.925 | 11.529 | -3.437 |
Mei.MeT.I.N | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 72 | 33 | 3,911 | 526 | -106.19772 | 68.632 | 298.15 | 0.315 | 12.514 | -3.731 |
N.S.q.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 31 | 886 | 426 | -100.02768 | 36.309 | 298.15 | 0.695 | 8.703 | -2.595 |
Mel.L.V.T | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 71 | 31 | 5,118 | 1,182 | -99.70823 | 18.042 | 298.15 | 0.57 | 14.566 | -4.343 |
T.N.S.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 50 | 27 | 292 | 174 | -88.99319 | 61.234 | 298.15 | 0.713 | 5.546 | -1.654 |
W.s.MeC.G | CN1C(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]1CS | 4 | 56 | 31 | 1,205 | 771 | -93.90834 | 6.704 | 298.15 | 1.158 | 10.627 | -3.168 |
Q.Y.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 73 | 36 | 4,189 | 1,740 | -111.60193 | 0.695 | 298.15 | 1.044 | 13.376 | -3.988 |
N.s.N.MeN | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 4 | 56 | 31 | 549 | 318 | -100.18863 | 26.309 | 298.15 | 0.917 | 7.908 | -2.358 |
V.a.y.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 32 | 1,735 | 320 | -98.7748 | 25.941 | 298.15 | 0.47 | 12.179 | -3.631 |
f.s.Mec.W | CN1C(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CS | 4 | 69 | 38 | 2,815 | 1,606 | -111.96747 | 14.172 | 298.15 | 1.275 | 11.714 | -3.492 |
Y.P.Mev.N | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 68 | 35 | 1,884 | 395 | -107.42562 | 12.937 | 298.15 | 0.602 | 12.692 | -3.784 |
I.W.A.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 41 | 2,231 | 1,162 | -118.73698 | 16.275 | 298.15 | 0.81 | 12.864 | -3.835 |
Meq.P.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 32 | 1,629 | 259 | -100.11706 | 16.332 | 298.15 | 0.605 | 11.852 | -3.534 |
Q.P.C.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 4 | 61 | 30 | 2,833 | 664 | -94.87313 | 23.486 | 298.15 | 1.078 | 12.232 | -3.647 |
MeS.Y.P.s | CN1C(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO | 4 | 60 | 32 | 910 | 378 | -99.55466 | 24.196 | 298.15 | 0.836 | 9.18 | -2.737 |
C.P.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 61 | 30 | 803 | 349 | -94.87956 | 42.219 | 298.15 | 0.679 | 8.352 | -2.49 |
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