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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
G.MeL.G.MeQ | CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 4 | 56 | 27 | 1,915 | 149 | -86.29712 | 26.663 | 298.15 | 0.566 | 12.336 | -3.678 |
N.S.s.N | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 28 | 397 | 392 | -91.42149 | 28.182 | 298.15 | 1.189 | 6.503 | -1.939 |
W.G.V.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 32 | 957 | 202 | -96.10777 | 36.223 | 298.15 | 0.557 | 11.105 | -3.311 |
G.MeA.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)CNC1=O | 4 | 48 | 24 | 234 | 12 | -76.53365 | 60.459 | 298.15 | 0.46 | 9.09 | -2.71 |
Q.N.W.Q | NC(=O)CC[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 | 72 | 40 | 346 | 345 | -121.9276 | 20.1 | 298.15 | 0.993 | 6.517 | -1.943 |
C.s.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C1=O | 4 | 55 | 27 | 1,666 | 533 | -86.11119 | 11.829 | 298.15 | 0.689 | 10.914 | -3.254 |
A.MeC.MeV.Mev | CC(C)[C@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 62 | 28 | 1,788 | 48 | -89.37972 | 78.24 | 298.15 | 0.164 | 13.087 | -3.902 |
P.N.Mec.A | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 27 | 612 | 157 | -85.37298 | 61.876 | 298.15 | 0.764 | 7.88 | -2.349 |
V.C.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 32 | 2,538 | 702 | -97.94167 | 7.649 | 298.15 | 0.563 | 13.676 | -4.077 |
p.T.p.L | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O | 4 | 61 | 29 | 1,446 | 200 | -91.36244 | 20.856 | 298.15 | 0.813 | 11.976 | -3.571 |
t.t.T.t | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 56 | 28 | 1,302 | 351 | -92.90823 | 55.863 | 298.15 | 0.623 | 9.92 | -2.958 |
w.S.t.S | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 33 | 842 | 512 | -101.96738 | 23.545 | 298.15 | 0.916 | 8.124 | -2.422 |
S.C.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 27 | 1,010 | 471 | -87.27527 | 18.683 | 298.15 | 0.583 | 9.654 | -2.878 |
I.N.S.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 34 | 2,042 | 1,005 | -106.16228 | 21.673 | 298.15 | 0.957 | 10.61 | -3.163 |
q.I.Met.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 73 | 36 | 4,035 | 1,357 | -111.59078 | 20.63 | 298.15 | 0.625 | 12.998 | -3.875 |
Y.Q.C.Mec | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS | 4 | 63 | 34 | 1,826 | 1,193 | -105.42565 | 10.233 | 298.15 | 1.059 | 11.276 | -3.362 |
A.T.C.q | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 27 | 1,046 | 370 | -87.2845 | 21.547 | 298.15 | 0.743 | 9.905 | -2.953 |
Y.N.W.S | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 40 | 1,221 | 1,110 | -119.29257 | 10.879 | 298.15 | 1.116 | 9.524 | -2.84 |
A.MeQ.W.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 68 | 37 | 1,973 | 1,114 | -112.25833 | 19.694 | 298.15 | 0.83 | 10.375 | -3.093 |
A.A.T.P | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 48 | 24 | 421 | 39 | -76.53232 | 23.729 | 298.15 | 0.52 | 10.542 | -3.143 |
G.A.F.G | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 44 | 24 | 115 | 39 | -72.52432 | 41.128 | 298.15 | 0.227 | 6.085 | -1.814 |
S.Q.Q.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 62 | 32 | 376 | 123 | -104.09875 | 86.767 | 298.15 | 0.313 | 5.695 | -1.698 |
W.G.Met.P | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 4 | 62 | 33 | 1,668 | 813 | -99.15384 | 7.991 | 298.15 | 0.727 | 12.031 | -3.587 |
I.Mes.W.MeY | 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](CO)N(C)C1=O | 4 | 81 | 42 | 5,289 | 1,849 | -125.46419 | 12.526 | 298.15 | 0.574 | 14.213 | -4.238 |
Mev.S.Mes.N | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 58 | 29 | 1,389 | 202 | -94.42854 | 70.924 | 298.15 | 0.422 | 10.727 | -3.198 |
Q.MeC.N.F | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CS | 4 | 65 | 35 | 792 | 404 | -107.76639 | 16.21 | 298.15 | 0.656 | 9.01 | -2.686 |
MeV.G.W.C | CC(C)[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 61 | 32 | 1,291 | 337 | -96.18049 | 45.202 | 298.15 | 0.902 | 9.841 | -2.934 |
a.Q.w.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC1=O | 4 | 67 | 35 | 2,393 | 940 | -105.77417 | 14.485 | 298.15 | 0.669 | 11.172 | -3.331 |
A.p.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 45 | 23 | 427 | 89 | -72.54587 | 15.805 | 298.15 | 0.407 | 9.394 | -2.801 |
a.F.Mev.y | CC(C)[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 70 | 36 | 2,341 | 287 | -107.3265 | 14.068 | 298.15 | 0.247 | 14.039 | -4.186 |
V.A.I.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 64 | 28 | 2,356 | 308 | -89.31317 | 39.966 | 298.15 | 0.375 | 13.272 | -3.957 |
w.C.MeY.W | CN1C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 83 | 47 | 3,094 | 1,986 | -134.61339 | 1.712 | 298.15 | 0.95 | 14.02 | -4.18 |
Mel.Y.Y.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 86 | 42 | 8,051 | 2,404 | -127.23579 | 13.375 | 298.15 | 0.835 | 15.455 | -4.608 |
MeQ.f.MeV.p | CC(C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 73 | 36 | 3,091 | 394 | -109.67979 | 36.601 | 298.15 | 0.514 | 13.142 | -3.918 |
MeW.P.MeT.S | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 69 | 36 | 3,063 | 851 | -109.55871 | 18.592 | 298.15 | 0.814 | 12.54 | -3.739 |
P.V.F.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 760 | 188 | -103.3548 | 30.14 | 298.15 | 0.316 | 9.182 | -2.738 |
P.F.G.P | O=C1NCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccccc1 | 4 | 55 | 29 | 56 | 39 | -86.33644 | 22.255 | 298.15 | 0.462 | 5.911 | -1.762 |
W.V.Mec.q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 71 | 37 | 2,996 | 1,275 | -112.18068 | 13.059 | 298.15 | 0.766 | 11.852 | -3.534 |
A.P.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 57 | 28 | 1,151 | 222 | -88.46234 | 29.085 | 298.15 | 0.431 | 10.292 | -3.069 |
MeN.G.S.G | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]1CC(N)=O | 4 | 42 | 23 | 98 | 43 | -74.52747 | 91.177 | 298.15 | 0.24 | 3.172 | -0.946 |
I.T.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 63 | 29 | 2,143 | 398 | -93.45138 | 20.874 | 298.15 | 0.541 | 12.723 | -3.793 |
Mey.Q.N.G | CN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 62 | 34 | 417 | 166 | -105.42931 | 41.825 | 298.15 | 0.594 | 7.257 | -2.164 |
F.P.f.C | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 65 | 35 | 604 | 284 | -102.31897 | 11.257 | 298.15 | 0.784 | 9.723 | -2.899 |
Q.C.C.a | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 49 | 26 | 473 | 237 | -83.2992 | 28.12 | 298.15 | 0.36 | 5.909 | -1.762 |
S.V.Q.Q | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 31 | 693 | 312 | -100.03077 | 53.614 | 298.15 | 0.645 | 7.763 | -2.315 |
N.Y.A.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 31 | 1,152 | 702 | -95.84434 | 16.474 | 298.15 | 0.999 | 10.49 | -3.127 |
Y.MeT.L.Mef | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 80 | 40 | 5,617 | 906 | -120.8935 | 8.434 | 298.15 | 0.627 | 15.633 | -4.661 |
L.N.c.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 30 | 2,077 | 1,317 | -96.04288 | 13.172 | 298.15 | 0.866 | 11.291 | -3.367 |
Y.I.Y.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 2,422 | 1,157 | -121.06371 | 25.227 | 298.15 | 1.12 | 12.519 | -3.733 |
S.N.F.C | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 31 | 556 | 423 | -95.83032 | 38.616 | 298.15 | 1.148 | 7.114 | -2.121 |
f.Men.t.MeW | C[C@H](O)[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 78 | 42 | 4,465 | 1,363 | -124.71687 | 6.407 | 298.15 | 0.57 | 14.927 | -4.45 |
T.Mel.P.l | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 69 | 31 | 4,776 | 1,030 | -98.70007 | 11.042 | 298.15 | 0.609 | 14.735 | -4.393 |
f.Y.l.N | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 74 | 39 | 2,867 | 1,121 | -116.99277 | 6.268 | 298.15 | 0.964 | 14.111 | -4.207 |
i.G.Y.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 67 | 35 | 1,252 | 391 | -104.15927 | 23.711 | 298.15 | 0.68 | 11.608 | -3.461 |
G.F.T.MeI | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 63 | 31 | 2,448 | 471 | -95.58792 | 39.127 | 298.15 | 0.338 | 12.486 | -3.723 |
V.N.Y.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 32 | 1,675 | 425 | -98.93425 | 20.355 | 298.15 | 0.64 | 11.927 | -3.556 |
MeI.F.c.MeG | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N(C)CC(=O)N1C | 4 | 63 | 31 | 2,024 | 202 | -94.78012 | 24.365 | 298.15 | 0.489 | 12.542 | -3.74 |
G.N.p.L | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 54 | 27 | 598 | 164 | -85.29567 | 17.549 | 298.15 | 0.462 | 9.372 | -2.794 |
G.Mef.N.MeT | C[C@@H](O)[C@H]1C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 61 | 32 | 1,589 | 197 | -98.91954 | 28.087 | 298.15 | 0.796 | 12.362 | -3.686 |
I.S.P.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 65 | 33 | 2,193 | 888 | -101.82683 | 6.433 | 298.15 | 0.811 | 12.531 | -3.736 |
L.A.A.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 1,812 | 203 | -76.72011 | 12.47 | 298.15 | 0.611 | 13.699 | -4.084 |
T.MeS.N.c | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 53 | 28 | 2,273 | 1,023 | -91.34134 | 4.045 | 298.15 | 0.994 | 11.879 | -3.542 |
Meq.n.w.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 72 | 39 | 328 | 201 | -117.58605 | 46.866 | 298.15 | 0.717 | 6.091 | -1.816 |
N.MeT.C.MeY | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 66 | 35 | 1,825 | 427 | -109.41306 | 16.305 | 298.15 | 0.592 | 11.727 | -3.496 |
MeN.T.I.Y | 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](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 36 | 4,355 | 1,142 | -112.49912 | 20.801 | 298.15 | 0.677 | 13.027 | -3.884 |
MeN.A.n.W | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 65 | 36 | 1,833 | 864 | -109.09242 | 7.008 | 298.15 | 0.829 | 12.425 | -3.704 |
P.N.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 319 | 319 | -95.8571 | 17.281 | 298.15 | 0.909 | 6.535 | -1.949 |
MeC.C.MeF.MeF | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 71 | 37 | 3,875 | 638 | -109.73846 | 30.778 | 298.15 | 0.828 | 13.106 | -3.908 |
Men.q.L.w | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 40 | 3,172 | 1,967 | -121.76307 | 15.05 | 298.15 | 0.714 | 12.291 | -3.664 |
Q.A.Mev.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 30 | 2,429 | 483 | -95.80174 | 46.546 | 298.15 | 0.307 | 12.816 | -3.821 |
Y.L.G.MeA | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)CNC1=O | 4 | 60 | 30 | 2,074 | 438 | -92.43503 | 13.949 | 298.15 | 0.476 | 13.43 | -4.004 |
C.Q.Y.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 33 | 1,246 | 1,079 | -102.25746 | 5.166 | 298.15 | 1.083 | 10.892 | -3.247 |
Mel.T.N.S | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 61 | 30 | 2,463 | 918 | -97.59624 | 45.111 | 298.15 | 0.571 | 11.175 | -3.332 |
P.I.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 27 | 1,375 | 175 | -84.12426 | 18.814 | 298.15 | 0.685 | 11.446 | -3.413 |
Mes.N.MeS.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CO | 4 | 56 | 29 | 635 | 206 | -93.41256 | 21.431 | 298.15 | 0.514 | 9.149 | -2.728 |
Q.P.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 52 | 27 | 235 | 111 | -86.1956 | 29.361 | 298.15 | 0.493 | 6.271 | -1.87 |
A.Mev.MeF.S | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1C | 4 | 63 | 31 | 1,433 | 66 | -95.59238 | 95.068 | 298.15 | 0.11 | 11.58 | -3.453 |
V.MeS.W.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C1=O | 4 | 71 | 37 | 2,260 | 1,376 | -112.99457 | 21.001 | 298.15 | 0.594 | 11.138 | -3.321 |
i.C.A.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 1,437 | 372 | -80.7837 | 15.755 | 298.15 | 0.643 | 11.205 | -3.341 |
w.F.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 72 | 40 | 833 | 686 | -118.38587 | 14.983 | 298.15 | 0.855 | 8.013 | -2.389 |
Mew.Mew.Mew.G | CN1C(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 88 | 49 | 3,094 | 1,315 | -138.19101 | 7.566 | 298.15 | 0.529 | 13.374 | -3.987 |
N.W.Y.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 38 | 778 | 632 | -112.06357 | 24.793 | 298.15 | 1.487 | 9.132 | -2.723 |
V.A.A.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 43 | 21 | 302 | 11 | -67.14306 | 92.528 | 298.15 | 0.129 | 9.083 | -2.708 |
N.MeC.Y.F | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CS | 4 | 69 | 38 | 1,587 | 703 | -113.90042 | 12.764 | 298.15 | 0.604 | 10.246 | -3.055 |
c.W.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 34 | 769 | 496 | -102.41029 | 19.595 | 298.15 | 0.938 | 8.564 | -2.553 |
Y.w.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 72 | 41 | 568 | 307 | -117.2921 | 6.861 | 298.15 | 0.742 | 10.562 | -3.149 |
N.S.N.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 26 | 228 | 228 | -84.18979 | 27.625 | 298.15 | 0.758 | 5.095 | -1.519 |
f.V.s.t | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CO)NC1=O | 4 | 61 | 31 | 904 | 215 | -96.49579 | 58.584 | 298.15 | 0.485 | 10.157 | -3.028 |
MeI.C.F.L | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 72 | 34 | 5,232 | 1,461 | -104.27173 | 11.989 | 298.15 | 0.534 | 14.682 | -4.377 |
S.N.S.P | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 50 | 27 | 178 | 175 | -87.08772 | 27.366 | 298.15 | 0.72 | 4.988 | -1.487 |
s.T.L.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC1=O | 4 | 63 | 29 | 2,039 | 504 | -94.27131 | 34.772 | 298.15 | 0.452 | 12.502 | -3.728 |
T.MeQ.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 72 | 33 | 4,498 | 1,686 | -106.19904 | 27.807 | 298.15 | 0.534 | 13.376 | -3.988 |
MeT.Q.V.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC1=O | 4 | 57 | 28 | 1,139 | 216 | -90.36619 | 47.51 | 298.15 | 0.37 | 10.327 | -3.079 |
T.T.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 30 | 808 | 281 | -98.50533 | 64.689 | 298.15 | 0.443 | 8.491 | -2.532 |
MeF.MeF.MeG.MeF | CN1CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C1=O | 4 | 79 | 41 | 3,138 | 98 | -118.13312 | 17.875 | 298.15 | 0.461 | 14.921 | -4.449 |
MeQ.V.S.F | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 34 | 2,468 | 759 | -105.25201 | 27.527 | 298.15 | 0.824 | 12.143 | -3.62 |
T.Mev.Mes.Met | CC(C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 30 | 2,277 | 280 | -98.32997 | 62.577 | 298.15 | 0.308 | 12.104 | -3.609 |
W.n.Met.Men | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 72 | 39 | 1,161 | 376 | -119.49308 | 47.9 | 298.15 | 0.505 | 9.548 | -2.847 |
MeG.p.T.Mew | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 65 | 34 | 1,621 | 379 | -102.32667 | 16.845 | 298.15 | 0.624 | 12.176 | -3.63 |
A.P.L.A | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 53 | 25 | 922 | 66 | -78.79921 | 42.025 | 298.15 | 0.758 | 11.528 | -3.437 |
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