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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Q.I.S.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 54 | 27 | 666 | 285 | -87.19742 | 47.617 | 298.15 | 0.741 | 8.325 | -2.482 |
MeL.MeA.V.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 73 | 31 | 5,354 | 74 | -98.8047 | 67.192 | 298.15 | 0.213 | 14.609 | -4.356 |
I.L.L.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 77 | 35 | 4,562 | 1,186 | -107.36576 | 32.626 | 298.15 | 0.52 | 14.757 | -4.4 |
y.MeL.Q.S | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 71 | 36 | 2,351 | 1,068 | -112.49669 | 16.076 | 298.15 | 0.334 | 11.745 | -3.502 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 42 | 1,393 | 1,133 | -127.5623 | 14.005 | 298.15 | 1.072 | 10.247 | -3.055 |
P.C.F.MeW | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 72 | 39 | 1,716 | 739 | -113.23173 | 12.143 | 298.15 | 1.058 | 11.293 | -3.367 |
a.p.I.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](C)NC(=O)CN(C)C1=O | 4 | 53 | 25 | 926 | 36 | -78.80077 | 33.268 | 298.15 | 0.47 | 11.605 | -3.46 |
A.Y.V.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 31 | 1,444 | 257 | -94.59749 | 22.065 | 298.15 | 0.525 | 11.82 | -3.524 |
P.I.W.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 37 | 3,067 | 1,036 | -110.92764 | 11.975 | 298.15 | 0.658 | 13.746 | -4.098 |
G.f.L.F | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 34 | 1,072 | 240 | -100.0822 | 13.394 | 298.15 | 0.463 | 12.424 | -3.704 |
G.Q.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 59 | 32 | 883 | 539 | -99.83208 | 16.011 | 298.15 | 0.914 | 9.896 | -2.951 |
S.l.l.Q | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 66 | 31 | 2,998 | 1,322 | -99.86698 | 24.024 | 298.15 | 0.631 | 12.274 | -3.66 |
N.Q.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 71 | 37 | 1,140 | 586 | -114.93254 | 20.315 | 298.15 | 0.512 | 10.26 | -3.059 |
Mei.A.MeI.Mey | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 78 | 36 | 7,728 | 1,256 | -111.42781 | 21.602 | 298.15 | 0.547 | 15.02 | -4.478 |
G.T.F.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 48 | 26 | 148 | 64 | -79.75853 | 63.143 | 298.15 | 0.43 | 5.915 | -1.763 |
MeN.y.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 36 | 1,268 | 415 | -112.66603 | 24.046 | 298.15 | 0.851 | 10.616 | -3.165 |
Q.Met.A.T | 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 | 1,057 | 147 | -94.43818 | 40.027 | 298.15 | 0.491 | 10.582 | -3.155 |
G.N.i.q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 57 | 29 | 1,029 | 575 | -92.79458 | 20.973 | 298.15 | 0.548 | 9.305 | -2.774 |
I.C.G.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 48 | 24 | 774 | 283 | -77.61201 | 21.061 | 298.15 | 0.605 | 9.489 | -2.829 |
L.F.G.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 1,329 | 399 | -88.43983 | 8.875 | 298.15 | 0.833 | 12.364 | -3.686 |
MeS.L.P.MeC | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 29 | 3,260 | 747 | -92.44143 | 26.504 | 298.15 | 0.772 | 12.828 | -3.825 |
N.Mei.Mef.Met | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 76 | 37 | 3,993 | 303 | -114.74818 | 23.813 | 298.15 | 0.407 | 15.06 | -4.49 |
l.L.P.W | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 76 | 37 | 3,956 | 1,753 | -110.93124 | 25.301 | 298.15 | 0.898 | 13.112 | -3.909 |
s.L.S.Men | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 1,338 | 309 | -94.42471 | 22.974 | 298.15 | 0.465 | 10.619 | -3.166 |
N.T.P.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 30 | 461 | 246 | -95.85332 | 32.811 | 298.15 | 0.944 | 7.558 | -2.253 |
Y.P.F.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 76 | 42 | 1,411 | 641 | -122.1152 | 7.657 | 298.15 | 0.864 | 11.558 | -3.446 |
G.Q.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 28 | 1,486 | 533 | -88.45866 | 21.034 | 298.15 | 0.854 | 10.323 | -3.078 |
I.T.V.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 30 | 2,705 | 519 | -96.70154 | 28.379 | 298.15 | 0.565 | 13.59 | -4.052 |
Mew.P.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 70 | 35 | 3,438 | 668 | -104.59547 | 18.72 | 298.15 | 0.718 | 13.686 | -4.081 |
A.q.Men.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 58 | 31 | 671 | 185 | -99.29523 | 34.652 | 298.15 | 0.501 | 8.149 | -2.43 |
I.l.T.Met | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 69 | 31 | 5,221 | 1,711 | -100.60773 | 11.747 | 298.15 | 0.691 | 14.454 | -4.31 |
C.Mef.Q.S | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 62 | 33 | 651 | 398 | -102.16529 | 24.306 | 298.15 | 0.596 | 8.367 | -2.495 |
Y.T.Q.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 32 | 869 | 440 | -99.83461 | 22.799 | 298.15 | 0.872 | 9.419 | -2.808 |
Q.C.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 37 | 1,368 | 869 | -112.17961 | 40.154 | 298.15 | 0.74 | 8.657 | -2.581 |
G.q.y.G | NC(=O)CC[C@H]1NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 29 | 563 | 413 | -89.42893 | 10.012 | 298.15 | 1.018 | 9.361 | -2.791 |
N.Mes.I.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 71 | 36 | 3,664 | 1,002 | -112.49472 | 28.943 | 298.15 | 0.439 | 12.666 | -3.776 |
Mev.V.Mev.Mef | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 77 | 35 | 3,619 | 154 | -107.35912 | 59.505 | 298.15 | 0.339 | 13.904 | -4.146 |
T.MeQ.MeG.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 68 | 36 | 1,459 | 438 | -109.83438 | 67.732 | 298.15 | 0.459 | 8.859 | -2.641 |
I.F.Q.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 33 | 3,189 | 1,008 | -101.19031 | 29.261 | 298.15 | 0.748 | 11.832 | -3.528 |
P.T.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 31 | 2,148 | 739 | -98.85985 | 32.857 | 298.15 | 0.834 | 11.205 | -3.341 |
T.C.T.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 2,554 | 778 | -91.18556 | 15.142 | 298.15 | 0.64 | 12.44 | -3.709 |
Y.T.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 33 | 1,286 | 335 | -103.74062 | 26.54 | 298.15 | 0.355 | 11.469 | -3.419 |
Y.S.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 53 | 29 | 756 | 417 | -90.24582 | 15.005 | 298.15 | 0.671 | 9.548 | -2.847 |
MeA.Mec.s.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 52 | 26 | 1,995 | 283 | -84.84779 | 27.834 | 298.15 | 0.696 | 12.387 | -3.693 |
t.S.c.F | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 1,264 | 538 | -93.40662 | 15.802 | 298.15 | 0.922 | 10.314 | -3.075 |
P.Y.C.MeC | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CS | 4 | 60 | 32 | 1,785 | 812 | -97.92263 | 5.804 | 298.15 | 0.836 | 12.019 | -3.584 |
L.MeQ.c.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 57 | 28 | 2,067 | 700 | -89.54529 | 35.538 | 298.15 | 0.814 | 10.523 | -3.137 |
I.Y.s.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 38 | 2,814 | 829 | -114.55402 | 18.907 | 298.15 | 0.568 | 12.636 | -3.767 |
L.Mew.L.c | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC1=O | 4 | 76 | 37 | 6,900 | 3,334 | -112.01951 | 3.493 | 298.15 | 0.954 | 15.489 | -4.618 |
G.Y.N.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 35 | 282 | 117 | -104.32221 | 38.674 | 298.15 | 0.478 | 6.245 | -1.862 |
F.Mes.MeS.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H]1CO | 4 | 68 | 36 | 2,549 | 603 | -108.20443 | 14.866 | 298.15 | 0.733 | 12.471 | -3.718 |
A.W.C.c | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 56 | 31 | 1,332 | 824 | -93.09708 | 4.562 | 298.15 | 1.038 | 11.794 | -3.516 |
P.I.G.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC1=O | 4 | 59 | 27 | 1,921 | 375 | -85.1264 | 24.823 | 298.15 | 0.654 | 12.65 | -3.772 |
Y.Q.N.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 73 | 41 | 1,218 | 949 | -124.39555 | 9.432 | 298.15 | 1.284 | 10.372 | -3.092 |
f.MeW.MeQ.MeC | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 81 | 43 | 4,183 | 1,061 | -127.06368 | 23.573 | 298.15 | 0.724 | 12.571 | -3.748 |
N.Mew.F.q | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 78 | 43 | 2,605 | 1,700 | -127.15009 | 10.737 | 298.15 | 1.198 | 12.009 | -3.58 |
N.L.N.Y | 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 | 2,164 | 1,450 | -111.76088 | 14.266 | 298.15 | 0.863 | 11.126 | -3.317 |
MeT.Mef.T.s | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CO)NC1=O | 4 | 65 | 33 | 2,589 | 522 | -103.7209 | 32.506 | 298.15 | 0.465 | 12.338 | -3.678 |
t.Q.MeC.c | C[C@H](O)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 56 | 29 | 1,635 | 834 | -93.6934 | 15.259 | 298.15 | 0.663 | 10.088 | -3.008 |
G.L.P.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 51 | 25 | 434 | 113 | -79.69228 | 40.396 | 298.15 | 0.658 | 8.37 | -2.496 |
Y.V.P.Mev | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 70 | 34 | 2,105 | 209 | -104.09795 | 18.287 | 298.15 | 0.459 | 13.483 | -4.02 |
S.Men.L.F | CC(C)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 | 3,512 | 1,198 | -105.24961 | 18.577 | 298.15 | 0.705 | 13.03 | -3.885 |
F.I.Mei.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 81 | 39 | 4,858 | 1,210 | -115.91424 | 22.857 | 298.15 | 0.412 | 14.425 | -4.301 |
S.I.V.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 29 | 1,975 | 199 | -93.37189 | 68.526 | 298.15 | 0.287 | 11.676 | -3.481 |
Mef.f.P.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 74 | 39 | 1,546 | 539 | -115.07056 | 37.673 | 298.15 | 0.933 | 9.999 | -2.981 |
P.Mew.T.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C1=O | 4 | 69 | 36 | 2,993 | 1,132 | -109.55297 | 12.373 | 298.15 | 0.602 | 12.783 | -3.811 |
N.P.G.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 31 | 181 | 120 | -94.7614 | 41.56 | 298.15 | 0.526 | 4.884 | -1.456 |
q.n.S.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 61 | 31 | 1,555 | 929 | -100.02719 | 29.244 | 298.15 | 0.909 | 9.853 | -2.938 |
N.Y.Men.S | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]1CC(N)=O | 4 | 63 | 35 | 512 | 198 | -109.48869 | 27.092 | 298.15 | 0.682 | 8.439 | -2.516 |
G.N.s.Mel | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N1C | 4 | 54 | 27 | 1,067 | 197 | -87.19507 | 36.129 | 298.15 | 0.735 | 10.53 | -3.14 |
P.I.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 34 | 3,491 | 1,014 | -103.18321 | 17.7 | 298.15 | 0.691 | 13.402 | -3.996 |
Mes.MeQ.y.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 71 | 36 | 3,419 | 1,338 | -112.49607 | 17.635 | 298.15 | 0.94 | 12.223 | -3.644 |
S.Meq.P.N | CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 4 | 59 | 31 | 738 | 430 | -99.01637 | 56.047 | 298.15 | 0.907 | 6.373 | -1.9 |
L.Meq.Mef.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 76 | 38 | 5,214 | 1,112 | -117.18801 | 22.485 | 298.15 | 0.723 | 13.233 | -3.945 |
n.Meq.n.W | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 72 | 40 | 849 | 573 | -121.92291 | 33.642 | 298.15 | 1.291 | 8.672 | -2.585 |
W.S.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 34 | 353 | 239 | -103.49873 | 31.864 | 298.15 | 0.792 | 7.108 | -2.119 |
A.MeN.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 56 | 27 | 1,267 | 62 | -86.306 | 36.473 | 298.15 | 0.311 | 11.776 | -3.511 |
C.q.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 31 | 1,457 | 711 | -94.93741 | 12.656 | 298.15 | 1.075 | 11.267 | -3.359 |
P.Mev.W.Q | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 74 | 38 | 2,500 | 1,105 | -114.25944 | 12.165 | 298.15 | 0.647 | 12.491 | -3.724 |
Y.y.G.S | O=C1CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N1 | 4 | 60 | 34 | 577 | 338 | -102.80033 | 15.355 | 298.15 | 0.805 | 8.604 | -2.565 |
I.I.P.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 66 | 30 | 6,246 | 1,375 | -94.70668 | 14.395 | 298.15 | 0.78 | 14.654 | -4.369 |
y.L.MeF.W | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 87 | 46 | 5,096 | 1,691 | -133.12737 | 11.911 | 298.15 | 1.035 | 14.963 | -4.461 |
s.G.Meq.MeT | C[C@@H](O)[C@H]1C(=O)N[C@H](CO)C(=O)NCC(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 55 | 28 | 1,977 | 389 | -91.26089 | 30.987 | 298.15 | 0.933 | 11.198 | -3.339 |
A.MeN.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)CNC1=O | 4 | 53 | 26 | 1,233 | 52 | -83.13811 | 46.517 | 298.15 | 0.367 | 11.131 | -3.319 |
A.P.V.w | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 1,211 | 341 | -98.26347 | 21.481 | 298.15 | 0.637 | 11.419 | -3.405 |
Y.L.Q.Q | CC(C)C[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 | 74 | 38 | 1,640 | 1,052 | -118.09888 | 5.643 | 298.15 | 0.707 | 11.278 | -3.362 |
I.V.Q.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 30 | 1,057 | 317 | -96.70074 | 51.786 | 298.15 | 0.324 | 9.72 | -2.898 |
V.I.C.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 30 | 2,521 | 743 | -95.88286 | 24.012 | 298.15 | 0.796 | 11.243 | -3.352 |
Y.F.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 76 | 38 | 2,032 | 464 | -113.66206 | 26.812 | 298.15 | 0.484 | 12.887 | -3.842 |
Mec.MeN.Y.f | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1CS | 4 | 72 | 39 | 3,663 | 1,348 | -117.06146 | 9.188 | 298.15 | 0.941 | 13.842 | -4.127 |
P.W.MeI.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 70 | 35 | 2,682 | 695 | -104.59192 | 24.572 | 298.15 | 0.693 | 13.131 | -3.915 |
G.MeA.MeW.P | C[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 4 | 61 | 32 | 517 | 83 | -95.09426 | 19.966 | 298.15 | 0.409 | 11.113 | -3.313 |
A.F.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 63 | 32 | 2,265 | 529 | -98.02216 | 11.705 | 298.15 | 0.659 | 13.288 | -3.962 |
P.Y.S.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 67 | 37 | 1,077 | 648 | -111.29163 | 15.975 | 298.15 | 0.902 | 9.419 | -2.808 |
S.C.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 25 | 359 | 178 | -81.67892 | 27.429 | 298.15 | 0.487 | 8.565 | -2.554 |
L.Q.Mel.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 31 | 2,696 | 581 | -98.9734 | 53.27 | 298.15 | 0.394 | 12.37 | -3.688 |
G.S.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 48 | 24 | 758 | 237 | -77.61278 | 23.428 | 298.15 | 0.648 | 9.421 | -2.809 |
A.I.P.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 27 | 638 | 71 | -84.1185 | 24.202 | 298.15 | 0.645 | 11.022 | -3.286 |
MeY.N.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 73 | 40 | 1,513 | 405 | -121.96978 | 25.672 | 298.15 | 0.618 | 10.913 | -3.254 |
A.A.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 53 | 26 | 1,202 | 137 | -83.13517 | 20.014 | 298.15 | 0.473 | 11.469 | -3.419 |
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