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.Men.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 68 | 36 | 3,267 | 721 | -111.74854 | 16.339 | 298.15 | 0.77 | 13.554 | -4.041 |
G.V.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 56 | 26 | 1,200 | 147 | -81.96208 | 28.795 | 298.15 | 0.611 | 11.579 | -3.452 |
Q.A.MeL.Y | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 70 | 35 | 4,129 | 1,726 | -108.43236 | 11.654 | 298.15 | 0.84 | 13.772 | -4.106 |
V.Q.MeI.s | CC[C@H](C)[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 66 | 31 | 1,982 | 315 | -99.86509 | 82.099 | 298.15 | 0.265 | 10.326 | -3.079 |
S.A.C.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 42 | 22 | 314 | 97 | -71.2817 | 24.861 | 298.15 | 0.393 | 8.446 | -2.518 |
A.Mey.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 63 | 31 | 2,899 | 335 | -95.6053 | 23.17 | 298.15 | 0.418 | 14.403 | -4.294 |
L.N.A.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 50 | 25 | 634 | 78 | -79.96794 | 41.089 | 298.15 | 0.452 | 9.673 | -2.884 |
T.P.S.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 34 | 727 | 441 | -103.22853 | 34.054 | 298.15 | 1.187 | 8.299 | -2.474 |
c.Y.MeG.c | CN1CC(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 4 | 53 | 29 | 1,491 | 678 | -89.4258 | 3.037 | 298.15 | 0.586 | 12.434 | -3.707 |
MeA.T.MeA.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 64 | 32 | 2,028 | 59 | -99.67092 | 32.938 | 298.15 | 0.265 | 13.832 | -4.124 |
t.T.Mev.Mev | CC(C)[C@@H]1C(=O)N(C)[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 | 2,492 | 130 | -97.43974 | 54.628 | 298.15 | 0.229 | 13.57 | -4.046 |
F.C.c.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@H](CS)C(=O)N1C | 4 | 61 | 31 | 2,754 | 725 | -94.8519 | 15.454 | 298.15 | 0.807 | 13.585 | -4.05 |
MeY.W.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 69 | 38 | 1,868 | 800 | -112.80025 | 9.78 | 298.15 | 0.639 | 12.265 | -3.657 |
L.MeS.w.a | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C1=O | 4 | 67 | 34 | 3,462 | 1,120 | -103.33356 | 15.909 | 298.15 | 0.583 | 13.635 | -4.065 |
Met.Mew.MeC.G | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CS)C(=O)NCC(=O)N1C | 4 | 65 | 34 | 3,672 | 1,040 | -103.40891 | 23.049 | 298.15 | 0.795 | 13.572 | -4.046 |
Y.W.f.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 89 | 51 | 1,796 | 1,274 | -143.09067 | 4.624 | 298.15 | 0.971 | 12.113 | -3.612 |
G.Mei.I.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1C | 4 | 59 | 27 | 1,947 | 328 | -87.03131 | 35.057 | 298.15 | 0.411 | 12.564 | -3.746 |
q.S.P.S | NC(=O)CC[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 53 | 28 | 94 | 93 | -90.2581 | 80.305 | 298.15 | 0.343 | 1.584 | -0.472 |
MeL.N.G.N | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 57 | 29 | 1,263 | 293 | -92.79373 | 38.494 | 298.15 | 0.53 | 10.146 | -3.025 |
P.y.I.T | CC[C@H](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 | 68 | 34 | 2,812 | 800 | -104.99501 | 11.963 | 298.15 | 0.78 | 12.879 | -3.84 |
T.W.I.A | 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)NC1=O | 4 | 67 | 34 | 1,777 | 523 | -103.33894 | 23.995 | 298.15 | 0.564 | 12.49 | -3.724 |
T.W.Y.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 45 | 3,438 | 1,542 | -130.8571 | 23.856 | 298.15 | 0.999 | 12.331 | -3.676 |
Mef.Mef.c.V | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 73 | 37 | 3,064 | 400 | -109.66359 | 53.893 | 298.15 | 0.543 | 12.346 | -3.681 |
G.V.Mes.Mes | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 51 | 25 | 1,428 | 156 | -81.59557 | 31.105 | 298.15 | 0.491 | 11.485 | -3.424 |
T.MeN.Mew.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 72 | 38 | 2,003 | 428 | -117.0619 | 29.341 | 298.15 | 0.515 | 12.514 | -3.731 |
Y.MeS.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 36 | 3,426 | 1,740 | -112.49403 | 17.099 | 298.15 | 1.106 | 12.956 | -3.863 |
L.N.MeQ.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 32 | 2,108 | 964 | -102.37596 | 29.842 | 298.15 | 0.548 | 10.465 | -3.12 |
T.I.q.Men | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 67 | 33 | 2,559 | 739 | -106.36639 | 25.992 | 298.15 | 0.697 | 12.474 | -3.719 |
S.Y.N.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 37 | 1,233 | 848 | -111.55014 | 23.72 | 298.15 | 1.422 | 9.807 | -2.924 |
MeF.I.MeF.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 85 | 43 | 5,489 | 1,234 | -124.46758 | 22.965 | 298.15 | 0.583 | 14.413 | -4.297 |
V.T.Mef.MeS | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 33 | 3,963 | 711 | -102.82065 | 15.683 | 298.15 | 0.46 | 14.248 | -4.248 |
S.P.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 1,481 | 664 | -105.493 | 18.179 | 298.15 | 0.938 | 10.089 | -3.008 |
W.I.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 73 | 36 | 2,498 | 1,175 | -109.66634 | 23.898 | 298.15 | 0.607 | 12.297 | -3.666 |
Q.i.Y.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 37 | 4,447 | 2,327 | -114.77021 | 18.887 | 298.15 | 0.568 | 13.099 | -3.906 |
Men.V.N.MeN | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 33 | 828 | 62 | -105.63291 | 45.737 | 298.15 | 0.293 | 10.949 | -3.264 |
A.C.I.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C1=O | 4 | 53 | 25 | 2,237 | 223 | -79.88443 | 14.648 | 298.15 | 0.33 | 12.77 | -3.807 |
Q.G.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 32 | 816 | 322 | -98.02186 | 19.049 | 298.15 | 0.587 | 10.766 | -3.21 |
Mew.t.S.Q | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 37 | 741 | 280 | -113.89482 | 48.575 | 298.15 | 0.661 | 8.014 | -2.389 |
a.Mec.Mec.T | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 52 | 26 | 2,271 | 378 | -84.02607 | 21.636 | 298.15 | 0.613 | 12.324 | -3.674 |
T.F.Mec.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 32 | 1,859 | 576 | -97.8303 | 13.3 | 298.15 | 0.77 | 12.097 | -3.607 |
I.n.Mes.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 64 | 32 | 1,648 | 595 | -103.19268 | 25.366 | 298.15 | 0.577 | 11.055 | -3.296 |
Q.G.I.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 28 | 1,728 | 348 | -89.46907 | 39.715 | 298.15 | 0.536 | 11.442 | -3.411 |
t.Mel.Mey.G | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 67 | 33 | 3,779 | 606 | -102.8326 | 13.159 | 298.15 | 0.636 | 13.623 | -4.062 |
T.MeN.C.MeN | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 59 | 31 | 1,037 | 138 | -100.10872 | 40.315 | 298.15 | 0.327 | 9.449 | -2.817 |
N.C.I.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 58 | 29 | 2,008 | 843 | -93.60901 | 41.153 | 298.15 | 0.689 | 10.383 | -3.096 |
P.Y.Y.S | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 67 | 37 | 1,069 | 667 | -111.29359 | 17.886 | 298.15 | 1.023 | 9.599 | -2.862 |
F.Q.MeY.MeY | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 85 | 46 | 3,973 | 1,196 | -135.95033 | 4.619 | 298.15 | 0.791 | 14.139 | -4.215 |
MeG.Mei.Y.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N1C | 4 | 73 | 37 | 3,134 | 521 | -110.49182 | 11.115 | 298.15 | 0.448 | 14.356 | -4.28 |
a.Mew.a.p | C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 61 | 32 | 630 | 123 | -95.09617 | 31.779 | 298.15 | 0.593 | 10.811 | -3.223 |
n.C.F.Y | NC(=O)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 37 | 1,694 | 1,047 | -110.73446 | 6.572 | 298.15 | 1.277 | 11.871 | -3.539 |
P.I.V.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 29 | 2,149 | 253 | -90.45252 | 17.273 | 298.15 | 0.787 | 12.171 | -3.629 |
T.I.f.V | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 69 | 33 | 1,940 | 283 | -101.93345 | 33.966 | 298.15 | 0.428 | 12.928 | -3.854 |
S.T.Q.MeG | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 52 | 27 | 147 | 27 | -88.10161 | 88.091 | 298.15 | 0.225 | 5.373 | -1.602 |
MeF.f.MeF.G | CN1C(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 73 | 39 | 942 | 85 | -111.80249 | 23.877 | 298.15 | 0.386 | 12.634 | -3.767 |
W.Q.p.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 38 | 2,353 | 1,606 | -114.26008 | 15.55 | 298.15 | 0.92 | 11.143 | -3.322 |
I.Q.S.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 30 | 1,039 | 349 | -96.70016 | 41.501 | 298.15 | 0.393 | 9.612 | -2.866 |
n.MeW.t.P | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 37 | 1,842 | 817 | -111.99252 | 18.577 | 298.15 | 1.008 | 11.088 | -3.306 |
V.i.F.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 34 | 2,540 | 880 | -104.35759 | 23.288 | 298.15 | 0.473 | 12.884 | -3.841 |
N.s.q.L | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 31 | 1,477 | 888 | -100.02804 | 19.521 | 298.15 | 0.881 | 10.559 | -3.148 |
L.N.MeC.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 29 | 1,917 | 738 | -92.79318 | 18.348 | 298.15 | 0.644 | 11.267 | -3.359 |
Mec.MeG.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 59 | 27 | 2,690 | 184 | -86.22243 | 39.809 | 298.15 | 0.417 | 12.733 | -3.796 |
Meq.S.G.Meq | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 58 | 30 | 568 | 154 | -96.85968 | 49.754 | 298.15 | 0.706 | 8.119 | -2.421 |
Q.P.MeS.a | C[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 28 | 1,159 | 290 | -89.35561 | 27.694 | 298.15 | 0.81 | 9.63 | -2.871 |
T.Mev.f.W | CC(C)[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 77 | 40 | 2,098 | 569 | -118.22532 | 34.464 | 298.15 | 0.465 | 11.902 | -3.549 |
Mes.Mes.V.V | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 28 | 2,466 | 290 | -91.09799 | 33.148 | 298.15 | 0.537 | 12.153 | -3.624 |
MeL.P.i.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 31 | 3,149 | 293 | -96.78436 | 19.76 | 298.15 | 0.519 | 13.546 | -4.039 |
s.s.s.p | O=C1N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N2CCC[C@H]12 | 4 | 47 | 25 | 162 | 160 | -81.48409 | 40.717 | 298.15 | 0.846 | 4.619 | -1.377 |
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 | 1,162 | 26 | -79.81338 | 43.276 | 298.15 | 0.345 | 12.259 | -3.655 |
Y.I.L.Men | 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](CC(C)C)NC1=O | 4 | 76 | 37 | 6,259 | 2,552 | -114.76428 | 8.537 | 298.15 | 0.748 | 15.04 | -4.484 |
N.I.G.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC1=O | 4 | 57 | 29 | 620 | 105 | -92.79736 | 25.184 | 298.15 | 0.248 | 10.043 | -2.994 |
q.q.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 38 | 451 | 328 | -117.35047 | 31.751 | 298.15 | 0.969 | 6.905 | -2.059 |
f.S.Mew.Mev | CC(C)[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 77 | 40 | 3,171 | 639 | -118.22118 | 26.631 | 298.15 | 0.506 | 13.166 | -3.925 |
N.W.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 36 | 1,580 | 1,066 | -109.00879 | 20.642 | 298.15 | 0.79 | 10.147 | -3.025 |
p.Y.F.Mei | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 77 | 39 | 2,750 | 501 | -115.82095 | 20.063 | 298.15 | 0.621 | 12.997 | -3.875 |
L.W.F.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 37 | 1,345 | 615 | -107.82559 | 10.941 | 298.15 | 0.781 | 12.107 | -3.61 |
MeN.V.y.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 35 | 2,871 | 392 | -108.43686 | 28.369 | 298.15 | 0.473 | 12.836 | -3.827 |
c.G.G.S | O=C1CNC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)CN1 | 4 | 36 | 20 | 72 | 68 | -64.94542 | 26.028 | 298.15 | 0.561 | 4.554 | -1.358 |
G.P.MeC.F | CN1C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 4 | 55 | 29 | 278 | 71 | -87.43426 | 21.641 | 298.15 | 0.663 | 8.824 | -2.631 |
F.A.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 30 | 1,103 | 313 | -92.42563 | 29.836 | 298.15 | 0.536 | 11.422 | -3.405 |
MeS.A.MeS.V | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C1=O | 4 | 54 | 26 | 1,249 | 117 | -84.76449 | 86.598 | 298.15 | 0.243 | 10.949 | -3.264 |
Meq.Men.MeF.Men | CN1C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 77 | 40 | 4,424 | 703 | -123.67653 | 20.362 | 298.15 | 0.44 | 14.077 | -4.197 |
Y.W.W.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 93 | 54 | 923 | 732 | -150.8342 | 32.61 | 298.15 | 1.39 | 8.262 | -2.463 |
Q.q.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 33 | 623 | 159 | -105.47302 | 65.366 | 298.15 | 0.201 | 10.248 | -3.055 |
MeI.V.T.G | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1C | 4 | 59 | 27 | 1,758 | 179 | -87.0364 | 54.353 | 298.15 | 0.282 | 12.59 | -3.754 |
Y.Mel.Mei.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 4 | 79 | 38 | 6,434 | 1,390 | -117.93285 | 19.9 | 298.15 | 0.648 | 15.022 | -4.479 |
W.c.G.S | O=C1CNC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N1 | 4 | 53 | 30 | 439 | 431 | -90.74457 | 9.371 | 298.15 | 1.1 | 8.392 | -2.502 |
Mei.MeS.L.W | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 79 | 38 | 5,927 | 2,670 | -115.99487 | 24.274 | 298.15 | 0.871 | 13.457 | -4.012 |
T.S.P.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 53 | 27 | 964 | 248 | -87.82737 | 13.684 | 298.15 | 0.649 | 10.492 | -3.128 |
MeF.l.N.MeN | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 73 | 37 | 2,747 | 460 | -114.01597 | 23.488 | 298.15 | 0.68 | 12.922 | -3.853 |
I.MeI.MeT.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 68 | 30 | 2,750 | 235 | -96.53322 | 40.977 | 298.15 | 0.376 | 13.128 | -3.914 |
N.F.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 33 | 466 | 361 | -101.43007 | 22.326 | 298.15 | 0.846 | 7.192 | -2.144 |
W.V.P.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 75 | 40 | 2,382 | 1,062 | -117.22883 | 9.402 | 298.15 | 0.951 | 12.245 | -3.651 |
Q.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](CCC(N)=O)NC1=O | 4 | 74 | 38 | 1,837 | 952 | -116.16776 | 40.261 | 298.15 | 0.666 | 10.582 | -3.155 |
F.Q.MeF.P | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1 | 4 | 74 | 39 | 2,001 | 696 | -115.07005 | 16.221 | 298.15 | 1.055 | 12.086 | -3.604 |
F.W.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 1,733 | 746 | -116.32038 | 40.887 | 298.15 | 0.819 | 10.261 | -3.059 |
P.Y.MeC.MeC | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@@H]1CS | 4 | 63 | 33 | 2,163 | 607 | -101.08814 | 11.206 | 298.15 | 0.972 | 12.367 | -3.687 |
Q.l.A.F | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 66 | 33 | 1,467 | 511 | -101.19475 | 31.525 | 298.15 | 0.587 | 11.145 | -3.323 |
G.S.V.C | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 45 | 23 | 438 | 130 | -74.44806 | 33.896 | 298.15 | 0.47 | 8.09 | -2.412 |
A.P.MeI.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 60 | 29 | 1,735 | 138 | -91.62439 | 23.326 | 298.15 | 0.467 | 12.307 | -3.669 |
Y.Mey.G.C | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 63 | 35 | 2,090 | 1,046 | -105.14394 | 13.132 | 298.15 | 0.996 | 12.133 | -3.618 |
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