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.t.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 37 | 2,806 | 747 | -110.4859 | 13.44 | 298.15 | 0.728 | 13.244 | -3.949 |
A.V.P.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 51 | 25 | 555 | 99 | -78.87879 | 51.867 | 298.15 | 0.56 | 8.685 | -2.589 |
S.Y.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 33 | 1,136 | 932 | -103.07419 | 5.612 | 298.15 | 0.701 | 9.449 | -2.817 |
T.MeY.MeG.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 72 | 38 | 1,891 | 236 | -115.46633 | 24.248 | 298.15 | 0.291 | 12.727 | -3.795 |
T.MeC.Q.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 62 | 32 | 1,387 | 788 | -103.27605 | 22.49 | 298.15 | 0.823 | 9.587 | -2.858 |
t.L.n.P | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 61 | 30 | 1,799 | 512 | -95.69895 | 20.554 | 298.15 | 0.673 | 11.347 | -3.383 |
T.MeY.N.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 66 | 35 | 518 | 114 | -108.33313 | 48.591 | 298.15 | 0.432 | 8.624 | -2.571 |
Q.P.MeV.F | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 70 | 35 | 2,354 | 508 | -106.51717 | 6.826 | 298.15 | 0.722 | 13.131 | -3.915 |
G.T.Y.W | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 37 | 1,190 | 701 | -109.63455 | 10.591 | 298.15 | 0.815 | 10.387 | -3.097 |
F.V.W.Mef | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 44 | 3,025 | 1,070 | -125.88105 | 27.16 | 298.15 | 0.777 | 13.182 | -3.93 |
G.MeV.T.F | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 4 | 60 | 30 | 600 | 58 | -92.42781 | 83.381 | 298.15 | 0.182 | 10.654 | -3.176 |
T.MeN.Y.MeL | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 74 | 37 | 3,829 | 856 | -115.66415 | 20.859 | 298.15 | 0.496 | 13.264 | -3.955 |
MeI.A.A.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 52 | 24 | 1,141 | 26 | -76.64011 | 81.652 | 298.15 | 0.202 | 12.193 | -3.635 |
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 | 909 | 718 | -125.03366 | 16.167 | 298.15 | 1.31 | 9.388 | -2.799 |
I.L.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 74 | 33 | 6,419 | 1,329 | -105.30332 | 35.119 | 298.15 | 0.642 | 12.747 | -3.8 |
q.G.F.Men | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 61 | 33 | 657 | 296 | -101.34735 | 28.045 | 298.15 | 0.888 | 9.06 | -2.701 |
T.W.n.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 40 | 1,431 | 904 | -118.38878 | 12.248 | 298.15 | 1.037 | 11.208 | -3.342 |
y.y.A.S | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 35 | 757 | 388 | -105.96858 | 12.124 | 298.15 | 0.652 | 9.936 | -2.962 |
P.MeF.MeY.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 37 | 1,784 | 153 | -109.48534 | 17.882 | 298.15 | 0.638 | 13.543 | -4.038 |
W.Q.i.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 67 | 35 | 1,355 | 709 | -105.76561 | 16.287 | 298.15 | 0.617 | 10.04 | -2.993 |
MeS.MeW.C.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1CO | 4 | 73 | 40 | 1,924 | 1,043 | -119.2114 | 11.208 | 298.15 | 0.8 | 11.791 | -3.515 |
F.MeW.L.MeG | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O | 4 | 76 | 39 | 4,280 | 853 | -114.15791 | 5.192 | 298.15 | 0.647 | 15.316 | -4.567 |
MeS.MeF.Y.G | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CO | 4 | 65 | 35 | 2,233 | 700 | -105.0489 | 21.867 | 298.15 | 0.763 | 12.521 | -3.733 |
I.T.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@@H](C)O)NC1=O | 4 | 67 | 34 | 1,809 | 666 | -103.3382 | 26.681 | 298.15 | 0.587 | 12.056 | -3.595 |
c.I.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC(=O)CNC1=O | 4 | 56 | 26 | 1,608 | 292 | -83.05092 | 10.167 | 298.15 | 0.767 | 12.491 | -3.724 |
MeT.W.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 36 | 2,706 | 898 | -110.5697 | 40.329 | 298.15 | 0.486 | 12.652 | -3.772 |
P.MeS.F.S | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CO | 4 | 59 | 31 | 651 | 165 | -95.4836 | 10.912 | 298.15 | 0.442 | 9.444 | -2.816 |
Mew.S.MeG.C | CN1CC(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C1=O | 4 | 59 | 32 | 2,215 | 816 | -97.07866 | 6.43 | 298.15 | 0.835 | 12.618 | -3.762 |
F.L.Y.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 38 | 2,198 | 758 | -114.56189 | 22.118 | 298.15 | 0.617 | 13.05 | -3.891 |
C.Q.q.A | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 29 | 77 | 44 | -92.88586 | 65.139 | 298.15 | 0.397 | 4.366 | -1.302 |
G.W.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 62 | 34 | 223 | 220 | -101.58987 | 9.843 | 298.15 | 0.674 | 6.866 | -2.047 |
F.MeT.MeI.MeT | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 76 | 36 | 2,994 | 272 | -112.31601 | 32.733 | 298.15 | 0.252 | 14.333 | -4.273 |
T.N.I.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 69 | 32 | 3,888 | 1,178 | -103.02989 | 17.095 | 298.15 | 0.408 | 12.907 | -3.848 |
G.C.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 27 | 353 | 349 | -86.54126 | 30.859 | 298.15 | 1.183 | 6.301 | -1.879 |
T.w.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 34 | 2,429 | 726 | -103.34075 | 16.274 | 298.15 | 0.677 | 13.341 | -3.978 |
G.Y.F.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 62 | 34 | 904 | 365 | -101.89153 | 21.322 | 298.15 | 0.795 | 10.304 | -3.072 |
S.S.MeQ.P | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CCC(N)=O | 4 | 56 | 29 | 684 | 360 | -93.41309 | 26.438 | 298.15 | 0.951 | 8.014 | -2.389 |
Mey.Mel.P.Mel | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 82 | 38 | 6,367 | 581 | -116.75672 | 19.202 | 298.15 | 0.674 | 15.126 | -4.51 |
MeC.F.P.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 4 | 62 | 32 | 324 | 99 | -95.92342 | 12.115 | 298.15 | 0.497 | 9.419 | -2.808 |
G.Q.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 49 | 26 | 381 | 237 | -84.93042 | 37.734 | 298.15 | 0.641 | 6.268 | -1.869 |
A.Q.P.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 28 | 47 | 21 | -87.45502 | 30.052 | 298.15 | 0.344 | 5.724 | -1.707 |
l.L.N.Y | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 73 | 36 | 4,047 | 1,703 | -111.60325 | 25.2 | 298.15 | 0.911 | 13.395 | -3.994 |
P.T.s.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC1=O | 4 | 56 | 29 | 468 | 242 | -93.4258 | 29.079 | 298.15 | 0.832 | 7.424 | -2.213 |
A.I.N.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 29 | 3,333 | 625 | -92.63467 | 14.857 | 298.15 | 0.772 | 13.801 | -4.115 |
G.Q.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 64 | 33 | 2,695 | 1,282 | -102.09899 | 15.788 | 298.15 | 0.899 | 12.057 | -3.595 |
MeY.MeI.Mel.MeY | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 92 | 44 | 9,706 | 2,009 | -133.55658 | 3.724 | 298.15 | 0.818 | 16.965 | -5.058 |
A.Mec.s.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 46 | 24 | 987 | 296 | -78.51107 | 22.27 | 298.15 | 0.886 | 10.319 | -3.077 |
L.V.S.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 28 | 1,660 | 314 | -89.19394 | 22.663 | 298.15 | 0.506 | 12.066 | -3.598 |
C.V.G.Q | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 51 | 26 | 320 | 96 | -83.21882 | 88.415 | 298.15 | 0.219 | 5.345 | -1.594 |
Mef.V.A.MeF | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 72 | 36 | 2,351 | 147 | -106.41781 | 56.815 | 298.15 | 0.359 | 13.07 | -3.897 |
MeQ.N.Y.c | CN1C(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 4 | 66 | 36 | 1,261 | 762 | -111.84056 | 18.284 | 298.15 | 0.766 | 9.502 | -2.833 |
Q.A.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 47 | 24 | 769 | 123 | -76.80327 | 52.815 | 298.15 | 0.81 | 10.213 | -3.045 |
MeC.A.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C1=O | 4 | 60 | 30 | 2,736 | 492 | -91.6067 | 32.203 | 298.15 | 0.303 | 13.212 | -3.939 |
L.A.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 4 | 58 | 26 | 3,118 | 167 | -82.97647 | 7.598 | 298.15 | 0.608 | 14.967 | -4.462 |
W.Q.N.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 75 | 42 | 947 | 794 | -123.98233 | 15.78 | 298.15 | 1.106 | 8.752 | -2.609 |
F.P.N.MeA | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 61 | 32 | 530 | 112 | -97.01882 | 62.928 | 298.15 | 0.511 | 8.375 | -2.497 |
S.MeI.Q.MeW | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 77 | 39 | 4,181 | 1,466 | -119.32622 | 15.161 | 298.15 | 0.657 | 12.639 | -3.768 |
Mes.Q.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 30 | 1,555 | 542 | -98.49794 | 41.086 | 298.15 | 0.722 | 10.581 | -3.155 |
s.Men.G.Y | CN1C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]1CC(N)=O | 4 | 56 | 31 | 443 | 194 | -96.66076 | 13.37 | 298.15 | 0.453 | 9.072 | -2.705 |
G.P.L.A | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 529 | 61 | -75.6308 | 12.53 | 298.15 | 0.288 | 10.721 | -3.197 |
Q.Y.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 36 | 467 | 230 | -112.66739 | 24.424 | 298.15 | 0.601 | 8.011 | -2.388 |
Q.MeS.Q.L | CC(C)C[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 | 67 | 33 | 1,528 | 643 | -106.36182 | 52.036 | 298.15 | 0.542 | 9.662 | -2.881 |
V.N.Y.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 34 | 1,218 | 452 | -104.26031 | 24.714 | 298.15 | 0.764 | 9.907 | -2.954 |
N.p.L.f | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 1,543 | 438 | -103.35343 | 10.966 | 298.15 | 0.534 | 11.687 | -3.484 |
L.Q.MeV.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 79 | 39 | 3,121 | 1,244 | -118.43624 | 38.627 | 298.15 | 0.355 | 11.706 | -3.49 |
N.V.F.S | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 32 | 705 | 289 | -98.91991 | 53.305 | 298.15 | 0.62 | 9.068 | -2.704 |
T.T.Mel.T | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 30 | 3,670 | 971 | -98.3387 | 27.24 | 298.15 | 0.449 | 13.42 | -4.001 |
w.F.V.MeQ | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 80 | 42 | 3,855 | 1,683 | -123.82054 | 24.017 | 298.15 | 0.741 | 13.048 | -3.89 |
W.N.P.t | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 36 | 958 | 624 | -108.82528 | 13.575 | 298.15 | 1.142 | 9.977 | -2.975 |
MeF.C.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 40 | 3,709 | 1,702 | -117.40261 | 14.124 | 298.15 | 0.622 | 13.698 | -4.084 |
A.S.S.w | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 31 | 464 | 271 | -94.7324 | 16.251 | 298.15 | 0.674 | 8.051 | -2.401 |
L.V.N.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 29 | 1,862 | 608 | -93.53411 | 24.638 | 298.15 | 0.636 | 12.19 | -3.634 |
P.MeA.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 2,553 | 247 | -100.93297 | 15.428 | 298.15 | 0.745 | 14.084 | -4.199 |
MeV.Mei.MeV.Q | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 4 | 77 | 34 | 3,322 | 320 | -108.46348 | 65.023 | 298.15 | 0.296 | 13.436 | -4.006 |
I.Y.T.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 39 | 4,387 | 1,202 | -117.72471 | 13.019 | 298.15 | 0.552 | 14.386 | -4.289 |
T.MeN.T.p | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 59 | 30 | 496 | 78 | -96.59323 | 46.327 | 298.15 | 0.356 | 9.033 | -2.693 |
MeV.MeL.T.MeQ | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 4 | 75 | 34 | 6,189 | 737 | -109.36168 | 20.573 | 298.15 | 0.613 | 15.09 | -4.499 |
Mew.Mew.A.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N1C | 4 | 86 | 44 | 4,585 | 857 | -128.22894 | 16.504 | 298.15 | 0.442 | 15.05 | -4.487 |
A.C.S.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 24 | 494 | 176 | -78.51364 | 25.049 | 298.15 | 0.494 | 8.77 | -2.615 |
F.P.y.N | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 38 | 1,022 | 560 | -112.8108 | 16.842 | 298.15 | 0.945 | 9.462 | -2.821 |
a.MeI.Men.t | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](C)C(=O)N1C | 4 | 63 | 30 | 1,423 | 188 | -96.69753 | 49.524 | 298.15 | 0.216 | 11.579 | -3.452 |
T.Y.Q.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 1,379 | 916 | -112.66281 | 11.156 | 298.15 | 0.582 | 9.866 | -2.941 |
P.Mew.C.MeW | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 79 | 43 | 3,317 | 1,460 | -124.13313 | 4.574 | 298.15 | 1.012 | 13.884 | -4.14 |
C.S.Mel.Y | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 65 | 33 | 3,497 | 1,844 | -102.91146 | 9.282 | 298.15 | 0.866 | 13.672 | -4.076 |
C.T.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 24 | 902 | 347 | -77.69635 | 6.619 | 298.15 | 0.526 | 10.719 | -3.196 |
L.Mew.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 82 | 40 | 5,061 | 2,942 | -121.59983 | 27.397 | 298.15 | 0.574 | 13.223 | -3.942 |
N.L.MeA.W | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C1=O | 4 | 70 | 36 | 2,959 | 1,366 | -108.93095 | 15.382 | 298.15 | 0.662 | 12.688 | -3.783 |
Mel.w.Mev.p | CC(C)C[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](C(C)C)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 79 | 38 | 5,547 | 614 | -114.09882 | 29.156 | 298.15 | 0.644 | 14.389 | -4.29 |
G.l.I.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)CN(C)C1=O | 4 | 55 | 25 | 2,154 | 144 | -79.80631 | 16.297 | 298.15 | 0.56 | 13.546 | -4.039 |
A.S.S.MeS | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 24 | 654 | 201 | -79.32623 | 44.862 | 298.15 | 0.69 | 8.269 | -2.465 |
Mey.q.I.S | 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](CO)NC1=O | 4 | 71 | 36 | 3,215 | 1,440 | -112.49491 | 21.007 | 298.15 | 0.743 | 12.275 | -3.66 |
T.P.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 29 | 1,601 | 347 | -91.35312 | 10.383 | 298.15 | 0.536 | 11.913 | -3.552 |
G.Q.W.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 36 | 314 | 314 | -109.09732 | 21.239 | 298.15 | 0.787 | 5.717 | -1.704 |
Mev.A.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 67 | 29 | 3,752 | 321 | -92.47502 | 37.333 | 298.15 | 0.463 | 14.044 | -4.187 |
Mec.T.C.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 29 | 454 | 133 | -93.69882 | 54.648 | 298.15 | 0.652 | 7.752 | -2.311 |
C.N.N.Mec | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]1CS | 4 | 53 | 29 | 715 | 403 | -92.9551 | 11.976 | 298.15 | 0.701 | 8.75 | -2.609 |
Q.A.S.T | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 27 | 446 | 206 | -88.09852 | 39.641 | 298.15 | 0.48 | 7.812 | -2.329 |
Mew.MeS.P.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 74 | 37 | 3,508 | 1,030 | -111.82537 | 16.601 | 298.15 | 0.625 | 13.349 | -3.98 |
c.c.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 4 | 63 | 35 | 536 | 523 | -105.92594 | 5.899 | 298.15 | 0.831 | 8.409 | -2.507 |
T.I.T.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 1,164 | 214 | -92.00312 | 40.053 | 298.15 | 0.435 | 11.042 | -3.292 |
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