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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
s.MeS.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 33 | 2,321 | 1,062 | -103.72872 | 15.47 | 298.15 | 0.686 | 11.749 | -3.503 |
F.L.t.Mes | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 67 | 33 | 3,330 | 865 | -102.82203 | 20.378 | 298.15 | 0.598 | 13.6 | -4.055 |
F.MeS.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 2,105 | 896 | -115.05514 | 26.953 | 298.15 | 0.47 | 11.865 | -3.537 |
C.V.T.s | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 26 | 1,204 | 337 | -84.85036 | 23.722 | 298.15 | 0.593 | 10.356 | -3.088 |
MeC.Q.c.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 61 | 30 | 3,422 | 1,614 | -95.96336 | 8.152 | 298.15 | 0.714 | 12.31 | -3.67 |
S.Q.T.p | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C1=O | 4 | 56 | 29 | 729 | 457 | -93.42507 | 25.045 | 298.15 | 0.755 | 7.464 | -2.225 |
a.Y.Y.a | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 4 | 62 | 34 | 1,017 | 381 | -101.90584 | 16.438 | 298.15 | 0.81 | 11.398 | -3.398 |
q.C.c.s | NC(=O)CC[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 27 | 836 | 809 | -87.35834 | 10.283 | 298.15 | 1.045 | 8.021 | -2.392 |
MeS.f.F.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 4 | 73 | 37 | 3,539 | 875 | -110.48119 | 18.774 | 298.15 | 0.666 | 13.2 | -3.935 |
P.t.F.q | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 34 | 1,108 | 426 | -104.25428 | 27.794 | 298.15 | 0.802 | 8.79 | -2.621 |
I.MeL.Mef.Men | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 81 | 38 | 5,121 | 317 | -117.02147 | 39.325 | 298.15 | 0.431 | 14.313 | -4.267 |
f.C.A.F | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 33 | 877 | 303 | -96.99718 | 12.71 | 298.15 | 0.718 | 11.437 | -3.41 |
s.MeG.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H](CO)NC1=O | 4 | 51 | 27 | 250 | 38 | -82.92795 | 74.396 | 298.15 | 0.406 | 7.681 | -2.29 |
G.Y.G.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 52 | 29 | 376 | 252 | -89.43142 | 10.883 | 298.15 | 0.881 | 8.737 | -2.605 |
V.F.S.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 1,269 | 223 | -96.49274 | 31.97 | 298.15 | 0.677 | 10.756 | -3.207 |
A.T.A.W | 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 | 58 | 31 | 555 | 153 | -93.8392 | 33.356 | 298.15 | 0.502 | 10.407 | -3.103 |
A.G.F.p | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 51 | 27 | 97 | 30 | -81.02211 | 27.897 | 298.15 | 0.193 | 6.743 | -2.011 |
T.C.Y.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 31 | 1,354 | 756 | -96.66197 | 12.018 | 298.15 | 0.982 | 10.254 | -3.057 |
MeW.MeS.T.w | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 43 | 2,702 | 1,180 | -126.86277 | 12.883 | 298.15 | 0.566 | 12.359 | -3.685 |
P.F.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 34 | 517 | 200 | -104.25366 | 25.675 | 298.15 | 0.671 | 8.511 | -2.538 |
T.MeN.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 32 | 501 | 89 | -98.92501 | 87.313 | 298.15 | 0.232 | 8.162 | -2.433 |
S.MeN.S.MeC | CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]1CS | 4 | 53 | 28 | 699 | 202 | -91.3367 | 40.171 | 298.15 | 0.704 | 8.537 | -2.545 |
V.Men.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 32 | 1,773 | 377 | -102.29659 | 42.799 | 298.15 | 0.419 | 11.784 | -3.514 |
F.V.P.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 1,504 | 337 | -97.75309 | 17.786 | 298.15 | 0.562 | 12.063 | -3.597 |
V.V.G.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 53 | 26 | 690 | 104 | -83.13724 | 77.336 | 298.15 | 0.373 | 9.449 | -2.817 |
T.C.A.MeA | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C1=O | 4 | 48 | 24 | 1,486 | 180 | -77.61704 | 21.881 | 298.15 | 0.247 | 11.451 | -3.414 |
Mel.MeA.MeT.q | CC(C)C[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 69 | 32 | 4,978 | 924 | -103.02923 | 9.453 | 298.15 | 0.529 | 14.384 | -4.289 |
P.Mey.C.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 63 | 33 | 1,056 | 475 | -99.99528 | 3.767 | 298.15 | 0.674 | 12.333 | -3.677 |
A.P.Mew.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 70 | 35 | 3,060 | 687 | -104.59393 | 3.985 | 298.15 | 0.54 | 14.885 | -4.438 |
N.G.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 32 | 844 | 436 | -98.93388 | 27.607 | 298.15 | 0.464 | 8.878 | -2.647 |
f.Meq.Mef.MeW | CN1C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 90 | 48 | 4,071 | 1,518 | -138.69955 | 15.605 | 298.15 | 0.862 | 14.421 | -4.3 |
MeL.A.P.MeQ | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 66 | 31 | 3,185 | 251 | -97.96147 | 9.913 | 298.15 | 0.481 | 14.632 | -4.363 |
Q.L.W.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 38 | 430 | 201 | -114.26571 | 51.426 | 298.15 | 0.525 | 7.445 | -2.22 |
G.P.Men.G | CN1C(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@H]1CC(N)=O | 4 | 45 | 24 | 43 | 16 | -75.79169 | 39.308 | 298.15 | 0.495 | 5.696 | -1.698 |
T.V.Mew.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 67 | 34 | 3,010 | 538 | -103.33917 | 22.067 | 298.15 | 0.365 | 13.181 | -3.93 |
w.Mes.N.Y | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CO | 4 | 73 | 41 | 1,800 | 1,074 | -122.4598 | 16.353 | 298.15 | 1.045 | 10.659 | -3.178 |
Y.S.G.Y | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 60 | 34 | 727 | 401 | -102.79845 | 11.66 | 298.15 | 0.821 | 9.202 | -2.744 |
i.S.MeI.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CO)NC1=O | 4 | 68 | 30 | 3,223 | 396 | -96.53892 | 42.468 | 298.15 | 0.566 | 12.4 | -3.697 |
P.Q.A.MeG | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O | 4 | 51 | 26 | 522 | 113 | -82.12639 | 23.828 | 298.15 | 0.793 | 9.875 | -2.944 |
S.Y.MeW.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 75 | 40 | 2,466 | 981 | -119.13314 | 12.413 | 298.15 | 0.602 | 12.39 | -3.694 |
P.F.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 72 | 39 | 1,273 | 604 | -114.05117 | 5.636 | 298.15 | 0.896 | 10.899 | -3.25 |
Mec.T.Mei.Mew | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 77 | 38 | 6,708 | 1,753 | -116.07666 | 17.125 | 298.15 | 0.721 | 14.855 | -4.429 |
L.Q.T.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 1,379 | 648 | -97.59968 | 28.691 | 298.15 | 0.515 | 10.044 | -2.995 |
C.G.Men.Y | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CC(N)=O | 4 | 56 | 31 | 1,067 | 488 | -95.84362 | 20.164 | 298.15 | 0.883 | 9.337 | -2.784 |
Mey.Q.Mey.Y | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 86 | 47 | 4,018 | 1,343 | -140.03675 | 10.832 | 298.15 | 0.886 | 12.482 | -3.721 |
F.W.MeG.MeG | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC1=O | 4 | 64 | 35 | 754 | 213 | -101.49323 | 43.807 | 298.15 | 0.849 | 10.223 | -3.048 |
V.S.l.C | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 27 | 1,572 | 388 | -87.11924 | 10.653 | 298.15 | 0.596 | 12.296 | -3.666 |
Y.Mef.A.W | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 43 | 2,814 | 952 | -123.62479 | 35.514 | 298.15 | 0.931 | 11.996 | -3.577 |
s.L.MeG.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)CN(C)C1=O | 4 | 51 | 25 | 858 | 164 | -81.59978 | 32.987 | 298.15 | 0.519 | 10.339 | -3.083 |
s.L.W.N | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 1,780 | 1,164 | -109.82943 | 10.937 | 298.15 | 0.728 | 11.197 | -3.339 |
Mes.Meq.Mes.c | CN1C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CS)NC(=O)[C@H]1CO | 4 | 59 | 30 | 801 | 212 | -97.67224 | 47.172 | 298.15 | 0.511 | 9.679 | -2.886 |
I.MeY.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 67 | 34 | 3,331 | 928 | -105.26304 | 3.951 | 298.15 | 0.495 | 13.448 | -4.01 |
Q.P.Mel.MeL | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 75 | 34 | 5,649 | 1,038 | -107.46272 | 20.372 | 298.15 | 0.704 | 14.48 | -4.317 |
I.S.Q.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 649 | 373 | -94.42818 | 23.84 | 298.15 | 0.435 | 8.671 | -2.585 |
S.A.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 28 | 1,433 | 465 | -90.36498 | 55.043 | 298.15 | 0.703 | 9.282 | -2.767 |
Meq.C.Meq.S | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1CCC(N)=O | 4 | 62 | 32 | 478 | 150 | -103.27872 | 89.608 | 298.15 | 0.264 | 5.468 | -1.63 |
MeG.V.T.Met | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 27 | 1,966 | 116 | -87.94134 | 37.842 | 298.15 | 0.585 | 12.681 | -3.781 |
V.L.F.Q | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 35 | 2,563 | 721 | -107.52649 | 36.651 | 298.15 | 0.382 | 11.711 | -3.492 |
Mel.c.i.c | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 63 | 29 | 3,632 | 1,296 | -92.63057 | 23.569 | 298.15 | 0.679 | 12.788 | -3.813 |
MeN.MeF.f.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 71 | 38 | 1,315 | 224 | -112.99037 | 36.566 | 298.15 | 0.633 | 11.12 | -3.315 |
MeS.W.C.Mey | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 73 | 40 | 3,706 | 2,041 | -119.20708 | 3.793 | 298.15 | 0.78 | 14.049 | -4.189 |
W.Q.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 79 | 39 | 4,507 | 2,341 | -118.43354 | 31.953 | 298.15 | 0.758 | 12.32 | -3.673 |
P.MeF.A.C | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 607 | 90 | -90.6037 | 27.229 | 298.15 | 0.651 | 10.507 | -3.133 |
P.F.P.G | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@@H]12 | 4 | 55 | 29 | 68 | 45 | -86.34476 | 43.633 | 298.15 | 0.768 | 5.598 | -1.669 |
p.Q.Q.Met | C[C@H](O)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 65 | 33 | 889 | 324 | -105.36 | 29.649 | 298.15 | 0.465 | 8.339 | -2.486 |
G.t.W.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 | 1,266 | 531 | -97.90516 | 18.559 | 298.15 | 0.85 | 10.562 | -3.149 |
S.Mey.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 63 | 34 | 1,963 | 779 | -107.06043 | 14.887 | 298.15 | 0.593 | 11.605 | -3.46 |
Q.C.P.Meq | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 62 | 32 | 937 | 526 | -101.37173 | 29.437 | 298.15 | 0.939 | 7.761 | -2.314 |
S.Q.l.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 31 | 3,051 | 1,481 | -99.86777 | 25.644 | 298.15 | 0.588 | 12.096 | -3.606 |
A.P.Mes.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 57 | 27 | 1,515 | 180 | -86.02724 | 14.15 | 298.15 | 0.345 | 12.263 | -3.656 |
T.I.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 31 | 3,299 | 791 | -99.70789 | 35.308 | 298.15 | 0.445 | 13.673 | -4.077 |
T.MeL.Y.P | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 71 | 35 | 3,131 | 681 | -108.16476 | 24.347 | 298.15 | 0.617 | 13.07 | -3.897 |
Q.Meq.A.Meq | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 67 | 34 | 1,050 | 279 | -108.7991 | 50.302 | 298.15 | 0.371 | 9.155 | -2.73 |
MeN.L.P.y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 36 | 1,870 | 328 | -110.59276 | 21.191 | 298.15 | 0.75 | 12.214 | -3.642 |
V.MeV.y.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 34 | 3,866 | 681 | -105.10596 | 46.236 | 298.15 | 0.2 | 13.14 | -3.918 |
C.Men.Men.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 1,326 | 247 | -99.20993 | 20.638 | 298.15 | 0.442 | 11.892 | -3.545 |
I.Mey.F.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 85 | 41 | 5,337 | 732 | -123.16244 | 19.562 | 298.15 | 0.486 | 15.246 | -4.545 |
F.y.V.t | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 71 | 37 | 2,449 | 522 | -111.40019 | 15.602 | 298.15 | 0.466 | 12.853 | -3.832 |
i.q.C.Meq | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 67 | 33 | 2,239 | 897 | -105.5451 | 39.347 | 298.15 | 0.632 | 9.82 | -2.928 |
W.W.S.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 79 | 45 | 727 | 590 | -128.18749 | 35.55 | 298.15 | 1.289 | 7.747 | -2.31 |
MeA.A.L.MeA | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 55 | 25 | 2,369 | 53 | -79.80102 | 48.249 | 298.15 | 0.444 | 13.545 | -4.039 |
F.S.I.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 74 | 38 | 3,512 | 1,095 | -114.55555 | 18.358 | 298.15 | 0.615 | 13.02 | -3.882 |
N.MeN.MeA.S | C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 55 | 29 | 688 | 132 | -93.69044 | 28.614 | 298.15 | 0.314 | 9.674 | -2.884 |
MeG.Mef.MeL.l | CC(C)C[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CN(C)C1=O | 4 | 74 | 34 | 5,885 | 405 | -104.19322 | 24.386 | 298.15 | 0.565 | 15.948 | -4.755 |
W.A.Q.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 34 | 479 | 323 | -102.68182 | 39.832 | 298.15 | 0.743 | 6.502 | -1.938 |
G.Y.Mel.F | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 70 | 36 | 3,003 | 772 | -107.32597 | 14.707 | 298.15 | 0.568 | 13.971 | -4.165 |
G.T.C.Men | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 49 | 26 | 1,223 | 483 | -84.10748 | 20.771 | 298.15 | 0.874 | 10.416 | -3.106 |
Mev.MeF.A.S | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 63 | 31 | 2,322 | 170 | -95.58696 | 33.279 | 298.15 | 0.255 | 12.922 | -3.853 |
S.W.MeA.MeA | C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 61 | 32 | 1,558 | 287 | -96.99757 | 42.318 | 298.15 | 0.337 | 11.355 | -3.386 |
N.S.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 1,325 | 704 | -91.2589 | 16.214 | 298.15 | 0.798 | 10.149 | -3.026 |
F.N.T.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O | 4 | 61 | 32 | 1,050 | 218 | -98.923 | 74.441 | 298.15 | 0.262 | 9.271 | -2.764 |
Y.T.n.n | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 63 | 35 | 1,266 | 703 | -109.49601 | 17.619 | 298.15 | 1.016 | 9.609 | -2.865 |
a.a.MeS.F | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](C)NC1=O | 4 | 54 | 28 | 676 | 38 | -86.09291 | 22.744 | 298.15 | 0.349 | 11.922 | -3.554 |
Q.I.MeY.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 84 | 43 | 4,422 | 1,796 | -130.55852 | 7.528 | 298.15 | 0.88 | 13.937 | -4.155 |
G.P.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 42 | 23 | 36 | 36 | -72.62349 | 48.395 | 298.15 | 0.695 | 3.772 | -1.125 |
T.Q.Q.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 29 | 664 | 392 | -93.69578 | 28.21 | 298.15 | 1.021 | 8.119 | -2.421 |
Met.C.P.N | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 56 | 29 | 1,072 | 401 | -92.60605 | 18.189 | 298.15 | 0.641 | 9.9 | -2.952 |
Men.MeC.a.MeC | C[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 55 | 28 | 2,412 | 243 | -89.62389 | 33.069 | 298.15 | 0.477 | 11.72 | -3.494 |
G.C.F.MeQ | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCC(N)=O | 4 | 58 | 31 | 751 | 339 | -94.92999 | 34.045 | 298.15 | 0.841 | 8.518 | -2.54 |
Mei.C.C.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1C | 4 | 54 | 26 | 2,948 | 805 | -83.12734 | 6.184 | 298.15 | 0.656 | 13.677 | -4.078 |
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