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.N.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 33 | 1,997 | 997 | -102.08362 | 13.879 | 298.15 | 0.816 | 12.284 | -3.662 |
Mec.Mec.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 68 | 34 | 3,855 | 962 | -105.26584 | 25.667 | 298.15 | 0.871 | 12.844 | -3.829 |
P.MeT.G.Q | C[C@@H](O)[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 55 | 28 | 397 | 92 | -89.3572 | 45.438 | 298.15 | 0.495 | 7.591 | -2.263 |
G.MeC.MeC.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)CNC1=O | 4 | 49 | 25 | 1,982 | 359 | -80.85771 | 18.607 | 298.15 | 0.755 | 12.014 | -3.582 |
S.Meq.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 1,071 | 427 | -94.42767 | 76.762 | 298.15 | 0.475 | 7.742 | -2.308 |
T.S.W.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 33 | 1,444 | 988 | -101.14424 | 5.68 | 298.15 | 0.955 | 11.084 | -3.305 |
MeI.Meq.MeI.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 83 | 36 | 4,712 | 745 | -114.7934 | 68.486 | 298.15 | 0.282 | 13.546 | -4.039 |
W.W.A.S | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 39 | 964 | 710 | -113.29766 | 11.468 | 298.15 | 1.092 | 10.144 | -3.024 |
A.T.W.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 33 | 1,278 | 582 | -99.16225 | 14.923 | 298.15 | 0.957 | 11.351 | -3.384 |
Q.Mel.Q.F | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 76 | 38 | 1,185 | 425 | -117.19054 | 53.831 | 298.15 | 0.636 | 9.984 | -2.977 |
I.F.S.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 34 | 3,924 | 822 | -105.08818 | 40.966 | 298.15 | 0.493 | 12.685 | -3.782 |
G.P.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC1=O | 4 | 47 | 23 | 394 | 88 | -72.45926 | 30.43 | 298.15 | 0.334 | 7.849 | -2.34 |
A.MeT.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 27 | 2,668 | 365 | -87.11872 | 29.481 | 298.15 | 0.658 | 13.675 | -4.077 |
A.C.W.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 69 | 39 | 1,285 | 970 | -112.4813 | 15.402 | 298.15 | 1.32 | 10.324 | -3.078 |
T.T.S.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 34 | 780 | 432 | -105.13337 | 30.524 | 298.15 | 0.774 | 9.314 | -2.777 |
F.f.A.F | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 38 | 760 | 185 | -108.64126 | 26.778 | 298.15 | 0.679 | 11.031 | -3.289 |
F.W.S.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 66 | 37 | 612 | 474 | -109.61648 | 11.125 | 298.15 | 0.83 | 8.52 | -2.54 |
Q.P.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 35 | 1,692 | 574 | -106.51425 | 19.736 | 298.15 | 0.51 | 10.174 | -3.033 |
Mel.Y.C.N | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 68 | 35 | 1,169 | 623 | -108.51499 | 33.18 | 298.15 | 0.697 | 10.574 | -3.153 |
S.MeW.Q.Q | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 72 | 39 | 728 | 501 | -119.49073 | 17.59 | 298.15 | 0.673 | 7.892 | -2.353 |
G.A.MeT.MeI | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 56 | 26 | 2,091 | 60 | -83.86579 | 39.767 | 298.15 | 0.494 | 13.187 | -3.932 |
W.S.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 32 | 1,486 | 800 | -96.99836 | 15.404 | 298.15 | 0.895 | 11.079 | -3.303 |
Q.G.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 28 | 1,651 | 302 | -89.46929 | 58.904 | 298.15 | 0.564 | 11.007 | -3.282 |
S.S.G.l | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 24 | 681 | 261 | -78.43116 | 26.816 | 298.15 | 0.58 | 8.922 | -2.66 |
T.MeN.N.Y | 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)N(C)C1=O | 4 | 66 | 36 | 740 | 271 | -112.66532 | 22.77 | 298.15 | 0.512 | 9.231 | -2.752 |
MeS.V.G.Q | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 54 | 27 | 545 | 110 | -87.2012 | 76.222 | 298.15 | 0.368 | 7.82 | -2.331 |
L.W.W.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 45 | 1,160 | 688 | -131.56651 | 23.237 | 298.15 | 0.671 | 9.514 | -2.837 |
A.V.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 55 | 25 | 1,844 | 76 | -79.8102 | 30.662 | 298.15 | 0.321 | 14.018 | -4.18 |
T.W.P.p | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 35 | 785 | 514 | -104.48749 | 7.666 | 298.15 | 0.946 | 10.457 | -3.118 |
G.C.a.Y | C[C@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 49 | 27 | 260 | 87 | -83.01951 | 15.762 | 298.15 | 0.538 | 9.56 | -2.85 |
V.C.l.Mev | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 65 | 29 | 2,564 | 279 | -92.55519 | 28.291 | 298.15 | 0.522 | 13.626 | -4.063 |
L.MeT.MeY.MeV | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 79 | 37 | 7,286 | 613 | -115.49911 | 19.372 | 298.15 | 0.343 | 14.949 | -4.457 |
Mei.I.T.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 69 | 31 | 3,584 | 902 | -100.6047 | 34.838 | 298.15 | 0.4 | 13.315 | -3.97 |
MeL.a.MeS.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 65 | 29 | 2,530 | 264 | -93.36586 | 54.563 | 298.15 | 0.439 | 13.023 | -3.883 |
Mes.L.F.Met | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 34 | 5,461 | 1,244 | -105.99099 | 35.505 | 298.15 | 0.93 | 13.207 | -3.938 |
C.G.Mew.W | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 39 | 1,657 | 1,119 | -112.47748 | 10.961 | 298.15 | 1.369 | 11.163 | -3.328 |
V.L.W.G | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 33 | 1,364 | 471 | -99.27425 | 55.295 | 298.15 | 0.617 | 10.973 | -3.272 |
P.MeL.Y.V | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 73 | 35 | 3,864 | 539 | -107.26511 | 17.312 | 298.15 | 0.635 | 14.752 | -4.398 |
L.C.C.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 3,003 | 1,257 | -94.85055 | 3.31 | 298.15 | 0.848 | 14.376 | -4.286 |
N.i.V.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 35 | 2,816 | 1,057 | -108.43652 | 19.856 | 298.15 | 0.633 | 12.505 | -3.728 |
Y.i.G.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 63 | 31 | 1,323 | 267 | -95.60659 | 26.027 | 298.15 | 0.42 | 11.999 | -3.577 |
F.A.f.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 72 | 36 | 2,251 | 219 | -106.41576 | 36.358 | 298.15 | 0.333 | 13.443 | -4.008 |
F.Mey.W.MeW | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 95 | 53 | 5,025 | 1,748 | -149.42095 | 4.042 | 298.15 | 0.918 | 15.401 | -4.592 |
G.S.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 55 | 30 | 138 | 92 | -92.58816 | 57.329 | 298.15 | 0.391 | 3.791 | -1.13 |
MeY.F.S.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 77 | 39 | 3,582 | 734 | -117.71583 | 15.173 | 298.15 | 0.548 | 14.234 | -4.244 |
MeL.V.V.w | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 78 | 37 | 3,413 | 814 | -111.93881 | 12.165 | 298.15 | 0.396 | 14.489 | -4.32 |
V.F.Y.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 79 | 39 | 4,042 | 800 | -116.82737 | 25.123 | 298.15 | 0.45 | 13.839 | -4.126 |
T.I.c.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC1=O | 4 | 58 | 29 | 1,856 | 702 | -93.61625 | 18.53 | 298.15 | 0.724 | 11.912 | -3.552 |
G.Meq.Meq.G | CN1C(=O)CNC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 54 | 28 | 355 | 78 | -89.62628 | 31.449 | 298.15 | 0.249 | 7.498 | -2.236 |
S.Mey.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 41 | 3,307 | 1,661 | -122.29653 | 12.829 | 298.15 | 0.567 | 12.372 | -3.689 |
Mec.Y.q.MeY | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS | 4 | 76 | 41 | 2,573 | 1,421 | -124.31051 | 15.766 | 298.15 | 0.921 | 11.847 | -3.532 |
C.Mec.I.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 3,957 | 1,385 | -98.01972 | 9.465 | 298.15 | 0.908 | 14.196 | -4.232 |
T.Mef.y.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 79 | 43 | 2,177 | 701 | -127.18869 | 23.778 | 298.15 | 0.735 | 11.936 | -3.559 |
a.MeQ.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](C)NC1=O | 4 | 60 | 31 | 1,525 | 164 | -94.85687 | 52.572 | 298.15 | 0.617 | 10.81 | -3.223 |
MeS.I.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 33 | 2,093 | 521 | -102.82393 | 27.527 | 298.15 | 0.4 | 12.525 | -3.734 |
MeV.MeF.N.MeQ | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 76 | 38 | 4,242 | 581 | -117.17897 | 23.165 | 298.15 | 0.57 | 14.45 | -4.308 |
I.Q.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](CCC(N)=O)NC1=O | 4 | 64 | 33 | 811 | 381 | -105.62554 | 19.023 | 298.15 | 0.679 | 9.936 | -2.962 |
I.L.F.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 75 | 36 | 4,258 | 1,388 | -110.69086 | 31.443 | 298.15 | 0.516 | 12.09 | -3.605 |
C.W.t.Q | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 36 | 606 | 406 | -109.9171 | 34.948 | 298.15 | 0.97 | 7.523 | -2.243 |
G.Y.V.w | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 37 | 1,470 | 731 | -108.73594 | 18.779 | 298.15 | 0.687 | 11.447 | -3.413 |
A.N.F.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 31 | 909 | 279 | -95.75537 | 27.862 | 298.15 | 0.846 | 11.001 | -3.28 |
C.L.Y.s | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 1,943 | 938 | -99.74916 | 8.149 | 298.15 | 0.924 | 12.65 | -3.772 |
F.f.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 79 | 41 | 1,965 | 511 | -118.14045 | 24.535 | 298.15 | 0.749 | 12.944 | -3.859 |
p.I.W.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 37 | 3,869 | 939 | -110.93207 | 14.549 | 298.15 | 0.583 | 13.55 | -4.04 |
S.V.C.N | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 27 | 672 | 340 | -87.27658 | 32.933 | 298.15 | 0.708 | 8.71 | -2.597 |
S.N.Y.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 32 | 544 | 433 | -100.72437 | 22.899 | 298.15 | 0.782 | 6.928 | -2.066 |
T.V.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 29 | 1,596 | 140 | -93.37783 | 45.752 | 298.15 | 0.189 | 12.616 | -3.762 |
P.G.Mev.P | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 4 | 54 | 26 | 430 | 25 | -80.94714 | 16.4 | 298.15 | 0.273 | 10.452 | -3.116 |
Q.W.P.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 41 | 960 | 740 | -119.64745 | 15.346 | 298.15 | 1.289 | 9.422 | -2.809 |
N.L.S.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 28 | 1,628 | 987 | -90.44101 | 8.793 | 298.15 | 0.926 | 11.13 | -3.319 |
T.C.S.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 47 | 25 | 426 | 230 | -82.57597 | 21.249 | 298.15 | 0.637 | 7.396 | -2.205 |
MeQ.S.s.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N1C | 4 | 61 | 30 | 1,639 | 379 | -97.59294 | 43.055 | 298.15 | 0.367 | 10.553 | -3.146 |
F.S.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 31 | 589 | 275 | -95.7547 | 25.992 | 298.15 | 0.861 | 8.315 | -2.479 |
Mev.Mec.MeQ.MeQ | CC(C)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 73 | 35 | 2,573 | 276 | -111.87826 | 57.978 | 298.15 | 0.31 | 12.036 | -3.589 |
Y.MeV.t.s | CC(C)[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 65 | 33 | 1,393 | 244 | -103.73593 | 41.858 | 298.15 | 0.288 | 11.587 | -3.455 |
Q.L.MeC.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C1=O | 4 | 64 | 31 | 2,731 | 892 | -98.04469 | 24.814 | 298.15 | 0.727 | 11.506 | -3.431 |
I.S.G.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 56 | 26 | 1,752 | 287 | -83.86894 | 22.255 | 298.15 | 0.587 | 12.015 | -3.582 |
C.Q.C.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 33 | 987 | 728 | -102.25914 | 9.944 | 298.15 | 0.7 | 8.309 | -2.477 |
Y.P.I.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 78 | 40 | 3,992 | 1,310 | -119.89223 | 7.621 | 298.15 | 0.662 | 14.385 | -4.289 |
S.Meq.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 62 | 33 | 1,986 | 888 | -102.99586 | 45.652 | 298.15 | 0.798 | 9.975 | -2.974 |
T.C.W.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 70 | 39 | 1,095 | 613 | -116.05001 | 19.075 | 298.15 | 1.078 | 9.661 | -2.88 |
MeF.T.MeF.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 74 | 38 | 2,807 | 231 | -112.64258 | 14.667 | 298.15 | 0.644 | 13.849 | -4.129 |
T.MeI.L.T | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 69 | 31 | 3,537 | 560 | -100.60613 | 43.288 | 298.15 | 0.502 | 13.444 | -4.008 |
T.c.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 2,552 | 1,005 | -96.78295 | 32.793 | 298.15 | 0.774 | 11.121 | -3.316 |
MeV.C.c.T | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 55 | 27 | 2,051 | 483 | -87.19999 | 19.242 | 298.15 | 0.627 | 12.321 | -3.674 |
F.L.MeY.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 74 | 38 | 3,599 | 1,334 | -114.55489 | 13.513 | 298.15 | 0.401 | 13.306 | -3.967 |
i.MeS.S.I | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C1=O | 4 | 63 | 29 | 1,721 | 355 | -94.26495 | 34.236 | 298.15 | 0.491 | 12 | -3.578 |
Y.T.S.a | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 30 | 670 | 206 | -94.23827 | 32.716 | 298.15 | 0.39 | 9.268 | -2.763 |
T.G.N.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 59 | 33 | 542 | 355 | -100.33091 | 33.94 | 298.15 | 0.968 | 7.574 | -2.258 |
C.A.V.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 24 | 623 | 159 | -77.61594 | 31.76 | 298.15 | 0.439 | 10.144 | -3.024 |
T.F.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 32 | 932 | 202 | -98.65244 | 19.567 | 298.15 | 0.516 | 10.595 | -3.159 |
t.P.t.A | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 52 | 26 | 680 | 96 | -83.77039 | 44.07 | 298.15 | 0.357 | 9.371 | -2.794 |
V.G.p.n | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)CNC1=O | 4 | 51 | 26 | 325 | 53 | -82.12834 | 51.856 | 298.15 | 0.592 | 7.654 | -2.282 |
N.P.T.V | CC(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 | 58 | 29 | 1,061 | 252 | -92.5308 | 30.83 | 298.15 | 0.568 | 10.286 | -3.067 |
l.I.L.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 79 | 33 | 9,291 | 3,254 | -105.13684 | 27.133 | 298.15 | 0.585 | 15.478 | -4.615 |
V.F.Mew.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 85 | 42 | 4,205 | 1,169 | -123.65471 | 25.065 | 298.15 | 0.317 | 13.993 | -4.172 |
G.S.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 48 | 24 | 984 | 393 | -77.61141 | 15.444 | 298.15 | 0.675 | 10.339 | -3.082 |
I.V.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(C)C)NC1=O | 4 | 60 | 29 | 1,537 | 377 | -92.71493 | 56.593 | 298.15 | 0.443 | 10.03 | -2.99 |
V.F.Mey.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 43 | 2,794 | 741 | -126.29537 | 37.252 | 298.15 | 0.467 | 12.203 | -3.638 |
W.MeT.Meq.F | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 81 | 43 | 3,986 | 1,774 | -127.88805 | 16.061 | 298.15 | 0.572 | 12.021 | -3.584 |
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