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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
N.Met.MeY.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 77 | 38 | 5,458 | 1,137 | -118.83088 | 21.827 | 298.15 | 0.643 | 14.302 | -4.264 |
W.p.s.A | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 465 | 279 | -95.99297 | 23.328 | 298.15 | 0.954 | 8.271 | -2.466 |
C.T.F.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 33 | 917 | 453 | -102.17061 | 33.93 | 298.15 | 0.811 | 8.424 | -2.512 |
W.I.F.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 2,421 | 1,171 | -114.23993 | 10.452 | 298.15 | 0.953 | 13.305 | -3.967 |
W.A.MeQ.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 78 | 43 | 2,303 | 1,182 | -125.23144 | 11.144 | 298.15 | 0.967 | 11.965 | -3.567 |
MeF.I.L.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 81 | 39 | 5,203 | 1,273 | -115.91588 | 13.607 | 298.15 | 0.563 | 14.527 | -4.331 |
G.V.MeF.Y | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 67 | 35 | 1,795 | 350 | -104.16055 | 16.871 | 298.15 | 0.395 | 12.545 | -3.74 |
I.Mef.S.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 70 | 35 | 4,327 | 709 | -108.41511 | 26.702 | 298.15 | 0.413 | 13.378 | -3.989 |
V.I.Y.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 36 | 3,596 | 999 | -111.60274 | 26.272 | 298.15 | 0.572 | 11.741 | -3.501 |
l.V.V.P | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 29 | 2,131 | 192 | -91.46487 | 24.05 | 298.15 | 0.575 | 13.358 | -3.983 |
T.l.S.Y | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 33 | 2,019 | 672 | -103.73714 | 18.519 | 298.15 | 0.533 | 12.137 | -3.619 |
W.Y.MeL.T | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 81 | 42 | 4,158 | 1,922 | -125.46994 | 31.526 | 298.15 | 0.803 | 12.359 | -3.685 |
c.N.Y.MeV | CC(C)[C@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 65 | 34 | 2,573 | 1,046 | -105.34439 | 17.585 | 298.15 | 0.588 | 12.036 | -3.589 |
L.T.A.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 29 | 3,426 | 885 | -93.53712 | 43.832 | 298.15 | 0.909 | 12.105 | -3.609 |
I.I.W.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 81 | 38 | 5,575 | 1,928 | -115.10512 | 28.097 | 298.15 | 0.811 | 14.517 | -4.328 |
G.N.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 56 | 27 | 1,267 | 236 | -86.30178 | 38.324 | 298.15 | 0.413 | 10.664 | -3.179 |
i.Y.C.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 1,999 | 899 | -99.74715 | 7.15 | 298.15 | 0.666 | 12.714 | -3.791 |
I.L.T.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)[C@H](CC(C)C)NC1=O | 4 | 66 | 30 | 3,011 | 490 | -97.44089 | 25.076 | 298.15 | 0.709 | 13.467 | -4.015 |
Y.T.Mel.T | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 71 | 35 | 4,711 | 1,722 | -110.07001 | 11.616 | 298.15 | 0.571 | 14.536 | -4.334 |
W.P.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 1,584 | 936 | -124.06298 | 21.398 | 298.15 | 0.908 | 10.468 | -3.121 |
MeT.A.MeT.Met | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 61 | 29 | 2,504 | 238 | -95.164 | 49.531 | 298.15 | 0.242 | 13.93 | -4.153 |
S.A.G.P | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 42 | 22 | 52 | 18 | -70.19439 | 80.726 | 298.15 | 0.215 | 3.329 | -0.992 |
w.Q.Mew.w | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 92 | 52 | 872 | 516 | -147.85982 | 8.9 | 298.15 | 0.777 | 9.592 | -2.86 |
P.C.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 50 | 26 | 1,256 | 700 | -83.02379 | 19.313 | 298.15 | 1.178 | 9.398 | -2.802 |
p.G.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]2CCCN2C1=O | 4 | 42 | 22 | 124 | 47 | -70.19386 | 56.526 | 298.15 | 0.23 | 4.085 | -1.218 |
I.Q.C.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 31 | 452 | 209 | -99.21068 | 54.48 | 298.15 | 0.482 | 7.186 | -2.142 |
N.F.G.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 30 | 122 | 65 | -90.68199 | 43.439 | 298.15 | 0.688 | 5.339 | -1.592 |
L.P.Q.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 775 | 360 | -101.28776 | 20.464 | 298.15 | 0.681 | 9.798 | -2.921 |
P.P.L.F | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 33 | 1,532 | 395 | -99.00779 | 21.898 | 298.15 | 1.055 | 11.929 | -3.557 |
P.V.MeN.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 64 | 32 | 1,077 | 259 | -101.2923 | 24.621 | 298.15 | 0.383 | 10.295 | -3.069 |
Q.G.Q.Y | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 34 | 461 | 358 | -105.43167 | 32.511 | 298.15 | 0.913 | 6.668 | -1.988 |
G.Mes.Q.S | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CO | 4 | 49 | 26 | 548 | 292 | -84.92479 | 31.478 | 298.15 | 0.768 | 7.053 | -2.103 |
MeG.Y.MeG.MeG | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N(C)CC1=O | 4 | 51 | 27 | 282 | 33 | -82.94468 | 48.321 | 298.15 | 0.366 | 9.427 | -2.811 |
W.G.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 34 | 835 | 566 | -103.50055 | 26.088 | 298.15 | 1.111 | 8.577 | -2.557 |
G.Men.Mey.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC1=O | 4 | 64 | 33 | 2,122 | 330 | -102.09696 | 43.12 | 298.15 | 0.53 | 12.315 | -3.672 |
W.Y.P.P | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 73 | 40 | 891 | 668 | -116.21575 | 6.695 | 298.15 | 1.078 | 10.363 | -3.09 |
F.V.Mes.y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 71 | 37 | 3,560 | 801 | -111.39097 | 16.533 | 298.15 | 0.558 | 13.82 | -4.12 |
Y.V.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 80 | 41 | 2,477 | 1,077 | -121.40598 | 27.196 | 298.15 | 0.737 | 12.733 | -3.796 |
l.T.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 68 | 30 | 2,711 | 523 | -96.54493 | 35.545 | 298.15 | 0.424 | 13.538 | -4.036 |
A.Mel.Mel.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 76 | 32 | 7,501 | 418 | -101.96981 | 37.519 | 298.15 | 0.62 | 15.852 | -4.726 |
W.W.S.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 80 | 46 | 946 | 789 | -132.26472 | 24.142 | 298.15 | 1.309 | 8.585 | -2.56 |
y.w.Mec.P | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 4 | 73 | 40 | 2,165 | 1,261 | -117.30406 | 5.66 | 298.15 | 1.338 | 12.372 | -3.689 |
Mew.S.Mew.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 87 | 45 | 2,896 | 494 | -132.29182 | 45.134 | 298.15 | 0.345 | 12.505 | -3.729 |
Q.n.Mec.MeW | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CS | 4 | 72 | 39 | 984 | 503 | -118.67307 | 17.866 | 298.15 | 0.629 | 9.896 | -2.95 |
a.Mel.q.a | CC(C)C[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N1C | 4 | 59 | 28 | 3,131 | 412 | -89.46818 | 32.803 | 298.15 | 0.699 | 12.995 | -3.875 |
V.l.n.MeL | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 71 | 32 | 5,178 | 1,521 | -102.13297 | 27.612 | 298.15 | 0.435 | 14.186 | -4.23 |
N.MeG.MeG.P | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N(C)CC1=O | 4 | 48 | 25 | 77 | 12 | -78.96511 | 71.845 | 298.15 | 0.289 | 5.993 | -1.787 |
A.Q.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 29 | 3,191 | 629 | -92.63842 | 45.7 | 298.15 | 0.49 | 11.662 | -3.477 |
w.Mef.Mef.N | CN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 84 | 46 | 1,468 | 521 | -132.37133 | 21.841 | 298.15 | 0.601 | 11.503 | -3.43 |
l.Q.Q.c | CC(C)C[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 1,416 | 857 | -102.37947 | 30.559 | 298.15 | 0.854 | 9.581 | -2.857 |
Mey.P.c.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 68 | 34 | 3,269 | 792 | -104.17818 | 13.589 | 298.15 | 0.775 | 12.941 | -3.858 |
Mei.q.Mev.F | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 78 | 37 | 3,996 | 1,015 | -113.854 | 26.96 | 298.15 | 0.497 | 13.282 | -3.96 |
L.Y.T.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 32 | 1,709 | 444 | -99.67462 | 28.18 | 298.15 | 0.485 | 12.947 | -3.86 |
A.C.y.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 61 | 31 | 2,335 | 720 | -95.68746 | 5.961 | 298.15 | 0.751 | 13.859 | -4.132 |
C.C.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 29 | 1,371 | 606 | -92.79569 | 13.122 | 298.15 | 0.59 | 10.141 | -3.024 |
A.L.P.C | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 26 | 1,343 | 303 | -82.04565 | 16.665 | 298.15 | 0.732 | 10.771 | -3.211 |
I.N.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 77 | 41 | 2,382 | 1,156 | -120.65163 | 3.546 | 298.15 | 0.774 | 12.421 | -3.703 |
V.MeS.w.Men | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C1=O | 4 | 71 | 37 | 3,998 | 965 | -113.00063 | 19.739 | 298.15 | 0.57 | 13.328 | -3.974 |
P.Y.F.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 79 | 44 | 985 | 611 | -125.78551 | 33.361 | 298.15 | 0.903 | 7.959 | -2.373 |
W.c.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 62 | 35 | 524 | 387 | -101.57212 | 7.765 | 298.15 | 1.072 | 10.046 | -2.995 |
MeF.G.G.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)[C@@H]1Cc1ccccc1 | 4 | 58 | 32 | 386 | 161 | -94.65564 | 22.295 | 298.15 | 0.531 | 8.627 | -2.572 |
F.S.Y.W | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 76 | 43 | 1,167 | 786 | -124.52032 | 9.568 | 298.15 | 1.088 | 10.487 | -3.127 |
Q.P.P.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 29 | 167 | 165 | -90.69951 | 13.653 | 298.15 | 0.918 | 7.033 | -2.097 |
F.V.F.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 33 | 475 | 89 | -96.91738 | 41.357 | 298.15 | 0.34 | 10.007 | -2.984 |
Y.N.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 33 | 1,782 | 517 | -102.10267 | 30.07 | 298.15 | 0.864 | 10.789 | -3.217 |
N.P.G.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 26 | 37 | 36 | -81.12191 | 32.21 | 298.15 | 0.346 | 3.41 | -1.017 |
S.L.Y.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 2,288 | 950 | -99.74632 | 4.16 | 298.15 | 0.77 | 13.471 | -4.016 |
V.T.L.a | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O | 4 | 59 | 27 | 1,645 | 149 | -87.04753 | 33.003 | 298.15 | 0.383 | 13.152 | -3.921 |
MeI.Met.T.T | CC[C@H](C)[C@H]1C(=O)N(C)[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 | 67 | 31 | 3,343 | 528 | -101.50196 | 22.586 | 298.15 | 0.54 | 13.691 | -4.082 |
C.C.Meq.A | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 27 | 2,313 | 1,041 | -86.45939 | 42.93 | 298.15 | 1.059 | 9.361 | -2.791 |
T.A.Mel.F | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 66 | 32 | 3,128 | 531 | -98.76181 | 3.632 | 298.15 | 0.406 | 13.796 | -4.113 |
C.Mes.N.P | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CO | 4 | 53 | 28 | 645 | 291 | -89.43525 | 26.023 | 298.15 | 0.875 | 7.792 | -2.323 |
T.Mec.F.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 65 | 33 | 3,315 | 665 | -102.90665 | 37.979 | 298.15 | 0.665 | 13.45 | -4.01 |
p.l.L.MeY | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 76 | 36 | 3,602 | 1,264 | -110.42356 | 17.524 | 298.15 | 0.788 | 13.866 | -4.134 |
Q.F.Mel.V | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 75 | 36 | 3,767 | 1,334 | -110.69162 | 37.539 | 298.15 | 0.604 | 12.597 | -3.756 |
Men.N.N.MeN | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 62 | 34 | 672 | 193 | -108.95701 | 20.296 | 298.15 | 0.72 | 9.947 | -2.966 |
W.T.Y.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 39 | 2,120 | 806 | -115.96917 | 10.458 | 298.15 | 0.611 | 12.16 | -3.625 |
Mec.a.L.Mel | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 65 | 29 | 5,462 | 646 | -92.5509 | 9.931 | 298.15 | 0.63 | 15.377 | -4.585 |
Mec.Q.L.Mew | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 77 | 39 | 5,230 | 2,217 | -118.51126 | 9.882 | 298.15 | 0.665 | 13.577 | -4.048 |
I.Mev.Meq.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 77 | 34 | 3,903 | 499 | -108.46916 | 24.073 | 298.15 | 0.279 | 14.249 | -4.248 |
V.C.t.t | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 1,179 | 298 | -88.02074 | 67.614 | 298.15 | 0.429 | 9.775 | -2.915 |
Y.MeA.C.Q | C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 62 | 33 | 2,705 | 1,122 | -102.17943 | 24.325 | 298.15 | 0.567 | 10.64 | -3.172 |
I.MeA.Mef.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 66 | 32 | 2,929 | 230 | -98.75592 | 47.088 | 298.15 | 0.447 | 13.023 | -3.883 |
C.W.S.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 70 | 40 | 992 | 973 | -116.54289 | 10.621 | 298.15 | 1.628 | 9.911 | -2.955 |
N.N.N.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 53 | 30 | 118 | 118 | -97.02079 | 52.499 | 298.15 | 0.532 | 3.062 | -0.913 |
C.F.Y.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 37 | 1,513 | 991 | -110.73228 | 10.966 | 298.15 | 1.05 | 10.093 | -3.009 |
A.G.Mei.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 4 | 50 | 24 | 1,582 | 191 | -76.71333 | 24.927 | 298.15 | 0.539 | 12.298 | -3.667 |
s.W.MeL.MeT | CC(C)C[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 74 | 37 | 2,565 | 867 | -113.72715 | 52.734 | 298.15 | 0.438 | 11.561 | -3.447 |
C.T.MeT.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 59 | 29 | 1,409 | 206 | -95.24979 | 35.516 | 298.15 | 0.747 | 11.823 | -3.525 |
F.MeS.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 31 | 1,793 | 343 | -95.58995 | 35.455 | 298.15 | 0.271 | 12.247 | -3.651 |
F.Q.Q.MeF | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 77 | 41 | 1,822 | 970 | -122.57337 | 19.458 | 298.15 | 0.644 | 10.346 | -3.085 |
a.n.MeC.Q | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 55 | 29 | 511 | 184 | -92.87954 | 68.771 | 298.15 | 0.482 | 6.725 | -2.005 |
S.Mei.Q.c | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 61 | 30 | 1,392 | 510 | -96.7808 | 54.119 | 298.15 | 0.623 | 9.447 | -2.817 |
MeC.F.W.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 4 | 72 | 39 | 1,511 | 743 | -113.23452 | 13.485 | 298.15 | 1.021 | 10.963 | -3.268 |
V.l.V.P | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 29 | 2,588 | 478 | -91.46834 | 35.856 | 298.15 | 0.599 | 12.874 | -3.838 |
S.MeA.C.Q | C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 52 | 27 | 838 | 346 | -87.27682 | 28.336 | 298.15 | 0.442 | 8.352 | -2.49 |
I.A.N.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 54 | 27 | 1,469 | 465 | -86.38022 | 32.9 | 298.15 | 0.704 | 10.075 | -3.004 |
Mec.Mec.L.MeC | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 61 | 29 | 4,968 | 1,852 | -92.70662 | 24.751 | 298.15 | 0.834 | 13.566 | -4.045 |
Y.Q.A.S | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 32 | 501 | 224 | -99.83377 | 26.406 | 298.15 | 0.531 | 7.983 | -2.38 |
Q.S.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 54 | 27 | 810 | 396 | -87.19931 | 30.455 | 298.15 | 0.586 | 8.691 | -2.591 |
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