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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
c.W.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 61 | 32 | 1,495 | 534 | -96.18762 | 12.128 | 298.15 | 0.668 | 12.567 | -3.747 |
V.S.Y.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 31 | 629 | 238 | -97.40037 | 30.7 | 298.15 | 0.478 | 8.711 | -2.597 |
s.F.MeN.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 4 | 58 | 31 | 870 | 196 | -95.75304 | 36.953 | 298.15 | 0.68 | 9.998 | -2.981 |
G.Y.Y.Mes | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]1CO | 4 | 63 | 35 | 1,393 | 755 | -105.96135 | 13.026 | 298.15 | 0.931 | 11.534 | -3.439 |
P.MeW.Met.S | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 69 | 36 | 2,201 | 526 | -109.55644 | 15.492 | 298.15 | 0.647 | 12.099 | -3.607 |
MeN.L.Mew.W | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 87 | 46 | 6,554 | 3,108 | -134.72715 | 5.742 | 298.15 | 0.813 | 15.405 | -4.593 |
F.n.S.Mew | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 72 | 40 | 1,573 | 860 | -118.38495 | 20.622 | 298.15 | 1.101 | 10.383 | -3.096 |
MeF.Mev.T.P | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 70 | 34 | 2,404 | 147 | -104.08506 | 26.266 | 298.15 | 0.435 | 14.301 | -4.264 |
T.Q.c.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CS)C(=O)N1C | 4 | 59 | 30 | 907 | 238 | -97.68382 | 92.594 | 298.15 | 0.213 | 6.815 | -2.032 |
L.Mef.Y.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 80 | 41 | 3,524 | 530 | -123.32139 | 26.856 | 298.15 | 0.464 | 13.167 | -3.926 |
q.G.l.Y | CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 33 | 2,581 | 1,130 | -102.10256 | 13.223 | 298.15 | 0.919 | 12.571 | -3.748 |
Y.V.Meq.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 71 | 36 | 3,697 | 1,448 | -110.59103 | 19.769 | 298.15 | 0.61 | 12.481 | -3.721 |
T.G.W.Meq | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 65 | 35 | 1,884 | 1,009 | -106.66411 | 15.062 | 298.15 | 0.698 | 10.462 | -3.119 |
C.G.MeG.N | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)NCC1=O | 4 | 42 | 23 | 358 | 140 | -73.71207 | 18.246 | 298.15 | 0.677 | 7.833 | -2.335 |
MeY.G.Meq.L | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 70 | 35 | 4,889 | 1,008 | -108.43219 | 24.396 | 298.15 | 0.731 | 14.167 | -4.224 |
P.F.MeG.s | CN1CC(=O)N[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C1=O | 4 | 55 | 29 | 410 | 139 | -88.24571 | 26.285 | 298.15 | 0.927 | 9.323 | -2.78 |
Mev.Mev.MeS.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 71 | 31 | 3,769 | 116 | -99.6911 | 27.924 | 298.15 | 0.469 | 14.589 | -4.35 |
a.S.a.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC1=O | 4 | 50 | 24 | 1,040 | 81 | -77.54362 | 42.343 | 298.15 | 0.408 | 11.14 | -3.321 |
Q.n.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 2,408 | 985 | -95.96601 | 24.833 | 298.15 | 0.714 | 11.21 | -3.342 |
F.MeL.I.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 75 | 35 | 6,392 | 1,153 | -108.25703 | 21.939 | 298.15 | 0.428 | 14.56 | -4.341 |
F.I.Mes.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 73 | 37 | 3,663 | 1,379 | -110.47665 | 9.885 | 298.15 | 0.52 | 13.22 | -3.941 |
I.L.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 33 | 2,127 | 610 | -101.92506 | 28.84 | 298.15 | 0.558 | 12.938 | -3.858 |
F.G.F.S | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 58 | 32 | 268 | 129 | -94.64473 | 42.45 | 298.15 | 0.578 | 6.393 | -1.906 |
V.Mew.q.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 67 | 35 | 1,229 | 369 | -105.76496 | 36.415 | 298.15 | 0.69 | 10.789 | -3.217 |
P.q.F.W | NC(=O)CC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 41 | 1,036 | 817 | -119.64532 | 11.727 | 298.15 | 1.258 | 9.853 | -2.938 |
Mey.MeI.T.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 82 | 38 | 5,420 | 663 | -118.66518 | 27.588 | 298.15 | 0.359 | 14.385 | -4.289 |
C.Mew.P.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 74 | 37 | 5,305 | 1,688 | -111.00638 | 7.672 | 298.15 | 0.851 | 15.328 | -4.57 |
S.T.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC1=O | 4 | 55 | 27 | 1,465 | 512 | -88.01673 | 13.188 | 298.15 | 0.607 | 11.685 | -3.484 |
A.A.P.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 58 | 31 | 436 | 172 | -91.92922 | 23.273 | 298.15 | 0.798 | 9.933 | -2.961 |
T.l.T.q | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 31 | 2,872 | 1,214 | -100.77474 | 31.902 | 298.15 | 0.625 | 11.588 | -3.455 |
I.t.T.Mew | 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]([C@H](C)O)NC1=O | 4 | 74 | 37 | 4,287 | 1,597 | -113.73837 | 9.215 | 298.15 | 0.346 | 13.816 | -4.119 |
W.S.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 36 | 677 | 523 | -110.73106 | 27.766 | 298.15 | 0.909 | 7.775 | -2.318 |
A.F.f.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 36 | 1,189 | 462 | -106.58063 | 23.22 | 298.15 | 0.9 | 10.852 | -3.235 |
I.S.I.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 68 | 30 | 3,338 | 1,115 | -96.53975 | 31.741 | 298.15 | 0.562 | 13.307 | -3.967 |
V.Mel.Mes.G | CC(C)C[C@@H]1C(=O)N(C)[C@H](CO)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 59 | 27 | 2,265 | 199 | -87.03347 | 44.988 | 298.15 | 0.344 | 12.513 | -3.731 |
Met.A.Met.f | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 64 | 32 | 2,993 | 452 | -99.65774 | 38.026 | 298.15 | 0.599 | 13.165 | -3.925 |
MeS.N.l.MeV | 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)N(C)C1=O | 4 | 66 | 31 | 1,761 | 136 | -99.86891 | 52.813 | 298.15 | 0.412 | 11.891 | -3.545 |
MeN.T.L.l | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 4 | 69 | 32 | 2,827 | 416 | -103.03706 | 26.075 | 298.15 | 0.541 | 14.003 | -4.175 |
S.Y.N.P | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 33 | 289 | 172 | -101.99507 | 36.045 | 298.15 | 0.678 | 5.677 | -1.692 |
Mec.G.Mef.F | CN1C(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 64 | 34 | 1,115 | 127 | -100.15961 | 16.567 | 298.15 | 0.6 | 12.527 | -3.735 |
Y.L.MeL.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 81 | 37 | 8,131 | 2,279 | -114.60408 | 21.542 | 298.15 | 0.752 | 14.824 | -4.42 |
V.T.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 26 | 1,226 | 124 | -83.87451 | 26.872 | 298.15 | 0.458 | 12.239 | -3.649 |
Q.S.F.MeY | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 72 | 39 | 1,447 | 740 | -117.88537 | 13.989 | 298.15 | 0.814 | 10.5 | -3.131 |
I.Mew.s.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 68 | 35 | 1,920 | 797 | -107.39338 | 12.179 | 298.15 | 0.564 | 12.463 | -3.716 |
A.MeI.Mel.G | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1C | 4 | 61 | 27 | 2,763 | 192 | -86.13369 | 30.986 | 298.15 | 0.532 | 14.197 | -4.233 |
G.A.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 52 | 24 | 1,134 | 58 | -76.64306 | 35.79 | 298.15 | 0.362 | 12.191 | -3.635 |
p.MeT.C.C | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 53 | 27 | 2,446 | 1,108 | -86.18189 | 4.82 | 298.15 | 0.887 | 12.558 | -3.744 |
T.MeT.Men.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 68 | 35 | 3,808 | 1,070 | -109.31932 | 28.382 | 298.15 | 0.656 | 13.498 | -4.024 |
MeW.MeW.C.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 85 | 47 | 3,765 | 1,603 | -133.70019 | 10.315 | 298.15 | 0.901 | 13.27 | -3.957 |
Meq.Q.Mes.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 70 | 34 | 818 | 201 | -109.53262 | 70.008 | 298.15 | 0.258 | 9.896 | -2.95 |
F.S.i.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 2,159 | 727 | -111.39143 | 7.609 | 298.15 | 0.666 | 12.445 | -3.71 |
A.S.T.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 24 | 425 | 112 | -79.33179 | 71.964 | 298.15 | 0.496 | 6.679 | -1.991 |
N.I.N.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 31 | 870 | 260 | -98.12687 | 21.96 | 298.15 | 0.571 | 9.291 | -2.77 |
F.C.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 1,325 | 406 | -93.76779 | 28.5 | 298.15 | 0.943 | 10.414 | -3.105 |
S.A.A.W | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 55 | 30 | 490 | 234 | -90.6678 | 18.91 | 298.15 | 0.548 | 9.276 | -2.766 |
G.Mef.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 31 | 1,346 | 195 | -93.68501 | 30.732 | 298.15 | 0.593 | 11.704 | -3.49 |
V.Y.MeC.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 2,905 | 943 | -110.57195 | 19.373 | 298.15 | 0.608 | 13.581 | -4.049 |
W.V.S.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 35 | 1,285 | 746 | -106.66146 | 24.694 | 298.15 | 1.108 | 10.855 | -3.236 |
T.I.F.A | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 31 | 1,341 | 174 | -95.59615 | 33.184 | 298.15 | 0.396 | 12.514 | -3.731 |
Mel.MeA.MeA.a | CC(C)C[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N1C | 4 | 58 | 26 | 1,649 | 16 | -82.97476 | 63.986 | 298.15 | 0.16 | 13.703 | -4.085 |
W.i.N.y | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 78 | 42 | 3,812 | 2,191 | -124.73422 | 6.172 | 298.15 | 0.882 | 13.862 | -4.133 |
F.C.F.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 71 | 39 | 1,057 | 447 | -111.88182 | 6.698 | 298.15 | 0.757 | 12.036 | -3.588 |
L.I.Mes.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 66 | 31 | 3,201 | 1,212 | -99.86348 | 8.538 | 298.15 | 0.393 | 13.152 | -3.921 |
T.N.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 28 | 692 | 224 | -90.52955 | 43.067 | 298.15 | 0.515 | 7.765 | -2.315 |
p.F.S.Mel | CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 67 | 33 | 2,618 | 442 | -100.91893 | 42.609 | 298.15 | 0.805 | 12.037 | -3.589 |
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 | 2,065 | 426 | -83.05167 | 17.338 | 298.15 | 0.765 | 13.216 | -3.94 |
Y.V.w.c | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 39 | 2,345 | 1,437 | -115.14982 | 13.846 | 298.15 | 0.921 | 12.252 | -3.653 |
Mei.V.s.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 66 | 31 | 1,935 | 434 | -99.87044 | 76.64 | 298.15 | 0.209 | 10.415 | -3.105 |
C.S.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 56 | 30 | 203 | 203 | -96.94146 | 44.62 | 298.15 | 0.88 | 4.554 | -1.358 |
Mev.Met.Mew.Mew | CC(C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 90 | 46 | 6,507 | 1,466 | -135.45605 | 14.483 | 298.15 | 0.471 | 15.212 | -4.535 |
Mew.V.Mes.MeY | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 81 | 42 | 5,982 | 1,477 | -125.46358 | 27.854 | 298.15 | 0.653 | 14.316 | -4.268 |
Q.C.P.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 53 | 28 | 358 | 358 | -89.43972 | 24.742 | 298.15 | 1.157 | 6.652 | -1.983 |
A.Q.Mei.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 65 | 30 | 1,770 | 298 | -95.80531 | 63.7 | 298.15 | 0.184 | 11.181 | -3.334 |
F.T.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 37 | 1,285 | 320 | -110.48389 | 34.145 | 298.15 | 0.452 | 11.968 | -3.568 |
Y.T.C.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 60 | 32 | 1,399 | 745 | -98.74277 | 12.248 | 298.15 | 1.207 | 10.971 | -3.271 |
W.p.S.MeW | CN1C(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 42 | 1,425 | 946 | -121.79064 | 16.833 | 298.15 | 1.489 | 10.711 | -3.194 |
F.F.Men.A | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 36 | 1,846 | 557 | -106.57513 | 21.379 | 298.15 | 0.712 | 12.565 | -3.746 |
S.Y.Mev.S | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 62 | 32 | 1,748 | 591 | -100.56327 | 21.832 | 298.15 | 0.324 | 11.277 | -3.362 |
P.W.G.Y | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 66 | 37 | 359 | 267 | -107.72557 | 14.007 | 298.15 | 0.893 | 8.276 | -2.467 |
S.Mev.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)NC1=O | 4 | 66 | 32 | 1,910 | 333 | -98.75909 | 53.19 | 298.15 | 0.156 | 12.352 | -3.683 |
A.G.MeA.y | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)CNC1=O | 4 | 51 | 27 | 402 | 58 | -82.93849 | 49.457 | 298.15 | 0.191 | 10.05 | -2.996 |
n.G.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 48 | 26 | 164 | 77 | -83.29391 | 45.309 | 298.15 | 0.671 | 6.004 | -1.79 |
N.P.MeV.MeN | CC(C)[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 64 | 32 | 414 | 21 | -101.29346 | 89.002 | 298.15 | 0.118 | 9.096 | -2.712 |
Mef.Q.Mew.s | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 78 | 42 | 2,035 | 954 | -124.71695 | 40.055 | 298.15 | 0.811 | 10.034 | -2.992 |
W.Q.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 71 | 37 | 3,146 | 1,904 | -112.17738 | 12.944 | 298.15 | 0.942 | 11.58 | -3.453 |
MeW.Y.MeA.S | C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 72 | 39 | 1,708 | 446 | -115.96566 | 48.522 | 298.15 | 0.78 | 11.159 | -3.327 |
I.P.V.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 29 | 4,091 | 658 | -91.46479 | 30.135 | 298.15 | 0.645 | 13.593 | -4.053 |
L.C.C.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 29 | 1,143 | 305 | -92.794 | 45.018 | 298.15 | 0.527 | 9.744 | -2.905 |
N.L.C.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 66 | 31 | 3,996 | 1,483 | -99.04512 | 8.081 | 298.15 | 0.593 | 14.208 | -4.236 |
Met.G.F.N | C[C@H](O)[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 58 | 31 | 867 | 231 | -95.75167 | 48.101 | 298.15 | 0.718 | 8.793 | -2.622 |
Q.q.F.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 61 | 33 | 194 | 133 | -101.3581 | 46.345 | 298.15 | 0.495 | 4.564 | -1.361 |
A.MeS.q.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 52 | 27 | 1,114 | 391 | -88.09571 | 39.904 | 298.15 | 0.594 | 8.182 | -2.44 |
N.G.Met.L | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 28 | 1,298 | 191 | -90.36678 | 31.728 | 298.15 | 0.332 | 11.589 | -3.455 |
S.V.P.MeA | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 26 | 1,271 | 57 | -82.8608 | 12.115 | 298.15 | 0.507 | 13.223 | -3.942 |
Q.N.P.q | NC(=O)CC[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 33 | 607 | 606 | -104.61975 | 10.151 | 298.15 | 1.171 | 8.471 | -2.526 |
Mec.N.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 71 | 37 | 4,016 | 1,800 | -112.17751 | 5.598 | 298.15 | 1.001 | 12.943 | -3.859 |
A.Q.Q.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 32 | 235 | 144 | -102.46593 | 74.389 | 298.15 | 0.481 | 4.383 | -1.307 |
MeS.S.I.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 58 | 28 | 1,495 | 282 | -91.99204 | 37.888 | 298.15 | 0.427 | 11.129 | -3.318 |
Mei.C.S.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 58 | 29 | 1,496 | 494 | -93.60876 | 57.442 | 298.15 | 0.677 | 9.513 | -2.836 |
Y.L.Meq.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 81 | 42 | 5,172 | 3,154 | -127.39885 | 22.623 | 298.15 | 0.852 | 13.029 | -3.885 |
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