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.MeC.MeV.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 66 | 30 | 5,024 | 750 | -95.79188 | 42.252 | 298.15 | 0.573 | 13.868 | -4.135 |
T.MeY.Q.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 62 | 33 | 910 | 312 | -102.99844 | 27.342 | 298.15 | 0.277 | 9.235 | -2.753 |
MeY.P.P.MeA | C[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 65 | 33 | 1,041 | 123 | -99.91465 | 16.735 | 298.15 | 0.493 | 12.21 | -3.64 |
L.V.T.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](C(C)C)NC1=O | 4 | 68 | 30 | 2,636 | 462 | -96.54413 | 34.057 | 298.15 | 0.429 | 13.778 | -4.108 |
Mel.T.n.Mec | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N1C | 4 | 64 | 31 | 2,628 | 339 | -99.94418 | 44.51 | 298.15 | 0.431 | 12.489 | -3.724 |
L.W.F.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 42 | 3,222 | 1,864 | -123.82218 | 37.987 | 298.15 | 0.839 | 10.241 | -3.053 |
I.L.s.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 30 | 2,264 | 797 | -96.69988 | 25.857 | 298.15 | 0.648 | 12.131 | -3.617 |
MeV.Mei.L.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 4 | 79 | 33 | 6,701 | 860 | -105.13927 | 27.326 | 298.15 | 0.435 | 15.414 | -4.596 |
Mes.MeL.Mes.MeL | CC(C)C[C@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 72 | 32 | 5,800 | 400 | -103.75968 | 17.989 | 298.15 | 0.442 | 14.811 | -4.416 |
t.G.I.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 867 | 198 | -81.60038 | 47.799 | 298.15 | 0.581 | 9.963 | -2.97 |
A.c.Mec.V | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 51 | 25 | 2,389 | 421 | -79.96398 | 13.823 | 298.15 | 0.591 | 12.732 | -3.796 |
Q.Mef.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 460 | 92 | -105.33994 | 33.614 | 298.15 | 0.434 | 9.25 | -2.758 |
S.I.c.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CS)NC1=O | 4 | 48 | 24 | 675 | 225 | -77.61391 | 11.332 | 298.15 | 0.628 | 10.297 | -3.07 |
W.I.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 76 | 38 | 3,539 | 1,665 | -115.26628 | 30.899 | 298.15 | 0.716 | 12.616 | -3.762 |
t.Mes.t.c | C[C@H](O)[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CS)NC1=O | 4 | 53 | 27 | 930 | 172 | -88.91403 | 26.376 | 298.15 | 0.689 | 10.907 | -3.252 |
Mei.S.MeF.a | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N1C | 4 | 66 | 32 | 1,345 | 142 | -98.75655 | 49.634 | 298.15 | 0.47 | 12.448 | -3.711 |
F.A.C.P | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 55 | 29 | 409 | 130 | -87.43352 | 33.381 | 298.15 | 0.895 | 8.738 | -2.605 |
C.MeQ.Q.P | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 4 | 62 | 32 | 769 | 454 | -101.37366 | 20.291 | 298.15 | 0.91 | 8.402 | -2.505 |
MeS.W.Meq.a | C[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C1=O | 4 | 68 | 36 | 2,703 | 1,184 | -109.82312 | 28.235 | 298.15 | 0.652 | 10.835 | -3.23 |
Y.I.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 69 | 33 | 3,535 | 764 | -101.93878 | 10.41 | 298.15 | 0.422 | 14.264 | -4.253 |
I.I.Mel.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 77 | 34 | 5,943 | 1,984 | -108.46928 | 34.082 | 298.15 | 0.457 | 13.484 | -4.02 |
P.P.W.P | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]12 | 4 | 66 | 35 | 79 | 78 | -102.57507 | 10.41 | 298.15 | 0.509 | 6.203 | -1.849 |
I.Q.P.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 799 | 342 | -101.29457 | 39.134 | 298.15 | 0.644 | 8.388 | -2.501 |
MeC.G.T.Mew | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 62 | 33 | 2,862 | 1,009 | -100.24322 | 9.815 | 298.15 | 0.717 | 13.485 | -4.021 |
G.C.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 32 | 1,786 | 1,018 | -96.18353 | 19.425 | 298.15 | 1.323 | 11.82 | -3.524 |
S.A.Men.Q | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 55 | 29 | 902 | 376 | -93.69293 | 22.945 | 298.15 | 0.681 | 9.57 | -2.853 |
c.S.f.f | O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N[C@H]1CO | 4 | 62 | 34 | 931 | 485 | -101.05849 | 7.238 | 298.15 | 0.622 | 10.05 | -2.996 |
A.C.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 41 | 21 | 537 | 67 | -67.21985 | 19.225 | 298.15 | 0.335 | 10.945 | -3.263 |
C.S.S.MeQ | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCC(N)=O | 4 | 53 | 28 | 851 | 484 | -91.33787 | 16.964 | 298.15 | 0.79 | 8.356 | -2.491 |
I.S.P.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 66 | 30 | 3,906 | 777 | -95.5283 | 9.589 | 298.15 | 0.642 | 14.084 | -4.199 |
W.S.W.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 80 | 46 | 1,335 | 1,135 | -132.26283 | 5.971 | 298.15 | 1.205 | 11.011 | -3.283 |
I.F.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 1,349 | 495 | -95.66855 | 17.238 | 298.15 | 0.696 | 11.453 | -3.415 |
Y.Q.MeL.Q | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 77 | 39 | 1,037 | 432 | -121.26805 | 36.756 | 298.15 | 0.585 | 10.772 | -3.212 |
S.T.L.W | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 1,637 | 793 | -107.40128 | 25.713 | 298.15 | 1.02 | 11.358 | -3.386 |
F.V.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 71 | 33 | 3,404 | 333 | -101.03294 | 29.768 | 298.15 | 0.53 | 14.516 | -4.328 |
T.I.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 54 | 26 | 1,157 | 224 | -84.77225 | 35.685 | 298.15 | 0.498 | 11.446 | -3.413 |
C.w.P.w | O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 73 | 41 | 1,229 | 1,205 | -117.80886 | 1.761 | 298.15 | 1.119 | 11.778 | -3.512 |
C.T.F.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 32 | 962 | 490 | -99.00097 | 22.672 | 298.15 | 0.779 | 9.118 | -2.719 |
Q.N.i.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 1,119 | 650 | -108.79723 | 25.878 | 298.15 | 0.655 | 9.246 | -2.757 |
y.G.F.C | O=C1CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 59 | 33 | 739 | 434 | -97.90315 | 6.696 | 298.15 | 0.589 | 10.099 | -3.011 |
q.MeY.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 65 | 35 | 1,282 | 523 | -108.59603 | 54.78 | 298.15 | 0.267 | 8.113 | -2.419 |
MeV.MeC.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 4 | 72 | 34 | 2,904 | 348 | -104.27256 | 60.227 | 298.15 | 0.413 | 12.069 | -3.599 |
n.w.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 71 | 37 | 2,067 | 1,109 | -111.09209 | 30.202 | 298.15 | 1.064 | 10.308 | -3.073 |
C.P.A.S | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 24 | 328 | 137 | -76.60563 | 33.439 | 298.15 | 0.763 | 6.916 | -2.062 |
c.MeA.Mec.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 57 | 27 | 3,947 | 1,232 | -86.29465 | 4.236 | 298.15 | 0.576 | 14.437 | -4.304 |
T.W.A.S | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 32 | 974 | 513 | -97.9001 | 18.272 | 298.15 | 0.886 | 10.478 | -3.124 |
MeY.n.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 78 | 42 | 3,193 | 1,507 | -124.73247 | 27.194 | 298.15 | 0.723 | 11.946 | -3.562 |
C.Q.V.MeA | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C1=O | 4 | 57 | 28 | 1,545 | 350 | -89.54997 | 66.318 | 298.15 | 0.339 | 9.685 | -2.887 |
L.W.Mey.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 44 | 3,477 | 2,120 | -131.06617 | 24.441 | 298.15 | 0.672 | 11.933 | -3.558 |
I.P.T.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 1,546 | 385 | -89.27621 | 30.201 | 298.15 | 0.809 | 10.716 | -3.195 |
MeA.S.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 31 | 1,871 | 386 | -95.59023 | 34.749 | 298.15 | 0.312 | 12.105 | -3.609 |
L.F.P.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 38 | 2,895 | 972 | -112.65293 | 24.578 | 298.15 | 0.994 | 12.343 | -3.68 |
w.L.N.Men | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 74 | 39 | 2,730 | 1,105 | -118.59155 | 17.273 | 298.15 | 0.905 | 12.749 | -3.801 |
Men.P.C.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 4 | 63 | 34 | 1,869 | 932 | -104.33419 | 10.306 | 298.15 | 1.024 | 11.508 | -3.431 |
Mei.MeG.P.P | CC[C@@H](C)[C@@H]1C(=O)N(C)CC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 60 | 28 | 787 | 19 | -87.29254 | 29.838 | 298.15 | 0.165 | 11.423 | -3.406 |
P.Met.y.y | C[C@H](O)[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 73 | 39 | 2,946 | 942 | -117.62516 | 4.331 | 298.15 | 0.733 | 13.935 | -4.155 |
P.S.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 28 | 1,914 | 457 | -89.19601 | 39.657 | 298.15 | 0.64 | 11.74 | -3.5 |
W.G.V.W | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 39 | 827 | 478 | -112.40447 | 52.176 | 298.15 | 0.879 | 8.601 | -2.564 |
I.A.W.a | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 63 | 32 | 1,744 | 420 | -96.10823 | 24.028 | 298.15 | 0.637 | 12.528 | -3.735 |
Mes.L.T.N | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 1,636 | 402 | -97.60005 | 31.777 | 298.15 | 0.393 | 10.653 | -3.176 |
G.N.C.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 26 | 328 | 325 | -83.37265 | 22.682 | 298.15 | 1.024 | 6.381 | -1.903 |
G.a.N.t | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)CNC1=O | 4 | 45 | 24 | 450 | 92 | -77.70247 | 40.455 | 298.15 | 0.75 | 8.677 | -2.587 |
T.F.MeN.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 31 | 616 | 151 | -95.75584 | 50.712 | 298.15 | 0.477 | 8.688 | -2.59 |
G.Mew.Y.W | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 79 | 45 | 1,430 | 708 | -128.19949 | 6.116 | 298.15 | 0.956 | 11.511 | -3.432 |
F.N.S.G | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 52 | 29 | 425 | 310 | -89.41456 | 17.272 | 298.15 | 0.876 | 7.802 | -2.326 |
Mel.F.C.G | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 4 | 60 | 30 | 2,384 | 753 | -91.60443 | 22.18 | 298.15 | 0.515 | 12.046 | -3.591 |
L.T.P.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 30 | 3,858 | 1,275 | -95.53281 | 19.845 | 298.15 | 0.906 | 13.559 | -4.043 |
T.MeF.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 34 | 3,259 | 471 | -105.99645 | 37.901 | 298.15 | 0.46 | 13.024 | -3.883 |
S.MeQ.F.MeF | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCC(N)=O | 4 | 74 | 39 | 4,295 | 919 | -116.97268 | 14.995 | 298.15 | 0.752 | 12.761 | -3.805 |
Mec.MeY.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 78 | 40 | 6,438 | 2,499 | -120.97852 | 14.621 | 298.15 | 0.697 | 14.252 | -4.249 |
S.S.y.C | O=C1N[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 54 | 30 | 669 | 492 | -94.31011 | 11.5 | 298.15 | 0.851 | 8.448 | -2.519 |
Y.G.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 33 | 2,306 | 995 | -102.10106 | 18.008 | 298.15 | 0.917 | 11.24 | -3.351 |
MeI.Y.q.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 74 | 38 | 3,191 | 1,066 | -118.09754 | 38.656 | 298.15 | 0.802 | 12.262 | -3.656 |
MeC.Mey.F.MeG | CN1CC(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C1=O | 4 | 68 | 36 | 2,435 | 459 | -107.40586 | 24.39 | 298.15 | 0.45 | 12.441 | -3.709 |
G.N.q.N | NC(=O)CC[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 29 | 151 | 151 | -92.96249 | 21.769 | 298.15 | 0.561 | 4.911 | -1.464 |
A.V.C.MeA | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 50 | 24 | 1,532 | 130 | -76.72018 | 32.164 | 298.15 | 0.32 | 12.005 | -3.579 |
Meq.A.MeA.W | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C1=O | 4 | 67 | 35 | 3,095 | 761 | -105.76445 | 23.526 | 298.15 | 0.619 | 13.145 | -3.919 |
N.G.L.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 47 | 24 | 479 | 143 | -76.79941 | 17.962 | 298.15 | 0.703 | 10.131 | -3.021 |
N.S.W.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 39 | 1,046 | 863 | -115.21541 | 18.718 | 298.15 | 1.371 | 9.3 | -2.773 |
N.w.G.A | C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 31 | 334 | 207 | -93.09873 | 41.883 | 298.15 | 0.945 | 7.077 | -2.11 |
T.L.MeV.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 59 | 27 | 1,635 | 130 | -87.03894 | 53.098 | 298.15 | 0.326 | 13.083 | -3.901 |
P.W.C.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 69 | 38 | 752 | 558 | -110.06465 | 17.818 | 298.15 | 1.215 | 8.877 | -2.647 |
A.y.T.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 38 | 1,816 | 782 | -112.8042 | 14.565 | 298.15 | 0.684 | 12.041 | -3.59 |
P.Y.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 72 | 38 | 2,188 | 783 | -113.56308 | 8.092 | 298.15 | 0.874 | 12.685 | -3.782 |
F.MeA.n.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 66 | 33 | 2,948 | 181 | -101.18774 | 51.428 | 298.15 | 0.428 | 13.589 | -4.052 |
MeV.c.W.p | CC(C)[C@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 68 | 35 | 2,488 | 836 | -104.6742 | 5.927 | 298.15 | 0.749 | 13.365 | -3.985 |
MeY.MeY.q.P | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 79 | 42 | 1,478 | 453 | -126.39206 | 26.707 | 298.15 | 0.76 | 11.217 | -3.344 |
MeS.G.y.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]1CO | 4 | 62 | 34 | 780 | 249 | -101.88693 | 20.901 | 298.15 | 0.51 | 9.184 | -2.738 |
P.I.Q.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 29 | 618 | 138 | -91.62767 | 26.488 | 298.15 | 0.432 | 10.562 | -3.149 |
W.V.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 33 | 2,060 | 770 | -99.27094 | 15.806 | 298.15 | 0.639 | 12.865 | -3.836 |
C.V.C.P | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 52 | 26 | 1,091 | 363 | -82.12702 | 20.605 | 298.15 | 0.839 | 10.316 | -3.076 |
Q.n.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 30 | 1,053 | 432 | -95.97093 | 40.95 | 298.15 | 0.398 | 9.246 | -2.757 |
P.P.L.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 58 | 28 | 1,324 | 481 | -87.36641 | 8.22 | 298.15 | 0.588 | 11.056 | -3.296 |
S.F.MeI.MeT | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 70 | 34 | 2,584 | 500 | -105.98303 | 28.092 | 298.15 | 0.794 | 12.605 | -3.758 |
T.p.T.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 65 | 33 | 1,597 | 234 | -101.82234 | 45.255 | 298.15 | 0.546 | 11.291 | -3.366 |
N.Y.S.N | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 34 | 528 | 429 | -106.32429 | 16.836 | 298.15 | 0.786 | 7.55 | -2.251 |
Mev.G.Men.Q | CC(C)[C@@H]1C(=O)NCC(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 60 | 30 | 1,460 | 181 | -95.96305 | 35.311 | 298.15 | 0.344 | 11.219 | -3.345 |
A.I.A.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC1=O | 4 | 66 | 33 | 2,875 | 545 | -99.26944 | 12.139 | 298.15 | 0.337 | 13.988 | -4.171 |
I.S.Mew.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 2,240 | 1,145 | -107.39331 | 11.844 | 298.15 | 0.496 | 11.748 | -3.503 |
MeF.T.Met.MeF | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 77 | 39 | 4,323 | 450 | -117.70991 | 52.453 | 298.15 | 0.475 | 14.186 | -4.23 |
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