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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Men.F.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 34 | 1,489 | 394 | -104.24629 | 10.049 | 298.15 | 0.683 | 12.483 | -3.722 |
Mef.W.F.Mec | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]1CS | 4 | 81 | 44 | 5,069 | 1,784 | -125.96075 | 12.475 | 298.15 | 0.958 | 13.814 | -4.119 |
S.L.Q.A | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 1,899 | 815 | -90.36518 | 30.814 | 298.15 | 0.439 | 10.2 | -3.041 |
P.C.A.Y | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 30 | 813 | 294 | -91.51074 | 19.751 | 298.15 | 1.007 | 10.156 | -3.028 |
G.MeF.Q.N | CN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 61 | 33 | 468 | 202 | -101.35102 | 52.405 | 298.15 | 0.586 | 6.805 | -2.029 |
Mel.N.I.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 69 | 32 | 3,869 | 542 | -102.21778 | 37.353 | 298.15 | 0.395 | 12.442 | -3.709 |
MeS.V.P.Mew | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 36 | 2,167 | 494 | -108.65972 | 19.272 | 298.15 | 0.657 | 12.83 | -3.825 |
p.Y.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 4 | 61 | 31 | 1,145 | 355 | -94.59832 | 11.021 | 298.15 | 0.438 | 11.227 | -3.347 |
N.MeS.MeN.l | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 32 | 1,148 | 192 | -103.1932 | 40.402 | 298.15 | 0.434 | 11.351 | -3.384 |
C.MeT.S.MeY | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 63 | 33 | 2,611 | 727 | -103.8096 | 22.725 | 298.15 | 0.79 | 12.209 | -3.64 |
W.F.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 45 | 957 | 646 | -129.21016 | 16.645 | 298.15 | 1.105 | 10.017 | -2.987 |
MeC.T.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 52 | 27 | 903 | 120 | -87.28541 | 35.551 | 298.15 | 0.495 | 10.262 | -3.06 |
Y.Mes.Y.F | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 4 | 76 | 42 | 2,136 | 1,037 | -124.02058 | 8.542 | 298.15 | 1.277 | 12.726 | -3.794 |
F.MeL.S.y | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 74 | 38 | 3,485 | 735 | -114.55885 | 12.28 | 298.15 | 0.572 | 13.599 | -4.054 |
p.P.N.MeS | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H]1CO | 4 | 56 | 29 | 401 | 169 | -91.51331 | 38.903 | 298.15 | 0.998 | 7.404 | -2.208 |
f.G.V.Y | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 34 | 627 | 193 | -100.99438 | 39.147 | 298.15 | 0.414 | 10.472 | -3.122 |
p.Mef.Mef.s | CN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 4 | 71 | 37 | 1,485 | 201 | -109.47232 | 24.17 | 298.15 | 0.645 | 12.097 | -3.607 |
N.s.V.MeA | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 4 | 54 | 27 | 1,293 | 245 | -87.20079 | 29.784 | 298.15 | 0.476 | 11.008 | -3.282 |
A.G.Y.y | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 59 | 33 | 328 | 87 | -98.7406 | 10.236 | 298.15 | 0.619 | 10.159 | -3.029 |
N.S.V.N | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 29 | 504 | 231 | -93.69366 | 64.828 | 298.15 | 0.474 | 6.813 | -2.031 |
L.MeG.s.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)CN(C)C1=O | 4 | 64 | 33 | 1,501 | 544 | -100.16801 | 19.93 | 298.15 | 0.766 | 12.159 | -3.625 |
F.MeV.C.a | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 60 | 30 | 1,336 | 105 | -91.6118 | 40.162 | 298.15 | 0.469 | 12.771 | -3.808 |
L.I.C.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 68 | 30 | 4,298 | 657 | -95.71947 | 20.417 | 298.15 | 0.52 | 14.726 | -4.391 |
P.l.A.MeF | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 66 | 32 | 1,787 | 105 | -96.85017 | 26.323 | 298.15 | 0.544 | 13.612 | -4.058 |
C.MeV.Q.A | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 57 | 28 | 2,067 | 456 | -89.54735 | 24.637 | 298.15 | 0.618 | 11.676 | -3.481 |
F.Mef.l.A | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 72 | 36 | 3,249 | 466 | -106.4149 | 42.235 | 298.15 | 0.68 | 13.724 | -4.092 |
L.V.MeI.MeT | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 74 | 32 | 4,072 | 532 | -102.86831 | 51.639 | 298.15 | 0.311 | 14.194 | -4.232 |
F.N.T.w | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 40 | 1,613 | 996 | -118.38612 | 12.891 | 298.15 | 1.013 | 11.023 | -3.286 |
W.l.q.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 39 | 3,404 | 2,315 | -118.4324 | 40.344 | 298.15 | 0.538 | 12.377 | -3.69 |
Q.MeN.MeC.MeN | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 65 | 34 | 2,093 | 513 | -108.8699 | 40.584 | 298.15 | 0.634 | 10.39 | -3.098 |
V.Q.MeG.MeW | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 36 | 2,587 | 569 | -108.9373 | 12.066 | 298.15 | 0.816 | 12.887 | -3.842 |
F.N.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 34 | 952 | 412 | -104.51862 | 24.195 | 298.15 | 0.344 | 9.712 | -2.896 |
T.w.n.A | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 34 | 637 | 267 | -103.50244 | 31.351 | 298.15 | 0.614 | 8.727 | -2.602 |
Mei.W.w.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 84 | 45 | 2,974 | 1,645 | -131.56507 | 25.596 | 298.15 | 0.877 | 12.035 | -3.588 |
P.T.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 28 | 831 | 205 | -89.08555 | 8.667 | 298.15 | 0.508 | 10.926 | -3.258 |
MeA.MeI.Y.MeV | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 75 | 35 | 5,087 | 303 | -108.26833 | 22.215 | 298.15 | 0.531 | 14.857 | -4.43 |
P.I.W.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 37 | 3,701 | 1,613 | -110.92904 | 29.776 | 298.15 | 0.81 | 12.394 | -3.695 |
T.Mef.N.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 62 | 33 | 1,525 | 506 | -102.16724 | 41.243 | 298.15 | 0.651 | 9.68 | -2.886 |
Y.T.Mec.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 4 | 63 | 33 | 3,216 | 1,391 | -101.90496 | 3.666 | 298.15 | 0.687 | 13.625 | -4.062 |
C.Mes.Y.F | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 4 | 66 | 36 | 2,483 | 1,339 | -108.29833 | 2.888 | 298.15 | 0.715 | 13.304 | -3.967 |
i.Mef.I.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 80 | 36 | 8,109 | 2,944 | -110.52346 | 28.267 | 298.15 | 0.671 | 14.846 | -4.426 |
S.y.V.Mev | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 67 | 33 | 2,854 | 454 | -102.84009 | 20.72 | 298.15 | 0.365 | 12.949 | -3.861 |
Mes.i.V.Q | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 31 | 2,044 | 414 | -99.8688 | 78.814 | 298.15 | 0.32 | 10.171 | -3.032 |
W.Mes.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 34 | 1,552 | 911 | -105.12701 | 17.786 | 298.15 | 0.826 | 10.564 | -3.15 |
y.Men.S.S | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]1CC(N)=O | 4 | 60 | 33 | 1,344 | 758 | -103.89041 | 15.766 | 298.15 | 0.956 | 10.432 | -3.11 |
T.I.n.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 1,019 | 220 | -87.20054 | 28.544 | 298.15 | 0.673 | 11.218 | -3.345 |
Y.Y.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 65 | 35 | 1,382 | 477 | -105.07179 | 14.716 | 298.15 | 0.779 | 11.796 | -3.517 |
S.Mef.F.Y | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 75 | 41 | 2,443 | 1,016 | -119.94206 | 17.025 | 298.15 | 0.752 | 12.397 | -3.696 |
F.N.c.c | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 4 | 56 | 31 | 644 | 448 | -95.01517 | 19.268 | 298.15 | 0.949 | 7.828 | -2.334 |
Q.MeI.L.C | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 69 | 32 | 4,311 | 1,290 | -102.21409 | 12.082 | 298.15 | 0.44 | 12.842 | -3.829 |
MeL.A.C.C | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 54 | 26 | 3,112 | 820 | -83.1288 | 4.639 | 298.15 | 0.611 | 14.193 | -4.232 |
S.MeG.t.T | C[C@H](O)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 49 | 25 | 816 | 144 | -82.50198 | 54.298 | 298.15 | 0.496 | 9.344 | -2.786 |
y.a.I.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 72 | 34 | 4,578 | 732 | -105.10563 | 21.138 | 298.15 | 0.533 | 14.522 | -4.33 |
A.MeS.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC1=O | 4 | 47 | 23 | 925 | 104 | -74.366 | 30.923 | 298.15 | 0.158 | 10.508 | -3.133 |
MeS.Q.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 64 | 31 | 1,963 | 691 | -100.76562 | 46.622 | 298.15 | 0.456 | 11.071 | -3.301 |
S.W.y.P | O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 70 | 39 | 707 | 538 | -114.95959 | 12.957 | 298.15 | 0.892 | 9.226 | -2.751 |
T.Mey.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 74 | 37 | 3,615 | 1,452 | -115.6671 | 14.72 | 298.15 | 0.473 | 13.298 | -3.965 |
MeG.N.W.q | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCC(N)=O)C1=O | 4 | 65 | 36 | 1,098 | 647 | -109.09812 | 12.947 | 298.15 | 1.02 | 9.662 | -2.881 |
A.V.N.MeG | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 50 | 25 | 514 | 51 | -79.97066 | 53.115 | 298.15 | 0.358 | 9.781 | -2.916 |
Y.Met.Q.MeG | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 65 | 34 | 3,198 | 825 | -106.16759 | 22.583 | 298.15 | 0.524 | 12.134 | -3.618 |
F.S.Q.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 40 | 739 | 609 | -118.38501 | 11.094 | 298.15 | 1.083 | 9.373 | -2.795 |
Mes.G.f.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1CO | 4 | 52 | 28 | 710 | 313 | -86.16624 | 15.803 | 298.15 | 0.749 | 9.735 | -2.902 |
W.N.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 37 | 2,333 | 1,019 | -112.09919 | 36.934 | 298.15 | 0.683 | 12.295 | -3.666 |
Q.S.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 35 | 1,494 | 808 | -109.33022 | 23.412 | 298.15 | 0.528 | 10.254 | -3.057 |
f.t.V.MeS | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 4 | 64 | 32 | 1,781 | 358 | -99.65914 | 54.735 | 298.15 | 0.368 | 11.43 | -3.408 |
F.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](Cc2ccccc2)NC1=O | 4 | 64 | 33 | 1,152 | 297 | -102.09123 | 49.173 | 298.15 | 0.438 | 10.482 | -3.125 |
G.L.Y.G | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 54 | 28 | 749 | 289 | -86.10222 | 11.023 | 298.15 | 0.601 | 10.758 | -3.208 |
I.Y.A.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 32 | 1,660 | 306 | -98.77457 | 32.538 | 298.15 | 0.399 | 12.352 | -3.683 |
Meq.Y.MeT.q | C[C@@H](O)[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 75 | 39 | 2,626 | 1,227 | -122.16514 | 18.554 | 298.15 | 0.824 | 11.845 | -3.532 |
p.F.F.C | O=C1N[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 65 | 35 | 1,127 | 605 | -102.32067 | 4.92 | 298.15 | 0.705 | 11.101 | -3.31 |
L.Mes.V.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 69 | 33 | 3,853 | 1,066 | -101.92495 | 23.114 | 298.15 | 0.402 | 12.906 | -3.848 |
C.Q.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 54 | 27 | 1,347 | 655 | -86.38123 | 27.846 | 298.15 | 0.608 | 8.935 | -2.664 |
MeC.S.L.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 66 | 30 | 4,651 | 1,016 | -96.61377 | 13.594 | 298.15 | 0.791 | 14.036 | -4.185 |
V.MeY.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 76 | 37 | 5,543 | 2,035 | -114.76836 | 20.52 | 298.15 | 0.663 | 13.212 | -3.939 |
F.T.N.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 33 | 600 | 225 | -102.9868 | 37.223 | 298.15 | 0.421 | 9.115 | -2.718 |
I.MeA.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 29 | 3,323 | 592 | -93.37344 | 23.442 | 298.15 | 0.409 | 13.549 | -4.04 |
MeI.T.MeN.F | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 73 | 36 | 2,427 | 229 | -111.58629 | 48.321 | 298.15 | 0.345 | 13.243 | -3.948 |
MeV.Mel.Meq.Mec | CC(C)C[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 4 | 75 | 34 | 5,020 | 440 | -108.5423 | 22.235 | 298.15 | 0.686 | 14.605 | -4.355 |
Mel.MeC.Mel.V | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 74 | 32 | 7,634 | 857 | -102.05308 | 11.262 | 298.15 | 0.581 | 15.656 | -4.668 |
V.F.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 32 | 1,554 | 378 | -97.94154 | 15.126 | 298.15 | 0.593 | 12.682 | -3.781 |
p.G.I.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 871 | 99 | -75.63014 | 34.238 | 298.15 | 0.335 | 9.567 | -2.853 |
MeV.a.P.G | CC(C)[C@H]1C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 4 | 50 | 24 | 478 | 19 | -75.63418 | 86.029 | 298.15 | 0.166 | 9.405 | -2.804 |
Met.F.MeS.T | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 65 | 33 | 2,316 | 461 | -103.72192 | 51.782 | 298.15 | 0.377 | 12.22 | -3.643 |
MeF.Q.V.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 35 | 2,679 | 470 | -107.5265 | 53.605 | 298.15 | 0.278 | 11.61 | -3.462 |
G.MeT.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC1=O | 4 | 52 | 26 | 740 | 103 | -83.76346 | 25.26 | 298.15 | 0.515 | 10.762 | -3.209 |
N.MeS.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 716 | 121 | -91.26321 | 54.905 | 298.15 | 0.59 | 8.678 | -2.587 |
w.T.MeY.a | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 39 | 2,401 | 893 | -115.96701 | 12.232 | 298.15 | 0.579 | 13.047 | -3.89 |
Y.G.I.Y | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 36 | 1,786 | 568 | -108.23737 | 15.083 | 298.15 | 0.837 | 12.301 | -3.668 |
MeT.MeN.C.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 67 | 32 | 3,518 | 457 | -103.11101 | 37.58 | 298.15 | 0.343 | 13.504 | -4.026 |
G.I.n.Mef | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 63 | 32 | 1,277 | 170 | -98.02295 | 55.232 | 298.15 | 0.51 | 10.575 | -3.153 |
T.T.A.MeS | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 52 | 26 | 1,080 | 161 | -85.66901 | 75.36 | 298.15 | 0.386 | 9.969 | -2.972 |
Mes.p.Q.Mef | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 68 | 35 | 2,451 | 564 | -107.40686 | 40.956 | 298.15 | 0.974 | 10.546 | -3.144 |
Men.Y.Mey.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CC(N)=O | 4 | 76 | 42 | 3,309 | 913 | -127.56194 | 15.355 | 298.15 | 0.646 | 11.835 | -3.529 |
T.Q.MeG.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 34 | 2,544 | 618 | -106.17209 | 22.803 | 298.15 | 0.688 | 12.063 | -3.596 |
S.I.N.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 34 | 1,761 | 826 | -106.16163 | 29.692 | 298.15 | 0.966 | 10.739 | -3.202 |
Y.P.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 41 | 3,213 | 1,587 | -120.39446 | 18.085 | 298.15 | 1.268 | 12.216 | -3.642 |
Q.s.L.C | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 29 | 1,907 | 1,112 | -93.61347 | 13.429 | 298.15 | 0.967 | 10.426 | -3.108 |
P.P.MeY.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 34 | 898 | 149 | -103.98518 | 14.2 | 298.15 | 0.588 | 11.587 | -3.455 |
A.l.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 4 | 67 | 29 | 3,602 | 338 | -92.47898 | 20.442 | 298.15 | 0.567 | 15.018 | -4.478 |
L.C.F.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 74 | 39 | 2,745 | 1,541 | -114.23795 | 9.893 | 298.15 | 1.019 | 13.253 | -3.951 |
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