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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeC.N.MeC.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 61 | 30 | 2,652 | 508 | -95.95894 | 12.532 | 298.15 | 0.455 | 12.407 | -3.699 |
T.Mev.F.MeL | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 75 | 35 | 4,466 | 379 | -108.26298 | 17.565 | 298.15 | 0.347 | 15.144 | -4.515 |
F.N.L.Mel | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 75 | 36 | 4,250 | 1,070 | -110.6903 | 13.754 | 298.15 | 0.585 | 13.631 | -4.064 |
T.P.c.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 46 | 24 | 206 | 77 | -76.61167 | 37.814 | 298.15 | 0.845 | 6.948 | -2.072 |
T.n.w.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 69 | 38 | 951 | 627 | -116.32877 | 31.131 | 298.15 | 1.033 | 7.964 | -2.374 |
S.MeV.c.C | CC(C)[C@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 52 | 26 | 2,029 | 928 | -84.02483 | 7.409 | 298.15 | 0.804 | 11.723 | -3.495 |
A.Mei.F.p | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1C | 4 | 66 | 32 | 1,563 | 91 | -96.85702 | 35.306 | 298.15 | 0.42 | 12.794 | -3.815 |
Y.f.MeT.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 39 | 4,259 | 1,310 | -117.72478 | 13.018 | 298.15 | 0.672 | 14.588 | -4.349 |
n.S.G.W | NC(=O)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 56 | 32 | 403 | 401 | -97.16151 | 14.077 | 298.15 | 1.187 | 7.873 | -2.347 |
G.Y.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 34 | 625 | 175 | -100.99441 | 36.538 | 298.15 | 0.359 | 10.257 | -3.058 |
T.MeA.MeT.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 2,125 | 162 | -92.00556 | 40.704 | 298.15 | 0.596 | 12.775 | -3.809 |
C.V.MeL.A | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 59 | 27 | 3,015 | 383 | -86.2196 | 15.611 | 298.15 | 0.327 | 13.562 | -4.044 |
F.Men.F.S | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CC(N)=O | 4 | 68 | 37 | 1,916 | 867 | -110.6376 | 18.07 | 298.15 | 0.893 | 10.755 | -3.207 |
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 | 2,742 | 465 | -86.2229 | 5.326 | 298.15 | 0.694 | 13.531 | -4.034 |
G.W.MeN.F | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 4 | 68 | 38 | 967 | 521 | -111.14974 | 10.215 | 298.15 | 0.904 | 11.121 | -3.316 |
P.W.A.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 37 | 714 | 360 | -106.81745 | 15.247 | 298.15 | 0.986 | 10.237 | -3.052 |
p.G.Q.S | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 49 | 26 | 254 | 253 | -83.02219 | 41.515 | 298.15 | 0.636 | 3.878 | -1.156 |
L.Q.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 32 | 4,648 | 890 | -102.13875 | 31.527 | 298.15 | 0.458 | 12.146 | -3.621 |
Q.F.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 73 | 38 | 2,532 | 730 | -112.91316 | 44.023 | 298.15 | 0.798 | 11.123 | -3.316 |
Q.MeG.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 36 | 1,313 | 656 | -108.93374 | 32.345 | 298.15 | 0.519 | 10.373 | -3.093 |
V.I.c.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC1=O | 4 | 60 | 28 | 2,216 | 643 | -90.28856 | 28.598 | 298.15 | 0.551 | 12.357 | -3.684 |
P.A.Mel.F | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C | 4 | 66 | 32 | 2,375 | 226 | -96.85183 | 15.842 | 298.15 | 0.475 | 13.63 | -4.064 |
F.P.G.Y | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 62 | 34 | 367 | 211 | -99.98193 | 12.687 | 298.15 | 0.74 | 9.336 | -2.784 |
MeW.L.a.f | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O | 4 | 76 | 39 | 2,611 | 498 | -114.15637 | 18.992 | 298.15 | 0.541 | 13.067 | -3.896 |
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 | 4,924 | 1,287 | -95.71966 | 19.979 | 298.15 | 0.675 | 14.388 | -4.29 |
A.i.I.P | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 62 | 28 | 2,555 | 359 | -88.29731 | 14.891 | 298.15 | 0.725 | 13.08 | -3.9 |
t.G.V.MeS | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 51 | 25 | 992 | 161 | -81.60057 | 78.413 | 298.15 | 0.387 | 9.624 | -2.869 |
L.F.G.MeG | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 28 | 965 | 104 | -85.19448 | 22.949 | 298.15 | 0.594 | 12.032 | -3.587 |
N.T.S.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 53 | 28 | 1,069 | 452 | -92.158 | 24.755 | 298.15 | 0.812 | 9.862 | -2.94 |
MeN.Q.MeN.Y | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CC(N)=O | 4 | 72 | 39 | 1,886 | 767 | -121.42369 | 22.034 | 298.15 | 0.741 | 11.227 | -3.347 |
T.n.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 53 | 28 | 826 | 363 | -92.16449 | 51.712 | 298.15 | 0.807 | 8.381 | -2.499 |
Men.y.G.A | C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 55 | 30 | 540 | 109 | -92.59776 | 6.031 | 298.15 | 0.316 | 11.215 | -3.344 |
l.W.l.S | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 36 | 3,770 | 1,737 | -109.67418 | 9.645 | 298.15 | 0.864 | 13.494 | -4.023 |
G.Mew.q.N | CN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 65 | 36 | 312 | 187 | -109.09351 | 65.705 | 298.15 | 0.725 | 5.445 | -1.623 |
Mei.Y.L.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)CC)N(C)C1=O | 4 | 81 | 37 | 5,776 | 1,484 | -114.60482 | 15.535 | 298.15 | 0.653 | 14.703 | -4.384 |
N.a.Mew.G | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 58 | 32 | 707 | 234 | -96.26201 | 10.057 | 298.15 | 0.621 | 11.009 | -3.282 |
W.s.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 34 | 1,494 | 883 | -104.23323 | 34.374 | 298.15 | 1.108 | 10.199 | -3.041 |
MeF.MeC.G.n | CN1C(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 58 | 31 | 1,730 | 471 | -94.92995 | 32.199 | 298.15 | 0.88 | 10.942 | -3.262 |
i.L.G.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 4 | 56 | 26 | 2,584 | 534 | -83.05481 | 10.63 | 298.15 | 0.806 | 13.619 | -4.061 |
A.G.Met.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC1=O | 4 | 54 | 28 | 634 | 128 | -86.09106 | 50.87 | 298.15 | 0.114 | 9.608 | -2.864 |
N.a.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 32 | 971 | 273 | -98.93824 | 58.779 | 298.15 | 0.565 | 9.636 | -2.873 |
MeA.Mev.T.MeA | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 59 | 27 | 1,562 | 22 | -87.03401 | 94.206 | 298.15 | 0.09 | 12.992 | -3.874 |
n.c.S.c | NC(=O)C[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC1=O | 4 | 47 | 26 | 882 | 862 | -84.18696 | 6.564 | 298.15 | 1.293 | 9.745 | -2.906 |
MeI.V.I.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 79 | 33 | 5,985 | 876 | -105.13572 | 12.851 | 298.15 | 0.235 | 14.793 | -4.411 |
N.W.W.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 84 | 45 | 2,277 | 1,391 | -131.56485 | 41.727 | 298.15 | 0.827 | 10.976 | -3.273 |
W.w.Mel.T | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 84 | 44 | 4,451 | 2,001 | -129.13436 | 8.551 | 298.15 | 0.605 | 14.129 | -4.213 |
Q.c.L.N | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 31 | 1,337 | 832 | -99.21342 | 15.054 | 298.15 | 0.657 | 10.328 | -3.079 |
A.W.MeY.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 77 | 40 | 3,950 | 1,409 | -118.23496 | 20.299 | 298.15 | 0.659 | 13.332 | -3.975 |
Q.Q.MeN.Y | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CC(N)=O | 4 | 72 | 39 | 1,949 | 1,379 | -121.42373 | 16.275 | 298.15 | 0.899 | 10.181 | -3.035 |
S.P.G.A | C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 42 | 22 | 128 | 44 | -70.19273 | 21.35 | 298.15 | 0.424 | 6.674 | -1.99 |
S.P.MeT.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 30 | 2,508 | 311 | -96.42757 | 25.033 | 298.15 | 0.454 | 13.374 | -3.988 |
I.V.I.w | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 37 | 3,194 | 900 | -111.94174 | 38.89 | 298.15 | 0.571 | 13.51 | -4.028 |
V.a.MeC.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](C)NC1=O | 4 | 51 | 25 | 2,100 | 418 | -79.96231 | 10.328 | 298.15 | 0.609 | 13.099 | -3.906 |
S.G.MeI.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 62 | 28 | 2,437 | 133 | -90.19786 | 35.469 | 298.15 | 0.35 | 13.665 | -4.074 |
Q.V.G.MeN | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC1=O | 4 | 57 | 29 | 1,412 | 372 | -92.79276 | 35.804 | 298.15 | 0.533 | 10.218 | -3.047 |
F.F.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 34 | 744 | 165 | -100.98416 | 32.916 | 298.15 | 0.441 | 10.63 | -3.169 |
P.G.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 47 | 23 | 293 | 56 | -72.46017 | 25.559 | 298.15 | 0.512 | 8.79 | -2.621 |
Meq.C.Q.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]1CCC(N)=O | 4 | 59 | 31 | 389 | 212 | -100.10843 | 81.029 | 298.15 | 0.497 | 4.267 | -1.272 |
MeI.Mef.T.C | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 70 | 34 | 3,602 | 746 | -105.16961 | 16.964 | 298.15 | 0.567 | 13.378 | -3.989 |
l.N.I.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 79 | 39 | 3,891 | 1,744 | -118.4303 | 43.393 | 298.15 | 0.598 | 12.716 | -3.791 |
MeQ.I.Mec.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 70 | 34 | 1,587 | 499 | -108.713 | 38.151 | 298.15 | 0.346 | 10.997 | -3.279 |
Y.f.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 38 | 1,537 | 1,070 | -114.71887 | 11.007 | 298.15 | 1.016 | 10.541 | -3.143 |
P.MeG.F.MeQ | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C1=O | 4 | 64 | 33 | 1,786 | 436 | -100.17687 | 19.947 | 298.15 | 0.698 | 12.127 | -3.616 |
P.S.G.Y | O=C1CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 53 | 29 | 187 | 102 | -89.15756 | 33.485 | 298.15 | 0.676 | 5.817 | -1.734 |
A.F.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 643 | 80 | -90.51913 | 60.613 | 298.15 | 0.533 | 10.149 | -3.026 |
C.t.y.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 33 | 2,360 | 1,015 | -102.91732 | 22.548 | 298.15 | 0.684 | 11.387 | -3.395 |
I.Mef.Y.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 82 | 40 | 8,605 | 2,815 | -119.99302 | 7.625 | 298.15 | 0.708 | 15.61 | -4.654 |
P.T.N.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 36 | 451 | 242 | -108.82768 | 22.117 | 298.15 | 0.712 | 7.568 | -2.256 |
C.w.N.F | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 39 | 962 | 809 | -114.40069 | 14.29 | 298.15 | 1.341 | 9.736 | -2.903 |
W.C.p.P | O=C1N[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 63 | 34 | 896 | 885 | -100.49846 | 3.76 | 298.15 | 1.286 | 10.83 | -3.229 |
L.T.y.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 1,861 | 549 | -96.50395 | 15.275 | 298.15 | 0.561 | 12.722 | -3.793 |
S.Y.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 31 | 840 | 468 | -96.66229 | 34.8 | 298.15 | 1.078 | 9.271 | -2.764 |
MeI.S.C.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 65 | 33 | 2,723 | 974 | -102.91066 | 10.842 | 298.15 | 0.537 | 12.966 | -3.866 |
MeQ.N.Q.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 4 | 62 | 33 | 252 | 126 | -106.52466 | 88.731 | 298.15 | 0.34 | 3.56 | -1.061 |
P.C.l.W | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 2,118 | 1,062 | -104.67748 | 23.133 | 298.15 | 0.956 | 10.477 | -3.124 |
L.G.Y.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 58 | 30 | 1,906 | 800 | -92.51557 | 5.284 | 298.15 | 0.613 | 12.983 | -3.871 |
W.I.V.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 86 | 44 | 4,622 | 2,045 | -128.23608 | 10.803 | 298.15 | 0.515 | 13.258 | -3.953 |
T.MeA.a.A | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 47 | 23 | 711 | 41 | -74.37409 | 90.586 | 298.15 | 0.059 | 11.036 | -3.291 |
W.f.f.Mef | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccccc1 | 4 | 87 | 48 | 2,919 | 1,259 | -134.43425 | 20.162 | 298.15 | 1.067 | 12.706 | -3.788 |
G.w.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN1 | 4 | 49 | 28 | 140 | 140 | -84.33127 | 18.651 | 298.15 | 0.829 | 6.115 | -1.823 |
MeQ.T.MeQ.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 68 | 34 | 2,981 | 748 | -108.52594 | 16.867 | 298.15 | 0.591 | 11.909 | -3.551 |
Men.W.V.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 44 | 5,095 | 2,864 | -128.39479 | 7.782 | 298.15 | 1.023 | 14.006 | -4.176 |
V.F.C.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 1,393 | 283 | -88.44149 | 2.852 | 298.15 | 0.367 | 12.157 | -3.625 |
Q.Mef.A.MeN | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 67 | 35 | 2,821 | 450 | -107.68379 | 18.856 | 298.15 | 0.476 | 12.639 | -3.768 |
P.Mey.f.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 77 | 39 | 3,107 | 522 | -115.82286 | 14.222 | 298.15 | 0.72 | 13.558 | -4.042 |
MeS.T.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 58 | 28 | 1,458 | 431 | -91.99772 | 44.704 | 298.15 | 0.434 | 10.476 | -3.123 |
Met.S.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 58 | 28 | 2,170 | 417 | -92.00237 | 54.377 | 298.15 | 0.32 | 11.363 | -3.388 |
MeF.L.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 39 | 5,110 | 1,292 | -115.9167 | 12.478 | 298.15 | 0.597 | 14.958 | -4.46 |
G.p.MeG.y | CN1CC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N2CCC[C@@H]2C1=O | 4 | 52 | 28 | 129 | 41 | -85.09434 | 18.075 | 298.15 | 0.443 | 8.442 | -2.517 |
A.V.S.MeW | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 4 | 64 | 33 | 2,052 | 565 | -100.16664 | 30.951 | 298.15 | 0.377 | 11.512 | -3.432 |
W.MeC.V.T | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 2,691 | 937 | -106.58378 | 24.515 | 298.15 | 0.77 | 12.845 | -3.83 |
A.C.Mey.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 69 | 38 | 2,965 | 1,388 | -111.98121 | 7.837 | 298.15 | 0.806 | 13.263 | -3.954 |
q.G.G.A | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 41 | 22 | 104 | 43 | -70.46786 | 44 | 298.15 | 0.822 | 6.568 | -1.958 |
Mew.S.P.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 66 | 35 | 712 | 395 | -104.47771 | 5.87 | 298.15 | 0.721 | 10.231 | -3.05 |
T.T.MeV.P | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 61 | 29 | 1,626 | 94 | -93.26269 | 35.257 | 298.15 | 0.517 | 12.303 | -3.668 |
I.s.L.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC1=O | 4 | 70 | 34 | 2,992 | 1,292 | -106.004 | 6.811 | 298.15 | 0.547 | 13.118 | -3.911 |
S.G.MeW.P | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 59 | 32 | 321 | 162 | -95.98794 | 23.164 | 298.15 | 0.66 | 7.301 | -2.177 |
A.i.Mew.q | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 73 | 37 | 4,554 | 1,491 | -112.1015 | 9.211 | 298.15 | 0.917 | 13.655 | -4.071 |
A.I.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 62 | 28 | 2,296 | 295 | -88.30089 | 26.155 | 298.15 | 0.382 | 12.326 | -3.675 |
Y.p.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 36 | 5,329 | 2,507 | -110.59278 | 6.191 | 298.15 | 1.243 | 13.823 | -4.121 |
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