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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
a.Met.W.T | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N1C | 4 | 65 | 34 | 2,019 | 544 | -104.23745 | 29.896 | 298.15 | 0.48 | 12.101 | -3.608 |
C.N.MeF.MeF | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 71 | 38 | 1,174 | 279 | -112.98693 | 32.907 | 298.15 | 0.425 | 10.637 | -3.172 |
Y.V.MeG.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C1=O | 4 | 61 | 32 | 1,454 | 302 | -98.93507 | 23.38 | 298.15 | 0.54 | 11.385 | -3.394 |
W.MeW.F.y | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 92 | 52 | 3,322 | 1,494 | -146.25612 | 3.354 | 298.15 | 0.749 | 14.19 | -4.231 |
G.I.N.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 50 | 25 | 662 | 84 | -79.96549 | 26.79 | 298.15 | 0.433 | 10.46 | -3.119 |
C.F.Mey.N | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 69 | 38 | 1,909 | 976 | -113.89987 | 24.412 | 298.15 | 0.767 | 10.283 | -3.066 |
C.C.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 28 | 962 | 704 | -90.5258 | 9.346 | 298.15 | 0.862 | 9.777 | -2.915 |
N.T.G.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O | 4 | 42 | 23 | 171 | 87 | -74.53043 | 72.392 | 298.15 | 0.442 | 4.307 | -1.284 |
MeT.MeT.MeC.Mes | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 62 | 30 | 2,166 | 323 | -98.40641 | 56.872 | 298.15 | 0.485 | 12.225 | -3.645 |
G.T.C.Q | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 26 | 187 | 105 | -84.11573 | 28.386 | 298.15 | 0.432 | 6.134 | -1.829 |
L.G.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 4 | 55 | 25 | 1,207 | 92 | -79.80794 | 41.942 | 298.15 | 0.416 | 12.529 | -3.735 |
Mew.G.Mew.A | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 71 | 39 | 1,376 | 312 | -112.39812 | 5.803 | 298.15 | 0.382 | 13.478 | -4.019 |
V.A.C.MeG | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 47 | 23 | 1,453 | 188 | -73.55269 | 16.105 | 298.15 | 0.408 | 11.881 | -3.542 |
I.G.Mey.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 4 | 57 | 29 | 929 | 136 | -89.26676 | 43.787 | 298.15 | 0.543 | 11.105 | -3.311 |
N.A.Y.Meq | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 1,893 | 832 | -108.59627 | 27.765 | 298.15 | 0.675 | 10.548 | -3.145 |
Y.I.Met.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 68 | 34 | 3,789 | 1,556 | -106.89791 | 21.109 | 298.15 | 0.467 | 13.074 | -3.898 |
V.T.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 29 | 1,906 | 309 | -92.36476 | 25.815 | 298.15 | 0.486 | 12.718 | -3.792 |
W.V.MeL.P | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 76 | 37 | 4,100 | 994 | -110.92964 | 15.79 | 298.15 | 0.507 | 14.525 | -4.331 |
G.MeG.MeF.MeF | CN1CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC1=O | 4 | 63 | 33 | 773 | 46 | -96.9202 | 56.948 | 298.15 | 0.383 | 11.294 | -3.367 |
C.q.W.C | NC(=O)CC[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 35 | 1,973 | 1,924 | -105.92393 | 2.755 | 298.15 | 1.332 | 11.602 | -3.459 |
F.MeV.I.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 85 | 42 | 5,237 | 744 | -123.65783 | 13.585 | 298.15 | 0.449 | 15.362 | -4.58 |
A.MeQ.Mef.MeT | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 70 | 35 | 3,326 | 411 | -108.41737 | 47.323 | 298.15 | 0.366 | 13.701 | -4.085 |
Mei.I.T.W | 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](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 79 | 38 | 5,274 | 1,917 | -116.00255 | 21.366 | 298.15 | 0.56 | 14.385 | -4.289 |
C.C.Y.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 32 | 1,061 | 929 | -99.08956 | 12.334 | 298.15 | 1.44 | 8.986 | -2.679 |
S.Meq.MeV.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 69 | 32 | 2,946 | 138 | -103.02957 | 85.339 | 298.15 | 0.227 | 12.328 | -3.676 |
T.G.N.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 42 | 23 | 145 | 63 | -74.53278 | 51.502 | 298.15 | 0.527 | 5.267 | -1.57 |
MeC.N.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 1,995 | 467 | -94.87419 | 10.806 | 298.15 | 0.479 | 11.401 | -3.399 |
S.MeN.I.F | 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)NC1=O | 4 | 67 | 34 | 1,876 | 832 | -105.24796 | 16.918 | 298.15 | 0.529 | 11.769 | -3.509 |
F.l.A.Mec | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC1=O | 4 | 63 | 31 | 3,107 | 642 | -94.77646 | 19.954 | 298.15 | 0.723 | 14.003 | -4.175 |
A.F.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 70 | 37 | 1,241 | 390 | -107.82847 | 38.471 | 298.15 | 0.61 | 11.626 | -3.466 |
C.Q.A.S | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 26 | 805 | 486 | -84.10955 | 26.977 | 298.15 | 1.047 | 8.295 | -2.473 |
i.Y.L.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 35 | 3,760 | 1,181 | -108.27713 | 30.339 | 298.15 | 0.495 | 13.722 | -4.091 |
S.L.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 29 | 1,968 | 609 | -92.35932 | 26.474 | 298.15 | 0.621 | 11.408 | -3.401 |
G.Y.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 64 | 33 | 1,065 | 519 | -102.10029 | 18.639 | 298.15 | 0.404 | 9.263 | -2.762 |
T.V.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 30 | 2,479 | 340 | -96.54484 | 42.879 | 298.15 | 0.48 | 13.522 | -4.031 |
C.Q.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 29 | 1,475 | 1,018 | -92.79247 | 12.224 | 298.15 | 0.844 | 10.865 | -3.239 |
Mec.Y.MeS.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 71 | 35 | 4,645 | 1,026 | -109.23642 | 14.942 | 298.15 | 0.712 | 14.763 | -4.402 |
P.V.Mef.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 67 | 33 | 1,028 | 75 | -99.00908 | 31.542 | 298.15 | 0.47 | 11.509 | -3.431 |
MeC.W.G.w | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 4 | 69 | 39 | 2,073 | 1,505 | -112.47355 | 4.208 | 298.15 | 1.218 | 12.555 | -3.743 |
Mev.Y.W.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 83 | 42 | 4,660 | 1,181 | -124.56628 | 12.787 | 298.15 | 0.612 | 14.486 | -4.319 |
T.A.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 27 | 974 | 96 | -86.03031 | 47.406 | 298.15 | 0.417 | 11.101 | -3.31 |
Q.A.P.Mef | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 33 | 1,651 | 405 | -100.17821 | 6.935 | 298.15 | 0.617 | 13.11 | -3.909 |
V.Mev.W.MeV | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 78 | 37 | 4,894 | 263 | -111.94226 | 18.405 | 298.15 | 0.348 | 15.486 | -4.617 |
A.T.Mec.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 33 | 2,328 | 1,120 | -100.24835 | 19.508 | 298.15 | 0.911 | 11.922 | -3.554 |
S.MeN.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C1=O | 4 | 61 | 30 | 2,304 | 672 | -95.68742 | 20.409 | 298.15 | 0.736 | 12.019 | -3.583 |
W.I.T.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 34 | 3,406 | 1,102 | -103.33477 | 24.183 | 298.15 | 0.631 | 12.959 | -3.864 |
C.P.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 60 | 28 | 1,854 | 339 | -88.3761 | 26.096 | 298.15 | 0.704 | 11.83 | -3.527 |
Y.V.MeF.Y | CC(C)[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 | 81 | 43 | 3,575 | 1,117 | -126.29259 | 11.44 | 298.15 | 0.631 | 13.798 | -4.114 |
Q.P.N.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 36 | 492 | 353 | -110.76104 | 17.865 | 298.15 | 0.777 | 7.404 | -2.208 |
MeW.N.Q.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 46 | 1,501 | 1,122 | -134.89114 | 12.361 | 298.15 | 0.892 | 9.326 | -2.781 |
MeV.A.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC1=O | 4 | 59 | 27 | 2,612 | 175 | -87.03718 | 32.063 | 298.15 | 0.407 | 12.688 | -3.783 |
V.S.G.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 48 | 24 | 310 | 66 | -76.52691 | 43.253 | 298.15 | 0.251 | 6.873 | -2.049 |
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 | 1,323 | 68 | -79.81322 | 49.318 | 298.15 | 0.437 | 11.845 | -3.532 |
F.Mec.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 2,581 | 832 | -95.66871 | 16.089 | 298.15 | 0.516 | 12.531 | -3.736 |
C.Y.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 1,399 | 590 | -95.68436 | 12.196 | 298.15 | 0.764 | 12.48 | -3.721 |
W.L.Mes.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 73 | 36 | 4,088 | 1,876 | -109.66736 | 12.433 | 298.15 | 0.679 | 13.478 | -4.018 |
Y.S.W.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 75 | 40 | 2,528 | 1,101 | -119.13231 | 19.198 | 298.15 | 0.496 | 12.571 | -3.748 |
F.MeG.V.C | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 29 | 2,020 | 472 | -88.43987 | 13.447 | 298.15 | 0.528 | 12.442 | -3.71 |
Mei.P.W.MeF | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 83 | 42 | 3,992 | 1,127 | -122.6448 | 20.001 | 298.15 | 0.673 | 13.916 | -4.149 |
I.P.MeV.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 79 | 38 | 3,877 | 761 | -114.09358 | 18.884 | 298.15 | 0.667 | 14.259 | -4.251 |
l.S.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 63 | 29 | 3,132 | 921 | -92.36285 | 24.453 | 298.15 | 0.736 | 13.22 | -3.942 |
S.V.N.C | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 27 | 741 | 288 | -87.27702 | 36.062 | 298.15 | 0.534 | 7.943 | -2.368 |
p.N.F.C | NC(=O)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 32 | 765 | 572 | -97.09445 | 7.188 | 298.15 | 1.11 | 10.33 | -3.08 |
C.L.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 5,158 | 2,793 | -99.04826 | 10.117 | 298.15 | 0.939 | 12.942 | -3.859 |
MeC.Q.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 74 | 38 | 2,928 | 1,560 | -115.34751 | 10.427 | 298.15 | 0.752 | 11.946 | -3.562 |
I.T.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 31 | 2,367 | 620 | -99.87021 | 57.937 | 298.15 | 0.509 | 11.047 | -3.294 |
L.F.T.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 33 | 3,733 | 931 | -100.9203 | 15.722 | 298.15 | 1.087 | 13.453 | -4.011 |
Q.G.MeA.Y | C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 4 | 58 | 31 | 425 | 200 | -95.76445 | 29.871 | 298.15 | 0.373 | 9.277 | -2.766 |
C.q.p.t | C[C@H](O)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 29 | 735 | 399 | -92.60997 | 30.616 | 298.15 | 1.038 | 8.015 | -2.39 |
Met.l.N.Y | CC(C)C[C@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 71 | 36 | 3,326 | 876 | -112.50458 | 31.08 | 298.15 | 0.688 | 11.95 | -3.563 |
I.V.MeS.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 31 | 2,734 | 268 | -99.86189 | 53.092 | 298.15 | 0.362 | 12.682 | -3.781 |
N.MeI.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 1,755 | 321 | -99.86346 | 62.142 | 298.15 | 0.323 | 11.728 | -3.497 |
S.s.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 30 | 597 | 281 | -94.21978 | 40.381 | 298.15 | 0.711 | 7.744 | -2.309 |
MeF.S.W.MeW | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 85 | 47 | 2,705 | 1,398 | -134.51114 | 25.728 | 298.15 | 0.914 | 11.503 | -3.43 |
C.I.T.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 3,150 | 1,414 | -90.35953 | 14.1 | 298.15 | 0.622 | 12.445 | -3.711 |
V.n.F.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 61 | 32 | 949 | 342 | -98.92219 | 23.15 | 298.15 | 0.595 | 10.528 | -3.139 |
Mec.A.W.G | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 55 | 30 | 1,270 | 543 | -89.84558 | 15.021 | 298.15 | 1.023 | 11.56 | -3.447 |
Y.S.i.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 70 | 34 | 2,241 | 591 | -106.00159 | 26.143 | 298.15 | 0.596 | 12.818 | -3.822 |
T.I.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 30 | 2,367 | 540 | -95.52894 | 18.998 | 298.15 | 0.517 | 13.092 | -3.903 |
I.F.A.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 31 | 3,632 | 747 | -94.77201 | 18.198 | 298.15 | 0.578 | 13.756 | -4.101 |
N.C.V.t | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 55 | 28 | 1,015 | 331 | -90.45106 | 73.602 | 298.15 | 0.46 | 8.619 | -2.57 |
P.N.P.MeN | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CC(N)=O | 4 | 59 | 31 | 93 | 32 | -97.12741 | 53.353 | 298.15 | 0.418 | 4.831 | -1.44 |
q.I.f.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 2,174 | 1,017 | -105.25791 | 30.53 | 298.15 | 0.769 | 10.561 | -3.149 |
T.Q.w.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 34 | 904 | 615 | -103.49887 | 8.673 | 298.15 | 0.752 | 9.561 | -2.851 |
MeQ.T.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 36 | 2,205 | 774 | -113.4006 | 28.641 | 298.15 | 0.993 | 11.438 | -3.41 |
P.Mef.I.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 79 | 39 | 4,316 | 312 | -114.9052 | 13.794 | 298.15 | 0.472 | 14.933 | -4.452 |
G.N.I.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 60 | 31 | 1,233 | 396 | -94.85236 | 18.03 | 298.15 | 0.723 | 11.569 | -3.449 |
Q.q.Y.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 72 | 39 | 326 | 243 | -121.43272 | 14.779 | 298.15 | 0.763 | 7.733 | -2.305 |
L.i.C.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 27 | 2,353 | 574 | -86.22242 | 14.524 | 298.15 | 0.757 | 13.254 | -3.952 |
L.N.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 38 | 2,331 | 1,181 | -115.26516 | 30.506 | 298.15 | 0.653 | 12.017 | -3.583 |
C.V.Q.T | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 29 | 1,252 | 412 | -93.61687 | 36.709 | 298.15 | 0.467 | 9.4 | -2.803 |
MeS.MeA.C.MeN | C[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 55 | 28 | 1,407 | 179 | -90.4418 | 37.789 | 298.15 | 0.387 | 11.328 | -3.378 |
L.C.Mef.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 72 | 34 | 5,881 | 1,893 | -104.27275 | 12.497 | 298.15 | 0.682 | 15.016 | -4.477 |
T.P.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 31 | 1,064 | 304 | -95.49755 | 19.391 | 298.15 | 0.783 | 11.261 | -3.358 |
Mef.f.MeI.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 84 | 40 | 6,075 | 844 | -119.07683 | 10.141 | 298.15 | 0.48 | 15.622 | -4.658 |
l.Mes.l.T | CC(C)C[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 30 | 4,017 | 1,106 | -97.43957 | 22.638 | 298.15 | 0.555 | 13.432 | -4.005 |
C.P.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 1,472 | 465 | -93.76811 | 21.547 | 298.15 | 0.87 | 11.34 | -3.381 |
P.N.Men.Men | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 4 | 62 | 33 | 691 | 171 | -104.6136 | 68.855 | 298.15 | 0.697 | 7.444 | -2.22 |
MeY.I.L.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 83 | 41 | 3,279 | 991 | -124.06985 | 10.521 | 298.15 | 0.667 | 14.436 | -4.304 |
Q.Q.P.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 29 | 190 | 187 | -91.79249 | 56.715 | 298.15 | 0.863 | 4.019 | -1.198 |
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