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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Y.I.C.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 2,417 | 831 | -95.6834 | 8.437 | 298.15 | 0.633 | 13.405 | -3.997 |
I.S.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,780 | 676 | -97.74951 | 12.979 | 298.15 | 0.699 | 11.906 | -3.55 |
P.T.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 27 | 1,365 | 134 | -86.03049 | 37.565 | 298.15 | 0.418 | 11.192 | -3.337 |
Mec.Mec.Mec.A | 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 | 52 | 26 | 3,294 | 714 | -83.20529 | 22.986 | 298.15 | 0.855 | 13.231 | -3.945 |
N.G.Q.Y | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 33 | 844 | 687 | -102.26017 | 10.999 | 298.15 | 1.079 | 9.38 | -2.797 |
N.t.c.c | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 4 | 50 | 27 | 952 | 633 | -87.3576 | 17.229 | 298.15 | 0.828 | 8.993 | -2.681 |
Q.S.C.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 56 | 29 | 1,386 | 776 | -94.50916 | 20.123 | 298.15 | 0.665 | 9.779 | -2.916 |
A.S.A.N | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 45 | 24 | 413 | 146 | -77.69625 | 29.376 | 298.15 | 0.452 | 8.313 | -2.479 |
A.Q.V.F | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 1,412 | 296 | -98.02664 | 53.938 | 298.15 | 0.457 | 9.512 | -2.836 |
A.T.Q.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 27 | 365 | 108 | -87.28546 | 93.884 | 298.15 | 0.189 | 5.124 | -1.528 |
MeG.F.MeW.W | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O | 4 | 81 | 45 | 2,078 | 696 | -127.28934 | 22.724 | 298.15 | 1.083 | 12.311 | -3.67 |
C.T.MeY.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 70 | 38 | 2,632 | 1,174 | -115.54793 | 12.93 | 298.15 | 1.031 | 12.455 | -3.714 |
I.C.MeW.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 4 | 71 | 36 | 4,593 | 2,038 | -109.74742 | 12.272 | 298.15 | 0.714 | 14.204 | -4.235 |
W.A.Y.P | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 38 | 944 | 500 | -110.89489 | 17.561 | 298.15 | 1.076 | 10.62 | -3.166 |
C.P.MeF.Meq | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]1CCC(N)=O | 4 | 68 | 35 | 2,720 | 761 | -106.59445 | 22.004 | 298.15 | 0.652 | 10.933 | -3.26 |
Y.S.a.G | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 49 | 27 | 322 | 128 | -83.83393 | 50.383 | 298.15 | 0.536 | 7.51 | -2.239 |
Mei.P.S.Q | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 64 | 31 | 1,540 | 592 | -98.85526 | 34.733 | 298.15 | 0.531 | 10.35 | -3.086 |
W.L.i.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](CC(C)C)NC1=O | 4 | 81 | 38 | 4,622 | 2,137 | -115.10823 | 33.234 | 298.15 | 0.548 | 14.505 | -4.325 |
Y.A.p.A | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 29 | 437 | 109 | -88.26595 | 15.105 | 298.15 | 0.201 | 9.67 | -2.883 |
MeY.N.P.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 76 | 42 | 809 | 378 | -123.72876 | 18.36 | 298.15 | 0.596 | 8.923 | -2.66 |
G.Q.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC1=O | 4 | 45 | 24 | 195 | 89 | -77.69954 | 56.498 | 298.15 | 0.541 | 5.128 | -1.529 |
A.MeG.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](C)NC1=O | 4 | 49 | 23 | 1,148 | 38 | -73.47645 | 45.829 | 298.15 | 0.355 | 12.541 | -3.739 |
F.Men.F.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 39 | 3,898 | 1,255 | -116.0766 | 6.68 | 298.15 | 0.546 | 14.319 | -4.269 |
W.T.Met.Y | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 76 | 41 | 4,384 | 2,000 | -123.20056 | 22.586 | 298.15 | 0.916 | 13.246 | -3.949 |
Q.V.Y.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 34 | 1,735 | 827 | -105.34817 | 20.094 | 298.15 | 0.775 | 10.358 | -3.088 |
T.F.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 689 | 88 | -92.43157 | 54.926 | 298.15 | 0.173 | 10.991 | -3.277 |
P.L.T.S | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 1,807 | 622 | -90.09444 | 21.815 | 298.15 | 0.943 | 11.687 | -3.484 |
Mec.Mec.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 49 | 25 | 1,916 | 385 | -80.85882 | 22.633 | 298.15 | 0.766 | 11.908 | -3.55 |
MeN.T.MeN.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 72 | 39 | 1,864 | 570 | -119.49027 | 27.25 | 298.15 | 0.746 | 11.628 | -3.467 |
S.V.Y.Y | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 37 | 1,205 | 443 | -112.30292 | 16.636 | 298.15 | 0.84 | 10.952 | -3.265 |
S.L.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 28 | 1,493 | 421 | -91.09834 | 30.766 | 298.15 | 0.484 | 11.923 | -3.555 |
W.T.T.MeQ | C[C@@H](O)[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 | 72 | 38 | 853 | 448 | -117.06658 | 71.019 | 298.15 | 0.321 | 8.302 | -2.475 |
I.i.Q.P | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 32 | 2,455 | 931 | -101.12877 | 47.66 | 298.15 | 0.471 | 11.11 | -3.312 |
Q.V.Mel.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 33 | 5,231 | 1,667 | -105.30245 | 42.495 | 298.15 | 0.466 | 13.787 | -4.111 |
L.MeA.V.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C1=O | 4 | 72 | 34 | 4,467 | 319 | -105.10749 | 38.064 | 298.15 | 0.409 | 14.743 | -4.396 |
MeI.I.A.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC1=O | 4 | 73 | 31 | 4,854 | 550 | -98.80128 | 11.333 | 298.15 | 0.267 | 14.697 | -4.382 |
P.I.N.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 2,615 | 602 | -97.96043 | 37.02 | 298.15 | 0.63 | 11.642 | -3.471 |
L.I.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 78 | 36 | 5,567 | 1,581 | -111.4394 | 14.491 | 298.15 | 0.687 | 14.824 | -4.42 |
Q.L.G.MeV | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O | 4 | 62 | 29 | 2,679 | 437 | -92.63259 | 38.559 | 298.15 | 0.6 | 11.937 | -3.559 |
N.N.A.Y | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 33 | 788 | 446 | -102.26213 | 27.106 | 298.15 | 0.824 | 8.549 | -2.549 |
MeV.N.Mef.Mef | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 79 | 40 | 3,891 | 242 | -119.24024 | 49.459 | 298.15 | 0.39 | 14.296 | -4.262 |
Mef.A.T.N | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 32 | 718 | 126 | -98.92519 | 69.798 | 298.15 | 0.326 | 9.08 | -2.707 |
MeA.Meq.V.a | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | 4 | 59 | 28 | 2,865 | 286 | -89.46966 | 41.204 | 298.15 | 0.334 | 12.302 | -3.668 |
W.V.c.q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 4 | 68 | 36 | 1,587 | 1,116 | -109.01374 | 15.483 | 298.15 | 0.715 | 10.467 | -3.121 |
W.G.W.S | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 66 | 38 | 569 | 567 | -110.12972 | 11.358 | 298.15 | 1.334 | 8.792 | -2.621 |
f.MeL.Y.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 87 | 46 | 4,332 | 1,777 | -133.12321 | 7.084 | 298.15 | 0.669 | 14.559 | -4.341 |
I.I.Q.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 32 | 2,072 | 398 | -103.03322 | 24.509 | 298.15 | 0.393 | 11.714 | -3.493 |
N.Met.l.F | CC(C)C[C@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 35 | 3,202 | 951 | -108.41881 | 29.288 | 298.15 | 0.676 | 12.802 | -3.817 |
N.P.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 30 | 1,792 | 494 | -94.79573 | 36.002 | 298.15 | 0.506 | 11.528 | -3.437 |
L.L.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 64 | 28 | 3,557 | 569 | -89.30774 | 24.341 | 298.15 | 0.607 | 14.211 | -4.237 |
t.I.P.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 34 | 2,963 | 1,007 | -104.99569 | 15.645 | 298.15 | 0.823 | 13.194 | -3.934 |
L.A.MeN.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 4 | 60 | 29 | 1,212 | 79 | -91.63512 | 63.733 | 298.15 | 0.458 | 10.781 | -3.214 |
W.Mef.MeS.A | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 38 | 2,718 | 630 | -111.88501 | 10.229 | 298.15 | 0.849 | 13.767 | -4.105 |
MeI.MeT.N.MeY | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 77 | 38 | 4,907 | 1,106 | -118.82484 | 25.033 | 298.15 | 0.57 | 13.636 | -4.066 |
y.y.Men.MeY | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1CC(N)=O | 4 | 83 | 46 | 3,439 | 1,097 | -136.86782 | 10.608 | 298.15 | 0.985 | 14.304 | -4.265 |
S.N.i.MeV | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 63 | 30 | 1,793 | 239 | -96.69843 | 17.866 | 298.15 | 0.303 | 12.695 | -3.785 |
Mey.L.P.P | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 35 | 2,466 | 558 | -106.24966 | 4.21 | 298.15 | 0.556 | 14.2 | -4.234 |
C.S.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 43 | 23 | 504 | 273 | -75.3426 | 16.705 | 298.15 | 0.636 | 7.871 | -2.347 |
Men.W.Mey.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CC(N)=O | 4 | 89 | 50 | 4,435 | 1,922 | -144.1953 | 6.157 | 298.15 | 0.95 | 14.456 | -4.31 |
Y.W.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 88 | 48 | 2,639 | 1,709 | -137.70088 | 15.579 | 298.15 | 0.717 | 11.601 | -3.459 |
I.Met.F.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 70 | 35 | 3,382 | 1,018 | -108.42012 | 8.391 | 298.15 | 0.343 | 13.066 | -3.896 |
V.G.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 52 | 24 | 719 | 34 | -76.64239 | 65.517 | 298.15 | 0.346 | 10.963 | -3.269 |
MeQ.y.L.F | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 41 | 5,813 | 2,452 | -123.32299 | 15.588 | 298.15 | 0.935 | 13.055 | -3.892 |
MeF.MeA.V.l | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 71 | 33 | 3,720 | 186 | -101.02995 | 44.521 | 298.15 | 0.459 | 14.07 | -4.195 |
A.A.f.MeV | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 59 | 29 | 1,312 | 78 | -88.36228 | 32.791 | 298.15 | 0.119 | 13.039 | -3.888 |
N.G.Mel.G | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1C | 4 | 50 | 25 | 799 | 171 | -79.96313 | 17.76 | 298.15 | 0.252 | 10.327 | -3.079 |
F.MeC.A.Q | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 32 | 2,374 | 882 | -98.10096 | 20.322 | 298.15 | 1.101 | 11.427 | -3.407 |
Meq.F.a.L | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 69 | 34 | 4,371 | 1,138 | -104.35921 | 27.123 | 298.15 | 0.735 | 13.68 | -4.079 |
N.l.T.V | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 30 | 1,837 | 486 | -96.70554 | 38.748 | 298.15 | 0.531 | 12.315 | -3.672 |
N.Q.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 1,052 | 378 | -110.85544 | 21.487 | 298.15 | 0.469 | 10.001 | -2.982 |
A.T.Q.MeV | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 60 | 29 | 1,210 | 108 | -93.53932 | 89.769 | 298.15 | 0.225 | 10.215 | -3.046 |
MeC.S.G.G | CN1C(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CS | 4 | 39 | 21 | 273 | 124 | -68.10836 | 25.317 | 298.15 | 0.412 | 6.293 | -1.876 |
V.Mef.A.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 56 | 28 | 892 | 51 | -85.19628 | 44.666 | 298.15 | 0.234 | 11.486 | -3.425 |
f.G.Mev.F | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 4 | 66 | 34 | 1,062 | 128 | -100.08286 | 37.314 | 298.15 | 0.352 | 11.736 | -3.499 |
A.Q.G.Meq | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 28 | 464 | 151 | -89.62941 | 52.193 | 298.15 | 0.651 | 7.838 | -2.337 |
S.W.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 36 | 1,464 | 1,065 | -109.82767 | 26.746 | 298.15 | 0.816 | 9.719 | -2.898 |
L.P.P.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 29 | 368 | 68 | -89.44507 | 13.848 | 298.15 | 0.557 | 10.16 | -3.029 |
G.W.y.A | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 62 | 35 | 451 | 218 | -102.40548 | 10.919 | 298.15 | 0.716 | 10.36 | -3.089 |
Q.P.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 29 | 398 | 198 | -91.79524 | 43.499 | 298.15 | 0.898 | 6.845 | -2.041 |
A.N.A.G | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 41 | 22 | 66 | 14 | -70.46774 | 75 | 298.15 | 0.303 | 5.953 | -1.775 |
V.I.MeA.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](C)N(C)C1=O | 4 | 58 | 26 | 2,250 | 108 | -82.9716 | 69.38 | 298.15 | 0.275 | 12.87 | -3.837 |
f.A.f.T | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 64 | 34 | 908 | 161 | -100.98852 | 27.85 | 298.15 | 0.547 | 11.369 | -3.39 |
S.L.F.V | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 1,838 | 454 | -98.7595 | 25.548 | 298.15 | 0.471 | 12.807 | -3.819 |
N.MeF.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 73 | 37 | 2,817 | 1,311 | -114.01666 | 26.65 | 298.15 | 0.711 | 12.289 | -3.664 |
F.C.G.q | NC(=O)CC[C@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 30 | 686 | 507 | -91.7672 | 24.187 | 298.15 | 1.185 | 8.168 | -2.435 |
V.MeG.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 53 | 25 | 1,379 | 139 | -80.7051 | 70.703 | 298.15 | 0.206 | 10.489 | -3.127 |
Q.q.MeI.l | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 75 | 35 | 1,700 | 621 | -111.80388 | 59.434 | 298.15 | 0.266 | 11.652 | -3.474 |
V.N.Mes.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 30 | 3,516 | 928 | -96.699 | 14.894 | 298.15 | 0.561 | 12.775 | -3.809 |
Y.I.F.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 2,503 | 953 | -116.98922 | 8.776 | 298.15 | 0.714 | 12.967 | -3.866 |
MeF.L.L.n | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 75 | 36 | 3,709 | 1,180 | -110.68951 | 26.531 | 298.15 | 0.587 | 13.491 | -4.022 |
MeN.G.MeQ.P | CN1C(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]1CCC(N)=O | 4 | 58 | 30 | 414 | 75 | -94.9578 | 62.589 | 298.15 | 0.534 | 7.084 | -2.112 |
MeW.N.A.q | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 68 | 37 | 1,698 | 853 | -112.26086 | 19.916 | 298.15 | 0.449 | 9.075 | -2.706 |
S.T.q.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 59 | 30 | 933 | 206 | -98.49958 | 48.29 | 298.15 | 0.474 | 8.662 | -2.583 |
S.F.C.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 53 | 29 | 626 | 418 | -90.23014 | 16.061 | 298.15 | 0.933 | 8.137 | -2.426 |
C.Q.Q.L | CC(C)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 | 64 | 32 | 2,507 | 1,503 | -102.37799 | 9.284 | 298.15 | 1.014 | 12.485 | -3.722 |
p.p.p.V | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 4 | 58 | 28 | 152 | 32 | -86.27595 | 31.072 | 298.15 | 0.472 | 8.27 | -2.466 |
I.S.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 59 | 27 | 1,257 | 168 | -87.03646 | 42.057 | 298.15 | 0.345 | 11.791 | -3.516 |
I.n.T.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 1,404 | 396 | -87.20146 | 25.903 | 298.15 | 0.714 | 11.124 | -3.317 |
Y.G.n.N | NC(=O)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 32 | 617 | 428 | -99.09219 | 28.162 | 298.15 | 1.418 | 8.641 | -2.576 |
q.N.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 61 | 31 | 695 | 263 | -100.03735 | 76.524 | 298.15 | 0.267 | 7.974 | -2.377 |
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