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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
V.W.V.Men | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 37 | 3,723 | 1,470 | -112.099 | 20.618 | 298.15 | 0.508 | 13.412 | -3.999 |
MeS.n.L.V | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 30 | 3,306 | 812 | -96.6994 | 14.096 | 298.15 | 0.488 | 13.333 | -3.975 |
W.MeI.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 89 | 45 | 3,990 | 1,867 | -131.40028 | 36.808 | 298.15 | 0.643 | 13.305 | -3.967 |
I.P.Met.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 31 | 2,280 | 360 | -98.85499 | 12.408 | 298.15 | 0.444 | 12.956 | -3.863 |
C.S.L.Meq | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 61 | 30 | 735 | 231 | -96.78002 | 47.763 | 298.15 | 0.356 | 9.053 | -2.699 |
MeS.F.a.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 4 | 63 | 31 | 2,590 | 435 | -95.58834 | 27.351 | 298.15 | 0.576 | 13.281 | -3.96 |
L.L.N.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 62 | 29 | 3,919 | 889 | -92.63505 | 10.365 | 298.15 | 0.762 | 14.331 | -4.273 |
S.W.MeY.Q | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 76 | 42 | 1,866 | 1,235 | -125.62763 | 9.338 | 298.15 | 0.971 | 11.523 | -3.435 |
G.MeW.MeC.G | CN1C(=O)CNC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 55 | 30 | 1,052 | 367 | -89.84151 | 14.753 | 298.15 | 0.759 | 10.71 | -3.193 |
L.G.MeY.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 4 | 66 | 32 | 2,480 | 381 | -98.76964 | 18.435 | 298.15 | 0.526 | 13.643 | -4.068 |
W.I.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 61 | 32 | 2,159 | 1,278 | -96.18032 | 5.649 | 298.15 | 0.777 | 12.68 | -3.781 |
p.W.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 4 | 63 | 34 | 944 | 670 | -103.22594 | 15.801 | 298.15 | 0.698 | 8.186 | -2.441 |
N.Q.L.MeV | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 69 | 33 | 4,364 | 1,258 | -105.46427 | 34.515 | 298.15 | 0.563 | 12.438 | -3.708 |
Q.Mey.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 43 | 417 | 136 | -128.8044 | 24.753 | 298.15 | 0.219 | 9.013 | -2.687 |
P.i.Y.W | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 41 | 2,715 | 1,371 | -120.3936 | 19.609 | 298.15 | 1.143 | 11.198 | -3.339 |
I.C.T.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 1,598 | 425 | -80.78231 | 12.173 | 298.15 | 0.651 | 11.744 | -3.501 |
Q.MeC.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 29 | 350 | 130 | -94.51279 | 59.599 | 298.15 | 0.385 | 6.683 | -1.993 |
G.Y.F.q | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 65 | 36 | 1,169 | 695 | -107.4871 | 16.767 | 298.15 | 1.164 | 10.198 | -3.04 |
MeY.G.A.MeT | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 58 | 30 | 1,040 | 90 | -93.33258 | 24.188 | 298.15 | 0.225 | 12.7 | -3.787 |
S.t.MeL.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 30 | 3,192 | 682 | -97.43416 | 24.893 | 298.15 | 0.347 | 13.62 | -4.061 |
n.W.MeF.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 80 | 42 | 4,182 | 1,786 | -123.82126 | 9.491 | 298.15 | 0.843 | 14.504 | -4.324 |
T.T.w.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 36 | 2,416 | 746 | -110.5732 | 20.622 | 298.15 | 0.663 | 12.528 | -3.735 |
G.C.Y.MeG | CN1CC(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 4 | 49 | 27 | 456 | 200 | -83.01227 | 31.882 | 298.15 | 0.772 | 8.964 | -2.673 |
Mey.G.G.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)NCC(=O)N1C | 4 | 55 | 29 | 647 | 87 | -90.16557 | 21.476 | 298.15 | 0.311 | 11.32 | -3.375 |
I.Meq.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 69 | 33 | 2,847 | 839 | -105.46474 | 28.836 | 298.15 | 0.326 | 12.292 | -3.665 |
G.A.Q.C | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 45 | 24 | 351 | 175 | -76.88215 | 71.153 | 298.15 | 0.529 | 4.633 | -1.381 |
n.G.S.G | NC(=O)C[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 39 | 22 | 96 | 96 | -71.3595 | 57.528 | 298.15 | 0.544 | 2.923 | -0.872 |
l.Mef.T.T | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 70 | 34 | 2,922 | 548 | -105.99482 | 23.414 | 298.15 | 0.36 | 13.389 | -3.992 |
Mew.t.Mew.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 87 | 45 | 4,819 | 1,338 | -132.30043 | 21.866 | 298.15 | 0.406 | 14.073 | -4.196 |
G.MeC.t.t | C[C@H](O)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)N(C)C(=O)CNC1=O | 4 | 49 | 25 | 1,387 | 286 | -81.68106 | 34.359 | 298.15 | 0.687 | 10.806 | -3.222 |
W.t.C.Met | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 66 | 35 | 3,250 | 1,498 | -107.48261 | 10.271 | 298.15 | 0.899 | 13.485 | -4.02 |
I.T.L.Mes | CC[C@H](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 | 3,415 | 1,094 | -97.43601 | 37.425 | 298.15 | 0.458 | 12.724 | -3.794 |
Q.L.MeS.Men | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 67 | 33 | 3,358 | 1,085 | -106.36002 | 22.331 | 298.15 | 0.664 | 12.622 | -3.763 |
Mew.P.P.a | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 65 | 34 | 971 | 330 | -100.41648 | 6.368 | 298.15 | 0.63 | 11.949 | -3.562 |
L.C.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 59 | 27 | 3,090 | 502 | -86.22198 | 7.946 | 298.15 | 0.64 | 14.237 | -4.245 |
F.MeN.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 3,900 | 1,472 | -120.15175 | 17.608 | 298.15 | 0.713 | 13.724 | -4.092 |
Mes.S.Q.MeQ | CN1C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]1CO | 4 | 62 | 32 | 1,072 | 413 | -104.09169 | 48.642 | 298.15 | 0.714 | 8.19 | -2.442 |
S.l.G.N | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 51 | 26 | 1,094 | 469 | -84.02793 | 16.815 | 298.15 | 0.781 | 10.524 | -3.138 |
MeI.P.MeG.Y | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 67 | 33 | 2,785 | 239 | -100.92853 | 21.4 | 298.15 | 0.478 | 13.626 | -4.063 |
C.N.A.c | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 4 | 46 | 25 | 368 | 191 | -80.12651 | 33.556 | 298.15 | 0.807 | 7.059 | -2.105 |
S.P.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 1,194 | 400 | -88.18786 | 17.632 | 298.15 | 0.733 | 10.27 | -3.062 |
MeV.T.L.MeG | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C1=O | 4 | 62 | 28 | 3,276 | 250 | -90.2087 | 40.29 | 298.15 | 0.575 | 13.362 | -3.984 |
F.W.MeQ.C | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCC(N)=O | 4 | 75 | 41 | 2,657 | 1,682 | -120.73183 | 17.824 | 298.15 | 1.128 | 10.767 | -3.21 |
P.N.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 56 | 30 | 73 | 27 | -95.86489 | 39.105 | 298.15 | 0.28 | 4.987 | -1.487 |
A.y.G.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 28 | 263 | 76 | -87.00625 | 50.172 | 298.15 | 0.278 | 8.043 | -2.398 |
T.MeS.P.MeN | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C1=O | 4 | 59 | 30 | 1,110 | 148 | -96.59609 | 24.517 | 298.15 | 0.441 | 10.745 | -3.204 |
G.V.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 56 | 26 | 1,124 | 144 | -83.87636 | 31.207 | 298.15 | 0.452 | 12.15 | -3.623 |
S.a.S.F | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 28 | 408 | 144 | -86.98984 | 52.18 | 298.15 | 0.53 | 6.625 | -1.975 |
S.MeN.S.t | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 53 | 28 | 323 | 98 | -92.16055 | 47.427 | 298.15 | 0.6 | 7.857 | -2.343 |
S.l.l.p | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O | 4 | 63 | 29 | 2,322 | 565 | -92.36186 | 25.275 | 298.15 | 0.641 | 12.603 | -3.758 |
C.MeA.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 55 | 29 | 1,663 | 442 | -89.34942 | 11.313 | 298.15 | 0.467 | 12.581 | -3.751 |
MeQ.T.MeQ.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 65 | 33 | 685 | 149 | -107.26323 | 83.284 | 298.15 | 0.31 | 7.876 | -2.348 |
Q.S.L.Met | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 64 | 31 | 1,051 | 460 | -100.76559 | 42.515 | 298.15 | 0.448 | 10.476 | -3.123 |
V.Mei.Y.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 70 | 34 | 3,739 | 1,333 | -105.18366 | 15.51 | 298.15 | 0.708 | 13.955 | -4.161 |
S.I.F.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 1,991 | 522 | -92.42232 | 24.124 | 298.15 | 0.419 | 11.698 | -3.488 |
L.MeY.G.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 67 | 34 | 3,524 | 1,396 | -105.26229 | 9.095 | 298.15 | 0.589 | 12.951 | -3.861 |
A.p.MeA.MeQ | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 57 | 28 | 861 | 92 | -88.45665 | 60.986 | 298.15 | 0.352 | 10.389 | -3.098 |
G.F.l.W | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 37 | 1,470 | 543 | -107.82806 | 9.52 | 298.15 | 0.769 | 12.872 | -3.838 |
s.n.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 4 | 61 | 31 | 516 | 251 | -100.03001 | 54.98 | 298.15 | 0.512 | 7.268 | -2.167 |
A.C.C.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 28 | 1,075 | 506 | -85.35025 | 6.469 | 298.15 | 0.717 | 11.402 | -3.4 |
F.W.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 43 | 1,035 | 454 | -123.61457 | 22.254 | 298.15 | 0.927 | 11.027 | -3.288 |
A.V.F.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 1,194 | 265 | -104.16293 | 34.964 | 298.15 | 0.606 | 11.179 | -3.333 |
T.F.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 34 | 1,156 | 438 | -106.15727 | 39.497 | 298.15 | 0.605 | 9.251 | -2.758 |
L.A.T.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 67 | 34 | 1,972 | 698 | -103.33964 | 14.15 | 298.15 | 0.599 | 12.994 | -3.874 |
w.G.F.Y | O=C1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 72 | 41 | 871 | 582 | -117.28984 | 11.18 | 298.15 | 1.058 | 10.653 | -3.176 |
MeA.MeG.I.Meq | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 62 | 29 | 3,395 | 249 | -92.63296 | 47.841 | 298.15 | 0.19 | 12.753 | -3.802 |
P.T.MeN.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 59 | 30 | 1,634 | 309 | -96.59467 | 39.118 | 298.15 | 0.637 | 10.468 | -3.121 |
Men.I.V.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 35 | 3,243 | 829 | -107.52232 | 35.681 | 298.15 | 0.466 | 13.178 | -3.929 |
F.C.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 32 | 3,375 | 876 | -97.94164 | 2.53 | 298.15 | 0.509 | 14.386 | -4.289 |
MeC.Mef.c.Mef | CN1C(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 71 | 37 | 3,871 | 819 | -109.73819 | 22.443 | 298.15 | 0.571 | 12.978 | -3.869 |
y.a.Y.Mev | CC(C)[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 71 | 37 | 2,575 | 404 | -111.40352 | 11.359 | 298.15 | 0.272 | 14.063 | -4.193 |
Mef.MeV.I.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 75 | 36 | 3,037 | 388 | -110.68391 | 45.52 | 298.15 | 0.415 | 13.276 | -3.958 |
T.f.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 33 | 2,124 | 365 | -102.82964 | 44.146 | 298.15 | 0.435 | 12.602 | -3.757 |
V.p.n.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 4 | 58 | 29 | 1,059 | 274 | -92.52905 | 29.288 | 298.15 | 0.522 | 9.93 | -2.961 |
t.A.C.W | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 32 | 1,549 | 689 | -97.08578 | 23.134 | 298.15 | 1.159 | 11.159 | -3.327 |
W.s.i.p | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 4 | 68 | 35 | 1,614 | 757 | -105.48633 | 14.076 | 298.15 | 1.017 | 11.669 | -3.479 |
Mei.S.I.G | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N1C | 4 | 59 | 27 | 2,080 | 351 | -87.03057 | 49.669 | 298.15 | 0.426 | 12.15 | -3.623 |
V.p.t.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]2CCCN2C1=O | 4 | 65 | 33 | 1,228 | 434 | -101.83287 | 34.911 | 298.15 | 0.49 | 10.913 | -3.254 |
S.P.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 46 | 24 | 174 | 71 | -77.42549 | 49.191 | 298.15 | 0.742 | 6.078 | -1.812 |
A.F.S.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 29 | 445 | 150 | -88.25064 | 33.031 | 298.15 | 0.576 | 7.692 | -2.293 |
G.S.MeI.G | CC[C@H](C)[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 4 | 47 | 23 | 504 | 44 | -74.36327 | 59.39 | 298.15 | 0.55 | 9.427 | -2.811 |
T.MeS.C.MeF | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C1=O | 4 | 62 | 32 | 2,219 | 620 | -99.73252 | 30.247 | 298.15 | 0.676 | 11.808 | -3.521 |
Q.T.P.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 34 | 1,008 | 448 | -104.25046 | 18.708 | 298.15 | 0.857 | 9.762 | -2.91 |
I.Q.w.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 841 | 484 | -112.99914 | 17.622 | 298.15 | 0.678 | 10.087 | -3.007 |
Y.Mev.S.N | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 65 | 34 | 2,370 | 799 | -106.16159 | 22.187 | 298.15 | 0.602 | 11.553 | -3.444 |
F.w.G.P | O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccccc1 | 4 | 65 | 36 | 368 | 259 | -103.64776 | 20.536 | 298.15 | 1.161 | 8.414 | -2.509 |
Mew.q.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 75 | 41 | 2,199 | 865 | -121.56454 | 15.392 | 298.15 | 0.767 | 11.911 | -3.551 |
P.C.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 53 | 28 | 678 | 345 | -89.44011 | 18.766 | 298.15 | 0.87 | 8.422 | -2.511 |
L.n.L.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 59 | 28 | 2,393 | 555 | -89.47081 | 12.572 | 298.15 | 0.709 | 13.608 | -4.057 |
S.F.MeQ.G | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]1CCC(N)=O | 4 | 58 | 31 | 1,093 | 546 | -95.74768 | 19.371 | 298.15 | 0.9 | 9.838 | -2.933 |
N.S.Mey.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 35 | 2,751 | 965 | -109.32732 | 17.704 | 298.15 | 0.644 | 12.143 | -3.62 |
l.I.Q.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 32 | 5,003 | 1,828 | -102.13827 | 21.322 | 298.15 | 0.735 | 14.105 | -4.206 |
N.Q.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](CCC(N)=O)C(=O)N1C | 4 | 70 | 36 | 1,264 | 405 | -110.8512 | 52.825 | 298.15 | 0.301 | 9.883 | -2.946 |
P.T.w.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 | 573 | 346 | -104.48511 | 36.738 | 298.15 | 0.849 | 7.015 | -2.092 |
Q.S.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 1,200 | 527 | -95.69197 | 40.293 | 298.15 | 0.768 | 8.743 | -2.607 |
S.T.P.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 53 | 28 | 216 | 114 | -90.25667 | 39.449 | 298.15 | 0.623 | 6.12 | -1.825 |
C.Mew.T.T | C[C@@H](O)[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 | 66 | 35 | 3,410 | 1,591 | -107.48046 | 5.953 | 298.15 | 0.635 | 13.358 | -3.983 |
G.S.MeN.MeN | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 52 | 28 | 240 | 40 | -90.52208 | 89.762 | 298.15 | 0.213 | 5.293 | -1.578 |
P.A.N.F | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 31 | 191 | 62 | -93.84975 | 29.547 | 298.15 | 0.318 | 7.048 | -2.101 |
V.MeV.V.A | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 61 | 27 | 1,688 | 36 | -86.14486 | 91.283 | 298.15 | 0.172 | 12.02 | -3.584 |
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