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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeL.T.MeL.G | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(=O)N1C | 4 | 65 | 29 | 3,766 | 582 | -93.36854 | 23.507 | 298.15 | 0.364 | 14.525 | -4.331 |
Q.A.A.F | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 30 | 1,142 | 314 | -91.69026 | 28.369 | 298.15 | 0.792 | 10.783 | -3.215 |
Mec.I.Q.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 34 | 3,208 | 940 | -108.71273 | 35.737 | 298.15 | 0.383 | 11.133 | -3.319 |
Mei.I.W.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 76 | 37 | 5,454 | 2,678 | -112.01446 | 16.43 | 298.15 | 0.788 | 14.032 | -4.184 |
T.G.V.N | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 51 | 26 | 885 | 190 | -84.03294 | 40.333 | 298.15 | 0.664 | 10.26 | -3.059 |
Y.Mef.Mei.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 88 | 42 | 6,779 | 807 | -126.31458 | 34.123 | 298.15 | 0.406 | 15.691 | -4.678 |
l.MeN.F.MeC | CC(C)C[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 70 | 35 | 5,042 | 1,355 | -107.59989 | 18.341 | 298.15 | 0.747 | 14.13 | -4.213 |
MeF.I.T.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 75 | 35 | 4,858 | 1,099 | -108.26154 | 21.31 | 298.15 | 0.582 | 14.464 | -4.313 |
S.N.Meq.q | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 62 | 33 | 649 | 375 | -106.52342 | 25.772 | 298.15 | 0.839 | 7.689 | -2.292 |
MeL.Q.a.L | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 68 | 31 | 6,040 | 1,325 | -98.97214 | 26.176 | 298.15 | 0.715 | 14.122 | -4.211 |
f.i.F.A | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 35 | 1,801 | 382 | -103.24948 | 22.156 | 298.15 | 0.259 | 12.861 | -3.834 |
MeS.MeQ.Mef.F | CN1C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 77 | 40 | 2,643 | 278 | -120.13739 | 21.331 | 298.15 | 0.355 | 13.106 | -3.908 |
S.Mey.T.Mec | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 63 | 33 | 2,638 | 644 | -103.81312 | 17.639 | 298.15 | 0.505 | 12.654 | -3.773 |
G.MeY.Y.f | CN1C(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 72 | 40 | 1,302 | 379 | -116.79042 | 16.345 | 298.15 | 0.813 | 11.951 | -3.563 |
T.Q.MeL.P | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 32 | 3,121 | 626 | -102.02834 | 31.043 | 298.15 | 0.766 | 12.887 | -3.842 |
MeQ.Q.N.p | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 4 | 65 | 34 | 1,305 | 848 | -107.78006 | 11.961 | 298.15 | 0.946 | 9.573 | -2.854 |
f.P.V.N | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 33 | 847 | 224 | -100.18318 | 20.725 | 298.15 | 0.529 | 9.994 | -2.98 |
MeN.MeN.A.Mec | 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)N(C)C1=O | 4 | 58 | 30 | 1,711 | 134 | -96.03873 | 22.65 | 298.15 | 0.535 | 12.705 | -3.788 |
F.F.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 41 | 1,460 | 404 | -119.05065 | 28.935 | 298.15 | 0.728 | 12.225 | -3.645 |
Men.P.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 66 | 35 | 2,229 | 776 | -108.3214 | 8.831 | 298.15 | 0.578 | 12.139 | -3.619 |
V.MeN.P.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 71 | 37 | 1,830 | 588 | -111.08858 | 14.048 | 298.15 | 0.547 | 11.872 | -3.54 |
Y.A.Meq.V | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 34 | 3,469 | 1,040 | -105.26812 | 27.669 | 298.15 | 0.356 | 11.893 | -3.546 |
F.V.Y.t | CC(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 | 71 | 37 | 1,855 | 449 | -111.3973 | 19.815 | 298.15 | 0.444 | 12.122 | -3.614 |
A.Y.N.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 31 | 1,415 | 651 | -95.84512 | 23.862 | 298.15 | 0.928 | 9.514 | -2.837 |
V.MeI.L.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 71 | 31 | 3,982 | 564 | -97.79547 | 22.824 | 298.15 | 0.425 | 13.977 | -4.167 |
F.MeN.L.s | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 4 | 67 | 34 | 3,083 | 834 | -105.25294 | 16.65 | 298.15 | 0.652 | 13.123 | -3.913 |
L.A.n.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 63 | 32 | 1,932 | 520 | -98.02509 | 8.364 | 298.15 | 0.5 | 12.997 | -3.875 |
S.F.W.C | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 66 | 37 | 300 | 207 | -108.80031 | 60.916 | 298.15 | 0.834 | 5.159 | -1.538 |
y.y.Mey.C | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 77 | 43 | 2,103 | 1,256 | -127.28092 | 6.666 | 298.15 | 1.059 | 12.794 | -3.814 |
S.A.MeC.A | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 45 | 23 | 765 | 136 | -74.44736 | 27.439 | 298.15 | 0.237 | 9.91 | -2.955 |
G.V.N.s | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 48 | 25 | 383 | 103 | -80.86241 | 40.256 | 298.15 | 0.422 | 7.589 | -2.263 |
I.Mel.Mel.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 70 | 30 | 4,212 | 287 | -95.63934 | 67.044 | 298.15 | 0.425 | 13.555 | -4.041 |
Q.Mef.Y.P | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 75 | 40 | 2,195 | 1,076 | -119.14778 | 23.245 | 298.15 | 1.125 | 11.598 | -3.458 |
A.Y.W.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 45 | 1,220 | 781 | -128.20176 | 27.593 | 298.15 | 1.236 | 10.249 | -3.056 |
P.W.MeW.MeF | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 88 | 48 | 1,966 | 769 | -135.7771 | 23.337 | 298.15 | 0.91 | 11.681 | -3.483 |
N.T.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 36 | 747 | 396 | -110.73333 | 46.073 | 298.15 | 0.505 | 7.596 | -2.265 |
A.Y.G.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 49 | 27 | 361 | 152 | -83.83353 | 27.176 | 298.15 | 0.475 | 7.74 | -2.308 |
MeW.A.T.Mes | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 34 | 2,369 | 418 | -104.22803 | 23.842 | 298.15 | 0.471 | 12.238 | -3.649 |
W.T.G.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 62 | 34 | 568 | 403 | -103.49921 | 33.583 | 298.15 | 0.924 | 7.448 | -2.221 |
Y.Mes.Y.q | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 4 | 73 | 40 | 3,069 | 1,681 | -121.9631 | 8.192 | 298.15 | 0.82 | 12.429 | -3.706 |
Y.L.Y.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 39 | 2,921 | 1,172 | -116.7304 | 14.888 | 298.15 | 0.974 | 12.555 | -3.743 |
L.C.N.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 28 | 2,095 | 1,105 | -89.62433 | 12.82 | 298.15 | 0.859 | 11.324 | -3.376 |
I.Mew.s.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 67 | 34 | 1,988 | 652 | -103.33107 | 12.129 | 298.15 | 0.354 | 12.649 | -3.771 |
MeV.s.W.MeC | CC(C)[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 68 | 35 | 2,505 | 677 | -106.57449 | 22.71 | 298.15 | 0.479 | 11.973 | -3.57 |
Met.S.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 58 | 28 | 3,102 | 1,141 | -91.17769 | 18.302 | 298.15 | 0.584 | 12.603 | -3.758 |
Y.L.MeV.MeG | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C1=O | 4 | 69 | 33 | 3,157 | 684 | -101.93686 | 28.39 | 298.15 | 0.649 | 13.222 | -3.942 |
P.P.F.n | NC(=O)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 33 | 71 | 39 | -99.17327 | 21.431 | 298.15 | 0.603 | 6.458 | -1.926 |
L.Mec.c.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 29 | 5,237 | 2,724 | -92.6266 | 10.503 | 298.15 | 0.854 | 14.204 | -4.235 |
I.V.N.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 31 | 1,682 | 519 | -99.12962 | 32 | 298.15 | 0.417 | 11.266 | -3.359 |
Mec.P.MeN.MeN | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 4 | 62 | 32 | 2,116 | 400 | -101.35958 | 10.341 | 298.15 | 0.595 | 12.975 | -3.868 |
A.T.Meq.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 36 | 2,170 | 1,064 | -109.83248 | 37.356 | 298.15 | 0.534 | 10.059 | -2.999 |
P.Y.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 33 | 2,676 | 1,204 | -101.00738 | 14.181 | 298.15 | 1.084 | 12.438 | -3.708 |
Mei.MeI.Q.S | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 72 | 33 | 2,842 | 434 | -106.19507 | 56.469 | 298.15 | 0.396 | 12.026 | -3.586 |
MeW.V.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 76 | 38 | 3,056 | 722 | -115.26639 | 43.375 | 298.15 | 0.525 | 12.659 | -3.774 |
MeN.l.i.l | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 4 | 74 | 33 | 6,545 | 2,186 | -105.30008 | 28.167 | 298.15 | 0.619 | 14.59 | -4.35 |
s.A.S.Mes | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 46 | 24 | 784 | 326 | -79.32411 | 47.313 | 298.15 | 0.832 | 8.64 | -2.576 |
Q.p.p.s | NC(=O)CC[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 4 | 56 | 29 | 264 | 264 | -91.51222 | 31.113 | 298.15 | 1.134 | 6.12 | -1.825 |
V.A.Y.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 61 | 32 | 1,552 | 443 | -98.93443 | 26.158 | 298.15 | 0.548 | 11.673 | -3.48 |
Mel.i.I.l | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 79 | 33 | 9,432 | 2,453 | -105.14299 | 29.34 | 298.15 | 0.654 | 15.46 | -4.609 |
F.I.W.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 41 | 1,954 | 1,234 | -120.65124 | 17.018 | 298.15 | 0.808 | 11.965 | -3.567 |
W.Mev.MeW.T | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 84 | 44 | 4,318 | 921 | -129.13561 | 22.448 | 298.15 | 0.326 | 13.615 | -4.059 |
Mel.T.Q.P | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 67 | 32 | 4,310 | 1,309 | -102.02774 | 10.891 | 298.15 | 0.805 | 13.406 | -3.997 |
Q.C.T.w | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 36 | 528 | 317 | -109.91678 | 29.516 | 298.15 | 0.764 | 7.166 | -2.137 |
L.MeG.I.G | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 55 | 25 | 2,369 | 265 | -79.80621 | 22.925 | 298.15 | 0.569 | 13.537 | -4.036 |
F.MeT.MeG.I | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 2,750 | 343 | -98.75908 | 25.874 | 298.15 | 0.614 | 12.775 | -3.809 |
w.l.L.w | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 86 | 44 | 4,148 | 2,613 | -128.23834 | 17.584 | 298.15 | 0.713 | 14.159 | -4.222 |
Q.V.N.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 33 | 471 | 162 | -105.6314 | 56.407 | 298.15 | 0.605 | 7.53 | -2.245 |
T.l.a.p | CC(C)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 | 1,313 | 189 | -86.03173 | 29.583 | 298.15 | 0.457 | 11.859 | -3.536 |
a.C.Q.S | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 26 | 555 | 287 | -84.11411 | 28.93 | 298.15 | 0.699 | 6.991 | -2.085 |
A.P.p.G | C[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 45 | 23 | 41 | 18 | -71.45228 | 34.176 | 298.15 | 0.261 | 5.192 | -1.548 |
Mel.P.Mew.s | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)N1C | 4 | 74 | 37 | 3,157 | 552 | -111.8206 | 29.256 | 298.15 | 0.774 | 13.194 | -3.934 |
F.Mei.Mes.L | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 75 | 35 | 7,691 | 1,356 | -108.25518 | 21.729 | 298.15 | 0.707 | 14.826 | -4.42 |
G.Mev.Y.n | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N1C | 4 | 61 | 32 | 994 | 235 | -98.93397 | 35.926 | 298.15 | 0.289 | 10.329 | -3.079 |
P.G.MeT.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 4 | 55 | 27 | 1,903 | 152 | -86.9234 | 34.594 | 298.15 | 0.648 | 12.688 | -3.783 |
Meq.N.p.MeC | CN1C(=O)[C@H](CS)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 62 | 32 | 1,722 | 660 | -101.36412 | 24.841 | 298.15 | 0.839 | 9.943 | -2.964 |
P.T.W.MeF | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 40 | 3,350 | 1,090 | -117.21931 | 7.747 | 298.15 | 0.919 | 12.915 | -3.851 |
Mev.Q.I.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 75 | 35 | 3,025 | 963 | -111.7931 | 64.294 | 298.15 | 0.245 | 11.651 | -3.474 |
T.Mes.MeQ.MeW | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 75 | 39 | 1,998 | 555 | -120.22815 | 51.829 | 298.15 | 0.618 | 10.599 | -3.16 |
G.W.V.l | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 66 | 33 | 1,961 | 759 | -99.27162 | 16.623 | 298.15 | 0.563 | 12.965 | -3.866 |
T.V.F.W | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 1,118 | 409 | -115.06188 | 25.503 | 298.15 | 0.432 | 11.385 | -3.394 |
W.F.W.Mef | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccccc1 | 4 | 91 | 51 | 3,444 | 1,890 | -142.17651 | 7.241 | 298.15 | 1.093 | 13.811 | -4.118 |
T.L.N.A | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 28 | 2,232 | 434 | -90.36766 | 14.21 | 298.15 | 0.661 | 13.206 | -3.937 |
i.V.i.Men | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O | 4 | 71 | 32 | 4,423 | 909 | -102.1365 | 34.118 | 298.15 | 0.468 | 13.783 | -4.109 |
C.Y.MeL.Q | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 71 | 36 | 2,279 | 973 | -111.68194 | 15.094 | 298.15 | 0.325 | 10.89 | -3.247 |
C.N.a.f | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 55 | 30 | 734 | 319 | -91.76898 | 21.091 | 298.15 | 0.823 | 9.407 | -2.805 |
T.P.G.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 46 | 24 | 483 | 218 | -76.60736 | 16.518 | 298.15 | 0.874 | 8.691 | -2.591 |
Q.A.Q.S | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 29 | 116 | 53 | -93.70021 | 93.358 | 298.15 | 0.183 | 2.932 | -0.874 |
W.S.MeT.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 33 | 2,044 | 777 | -101.06432 | 20.261 | 298.15 | 0.636 | 11.773 | -3.51 |
MeI.A.MeA.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 62 | 29 | 2,787 | 107 | -92.63519 | 88.789 | 298.15 | 0.184 | 11.823 | -3.525 |
Q.S.F.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 33 | 587 | 388 | -101.08024 | 11.118 | 298.15 | 0.818 | 8.482 | -2.529 |
C.MeL.N.W | 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](CS)C(=O)N1C | 4 | 71 | 37 | 1,482 | 500 | -112.18328 | 38.282 | 298.15 | 0.516 | 9.776 | -2.915 |
Y.MeL.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 35 | 5,014 | 1,874 | -108.34945 | 11.712 | 298.15 | 0.602 | 14.59 | -4.35 |
N.Y.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 61 | 32 | 1,383 | 448 | -98.93435 | 45.809 | 298.15 | 0.826 | 11.322 | -3.376 |
Q.I.Mef.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 78 | 37 | 4,436 | 1,519 | -113.85459 | 35.658 | 298.15 | 0.456 | 13.239 | -3.947 |
G.N.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 48 | 25 | 441 | 173 | -80.86438 | 50.564 | 298.15 | 0.631 | 7.835 | -2.336 |
F.MeY.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 42 | 3,336 | 827 | -122.21549 | 20.974 | 298.15 | 0.465 | 12.98 | -3.87 |
F.Met.S.T | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 62 | 32 | 1,985 | 606 | -100.55453 | 22.245 | 298.15 | 0.421 | 11.724 | -3.495 |
Q.V.G.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 51 | 26 | 824 | 305 | -84.03106 | 44.994 | 298.15 | 0.786 | 8.352 | -2.49 |
MeC.S.P.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]1CS | 4 | 53 | 28 | 388 | 181 | -89.43858 | 25.3 | 298.15 | 0.75 | 7.428 | -2.215 |
Mey.I.Mef.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 86 | 44 | 6,497 | 1,170 | -128.54497 | 10.924 | 298.15 | 0.571 | 15.41 | -4.594 |
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