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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
S.a.MeN.G | C[C@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 45 | 24 | 333 | 78 | -77.69472 | 44.669 | 298.15 | 0.559 | 7.841 | -2.338 |
S.Mei.c.C | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 55 | 27 | 1,306 | 551 | -87.18926 | 47.246 | 298.15 | 0.586 | 9.847 | -2.936 |
S.Men.Y.w | CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CC(N)=O | 4 | 73 | 41 | 2,055 | 1,248 | -122.46062 | 7.239 | 298.15 | 0.958 | 11.624 | -3.466 |
C.p.MeS.P | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CO | 4 | 53 | 27 | 466 | 217 | -85.09762 | 17.438 | 298.15 | 1.026 | 9.091 | -2.711 |
A.W.C.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 52 | 29 | 553 | 369 | -86.68216 | 9.167 | 298.15 | 0.914 | 9.994 | -2.98 |
I.S.N.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 2,101 | 1,049 | -106.16048 | 12.682 | 298.15 | 0.833 | 12.399 | -3.697 |
Mel.p.W.Q | CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 77 | 39 | 2,857 | 1,275 | -117.42721 | 16.037 | 298.15 | 0.855 | 11.88 | -3.542 |
P.Mec.W.Mel | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 74 | 37 | 5,265 | 1,759 | -111.00501 | 1.736 | 298.15 | 0.637 | 15.123 | -4.509 |
I.P.Mec.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 3,192 | 1,168 | -88.45154 | 4.632 | 298.15 | 1.018 | 13.377 | -3.988 |
I.s.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 68 | 30 | 2,979 | 716 | -96.53868 | 39.247 | 298.15 | 0.463 | 12.689 | -3.783 |
Q.Q.P.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 31 | 293 | 291 | -99.02564 | 46.404 | 298.15 | 1.039 | 5.007 | -1.493 |
Mef.I.F.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 86 | 45 | 4,134 | 1,677 | -129.04565 | 16.244 | 298.15 | 0.795 | 13.741 | -4.097 |
Y.Q.MeV.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 78 | 41 | 2,920 | 1,080 | -124.23518 | 15.36 | 298.15 | 0.476 | 11.785 | -3.514 |
W.L.c.Q | CC(C)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 | 71 | 37 | 2,163 | 1,635 | -112.18088 | 16.061 | 298.15 | 1.001 | 11.351 | -3.384 |
Mel.N.N.Mey | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 74 | 38 | 2,628 | 442 | -118.09609 | 51.66 | 298.15 | 0.666 | 11.23 | -3.348 |
Mes.S.V.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC1=O | 4 | 51 | 25 | 1,164 | 189 | -81.59895 | 86.518 | 298.15 | 0.288 | 9.419 | -2.808 |
L.F.V.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 34 | 2,633 | 678 | -104.35744 | 23.624 | 298.15 | 0.746 | 13.132 | -3.915 |
S.Q.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 667 | 266 | -93.61417 | 37.603 | 298.15 | 0.454 | 7.829 | -2.334 |
S.A.W.Y | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 37 | 587 | 316 | -109.63507 | 62.015 | 298.15 | 0.841 | 7.328 | -2.185 |
Mew.Mew.Mew.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 102 | 57 | 4,864 | 1,874 | -160.32735 | 11.975 | 298.15 | 0.964 | 13.758 | -4.102 |
Mei.MeA.MeN.G | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(N)=O)C(=O)NCC(=O)N1C | 4 | 59 | 28 | 1,755 | 44 | -89.46163 | 71.704 | 298.15 | 0.255 | 12.175 | -3.63 |
L.f.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](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 1,160 | 576 | -110.85574 | 22.029 | 298.15 | 0.461 | 9.926 | -2.959 |
Met.A.t.Q | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 58 | 29 | 1,650 | 357 | -94.43873 | 58.157 | 298.15 | 0.373 | 10.202 | -3.042 |
A.Q.S.MeS | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 52 | 27 | 493 | 153 | -88.09498 | 90.968 | 298.15 | 0.244 | 5.371 | -1.602 |
MeS.G.F.Meq | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 61 | 32 | 762 | 208 | -98.9163 | 55.33 | 298.15 | 0.36 | 8.125 | -2.422 |
Y.i.W.P | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 41 | 2,867 | 1,391 | -120.3951 | 11.979 | 298.15 | 0.832 | 12.241 | -3.65 |
Mei.Y.Mel.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](CC(C)C)C(=O)N1C | 4 | 87 | 39 | 5,571 | 971 | -120.92713 | 57.652 | 298.15 | 0.316 | 14.679 | -4.376 |
P.Y.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 33 | 2,222 | 528 | -100.93214 | 37.19 | 298.15 | 0.667 | 12.146 | -3.621 |
S.F.A.MeQ | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 61 | 32 | 1,558 | 538 | -98.91801 | 34.44 | 298.15 | 0.474 | 9.448 | -2.817 |
MeT.F.MeQ.G | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 4 | 64 | 33 | 1,620 | 303 | -102.08506 | 42.703 | 298.15 | 0.738 | 11.679 | -3.482 |
T.L.Y.C | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 33 | 2,668 | 753 | -102.91781 | 6.154 | 298.15 | 0.711 | 13.966 | -4.164 |
G.f.Mec.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 60 | 30 | 2,871 | 879 | -91.60346 | 25.061 | 298.15 | 0.955 | 12.953 | -3.862 |
L.W.N.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 38 | 1,274 | 822 | -115.42745 | 13.918 | 298.15 | 0.656 | 10.482 | -3.125 |
Mef.W.p.A | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 71 | 38 | 808 | 202 | -109.9876 | 12.518 | 298.15 | 0.644 | 11.912 | -3.551 |
V.Q.G.a | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 50 | 25 | 1,154 | 187 | -79.96809 | 16.709 | 298.15 | 0.63 | 11.516 | -3.433 |
MeV.MeI.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 36 | 5,440 | 889 | -110.5184 | 6.386 | 298.15 | 0.28 | 15.342 | -4.574 |
Met.Q.T.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 65 | 32 | 2,051 | 656 | -104.83088 | 58.67 | 298.15 | 0.425 | 10.443 | -3.114 |
F.N.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 35 | 173 | 110 | -106.68362 | 68.585 | 298.15 | 0.556 | 3.988 | -1.189 |
Y.C.P.Mes | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 4 | 60 | 32 | 1,264 | 691 | -98.73869 | 11.991 | 298.15 | 0.956 | 10.978 | -3.273 |
A.Q.S.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 45 | 24 | 249 | 119 | -77.69872 | 82.911 | 298.15 | 0.455 | 4.079 | -1.216 |
a.Mef.Y.Mef | C[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 77 | 41 | 2,968 | 400 | -119.04667 | 26.104 | 298.15 | 0.655 | 13.843 | -4.127 |
MeY.MeQ.MeA.F | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 77 | 40 | 3,495 | 483 | -120.15309 | 31.291 | 298.15 | 0.728 | 12.476 | -3.72 |
MeF.F.F.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 83 | 45 | 2,675 | 698 | -126.69088 | 7.516 | 298.15 | 0.518 | 13.421 | -4.001 |
q.MeT.N.Q | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 65 | 34 | 363 | 115 | -109.69563 | 55.177 | 298.15 | 0.57 | 7.458 | -2.223 |
t.MeN.S.MeY | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 66 | 35 | 2,321 | 742 | -110.22625 | 28.783 | 298.15 | 0.482 | 11.558 | -3.446 |
C.N.Mel.V | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 63 | 30 | 1,483 | 418 | -95.88391 | 38.615 | 298.15 | 0.397 | 10.777 | -3.213 |
N.W.P.MeN | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 4 | 69 | 38 | 551 | 309 | -114.42684 | 21.107 | 298.15 | 0.845 | 8.105 | -2.416 |
N.G.Q.W | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 35 | 548 | 545 | -105.926 | 11.34 | 298.15 | 1.025 | 7.759 | -2.313 |
I.l.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 68 | 30 | 4,350 | 1,174 | -95.72203 | 15.021 | 298.15 | 0.815 | 14.303 | -4.264 |
Y.L.MeS.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 4 | 74 | 38 | 3,874 | 929 | -114.55724 | 11.094 | 298.15 | 0.702 | 13.942 | -4.157 |
Q.G.G.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC1=O | 4 | 52 | 29 | 265 | 177 | -89.42951 | 15.258 | 298.15 | 0.617 | 7.179 | -2.141 |
G.p.MeA.G | C[C@H]1C(=O)NCC(=O)NCC(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 41 | 21 | 47 | 6 | -66.12488 | 91.248 | 298.15 | 0.13 | 4.983 | -1.486 |
Met.P.L.F | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 34 | 3,494 | 905 | -104.08334 | 11.6 | 298.15 | 0.743 | 14.147 | -4.218 |
Mel.N.P.p | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 64 | 31 | 1,102 | 163 | -96.95327 | 51.29 | 298.15 | 0.633 | 9.921 | -2.958 |
L.Mei.L.Q | 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](CC(C)C)C(=O)N1C | 4 | 77 | 34 | 6,845 | 2,377 | -108.46798 | 25.423 | 298.15 | 0.684 | 14.468 | -4.314 |
P.p.Y.G | O=C1NCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 56 | 30 | 68 | 42 | -90.42021 | 22.097 | 298.15 | 0.553 | 6.231 | -1.858 |
Q.Met.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 36 | 815 | 338 | -109.83597 | 52.85 | 298.15 | 0.441 | 9.292 | -2.77 |
W.S.MeI.I | 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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 37 | 4,471 | 1,954 | -112.83022 | 35.425 | 298.15 | 0.64 | 13.006 | -3.878 |
L.n.Y.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 68 | 36 | 1,884 | 1,116 | -111.76334 | 24.329 | 298.15 | 0.947 | 10.344 | -3.084 |
Meq.MeW.G.P | CN1C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 68 | 36 | 1,059 | 273 | -107.9253 | 24.547 | 298.15 | 0.685 | 9.45 | -2.818 |
F.F.MeW.MeW | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 94 | 52 | 1,897 | 768 | -145.3382 | 23.18 | 298.15 | 0.598 | 11.134 | -3.32 |
MeQ.W.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 80 | 41 | 3,043 | 2,000 | -124.92519 | 44.988 | 298.15 | 0.922 | 11.223 | -3.346 |
S.L.Men.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 58 | 29 | 2,489 | 1,046 | -94.42357 | 15.459 | 298.15 | 0.676 | 11.919 | -3.554 |
MeW.q.L.T | 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]([C@@H](C)O)NC1=O | 4 | 77 | 39 | 1,919 | 493 | -119.33835 | 35.289 | 298.15 | 0.385 | 11.352 | -3.385 |
P.T.I.T | CC[C@H](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 | 61 | 29 | 2,525 | 522 | -93.26531 | 27.532 | 298.15 | 0.82 | 13.037 | -3.887 |
A.Mey.w.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 79 | 44 | 2,863 | 970 | -127.69991 | 5.94 | 298.15 | 0.864 | 14.243 | -4.247 |
S.Q.MeC.A | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 27 | 428 | 102 | -87.28088 | 82.993 | 298.15 | 0.3 | 5.743 | -1.712 |
C.i.MeG.MeT | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CN(C)C1=O | 4 | 57 | 27 | 2,746 | 311 | -87.1168 | 16.328 | 298.15 | 0.517 | 12.889 | -3.843 |
T.n.MeQ.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 55 | 29 | 1,052 | 379 | -93.69473 | 52.375 | 298.15 | 0.838 | 8.458 | -2.522 |
Mec.w.MeI.w | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 84 | 44 | 5,605 | 2,292 | -128.31285 | 14.494 | 298.15 | 0.79 | 14.614 | -4.357 |
I.A.G.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@H](C)NC1=O | 4 | 58 | 26 | 2,073 | 179 | -82.96963 | 22.465 | 298.15 | 0.381 | 13.651 | -4.07 |
f.Q.MeW.MeW | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 91 | 50 | 1,137 | 483 | -143.28091 | 40.308 | 298.15 | 0.491 | 9.191 | -2.74 |
T.T.MeS.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 53 | 27 | 747 | 233 | -89.72937 | 49.306 | 298.15 | 0.541 | 9.605 | -2.864 |
Mec.C.V.Met | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 58 | 28 | 3,018 | 631 | -90.3608 | 23.297 | 298.15 | 0.764 | 12.51 | -3.73 |
q.f.l.F | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 39 | 2,713 | 1,162 | -116.08094 | 12.986 | 298.15 | 0.709 | 12.375 | -3.69 |
MeN.MeL.Meq.MeA | CC(C)C[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 72 | 34 | 3,669 | 192 | -108.62353 | 67.391 | 298.15 | 0.375 | 13.258 | -3.953 |
Y.MeI.Q.G | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 67 | 34 | 2,937 | 897 | -105.26492 | 36.118 | 298.15 | 0.865 | 12.633 | -3.766 |
T.Mec.s.MeL | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N[C@H](CO)C(=O)N1C | 4 | 61 | 29 | 3,116 | 1,091 | -94.34288 | 39.213 | 298.15 | 0.64 | 11.988 | -3.574 |
q.F.G.Mey | CN1C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 68 | 37 | 1,197 | 454 | -110.65194 | 20.014 | 298.15 | 0.481 | 9.379 | -2.796 |
I.V.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 61 | 27 | 1,794 | 54 | -86.14476 | 22.886 | 298.15 | 0.212 | 13.955 | -4.161 |
N.W.A.Q | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 36 | 596 | 432 | -109.0959 | 30.146 | 298.15 | 1.016 | 7.972 | -2.377 |
Mel.L.w.V | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 38 | 6,944 | 2,573 | -115.10972 | 8.805 | 298.15 | 0.705 | 15.182 | -4.526 |
G.MeT.w.Men | C[C@@H](O)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(N)=O)C(=O)NCC(=O)N1C | 4 | 65 | 35 | 2,151 | 597 | -106.66484 | 17.846 | 298.15 | 0.657 | 12.171 | -3.629 |
S.S.MeT.c | C[C@@H](O)[C@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 50 | 26 | 1,296 | 529 | -85.74246 | 28.316 | 298.15 | 0.831 | 9.658 | -2.88 |
S.W.Mec.a | C[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 32 | 1,830 | 1,069 | -97.07382 | 18.563 | 298.15 | 0.833 | 10.504 | -3.132 |
Men.T.s.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 61 | 30 | 2,816 | 796 | -97.5984 | 22.244 | 298.15 | 0.69 | 12.721 | -3.793 |
MeL.V.T.T | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 66 | 30 | 3,163 | 492 | -97.44099 | 31.294 | 298.15 | 0.47 | 13.033 | -3.886 |
q.G.T.S | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 26 | 401 | 230 | -84.93076 | 39.504 | 298.15 | 0.949 | 7.209 | -2.149 |
Mew.F.t.Q | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 78 | 42 | 2,638 | 1,334 | -124.7242 | 21.246 | 298.15 | 0.74 | 11.065 | -3.299 |
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 | 1,853 | 483 | -110.48733 | 16.974 | 298.15 | 0.49 | 12.89 | -3.843 |
W.F.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 77 | 40 | 2,478 | 1,162 | -116.31546 | 9.79 | 298.15 | 0.927 | 12.657 | -3.774 |
W.Mei.G.V | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 69 | 34 | 2,272 | 641 | -102.434 | 34.562 | 298.15 | 0.586 | 12.92 | -3.852 |
N.W.MeV.F | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 77 | 41 | 2,109 | 907 | -120.65219 | 26.56 | 298.15 | 0.708 | 12.379 | -3.691 |
Mew.y.A.P | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 72 | 39 | 1,049 | 309 | -114.06669 | 13.909 | 298.15 | 0.693 | 11.849 | -3.533 |
f.MeA.P.Mes | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 61 | 31 | 996 | 104 | -94.58863 | 30.94 | 298.15 | 0.48 | 11.824 | -3.525 |
MeW.y.Men.G | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H]1CC(N)=O | 4 | 72 | 40 | 2,105 | 689 | -118.39752 | 9.349 | 298.15 | 0.553 | 12.297 | -3.666 |
Met.C.A.c | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 49 | 25 | 2,064 | 459 | -80.86289 | 14.119 | 298.15 | 0.579 | 11.772 | -3.51 |
I.C.C.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 26 | 2,791 | 1,120 | -83.20577 | 2.655 | 298.15 | 0.997 | 14.108 | -4.206 |
V.C.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 27 | 1,491 | 362 | -87.1187 | 26.865 | 298.15 | 0.515 | 11.16 | -3.327 |
C.C.C.Mes | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]1CO | 4 | 47 | 25 | 1,421 | 1,002 | -80.93326 | 8.778 | 298.15 | 0.889 | 11.349 | -3.384 |
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