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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mev.S.C.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 60 | 28 | 1,780 | 170 | -90.28194 | 44.566 | 298.15 | 0.361 | 11.726 | -3.496 |
MeG.N.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 33 | 2,027 | 530 | -102.10187 | 24.739 | 298.15 | 0.662 | 11.61 | -3.462 |
T.Q.MeW.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 82 | 45 | 2,082 | 1,215 | -132.46519 | 38.501 | 298.15 | 1.041 | 10.311 | -3.074 |
F.V.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 30 | 1,125 | 131 | -91.53238 | 35.214 | 298.15 | 0.275 | 12.075 | -3.6 |
Y.MeL.MeC.Y | CC(C)C[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 78 | 40 | 4,405 | 909 | -120.98307 | 14.494 | 298.15 | 0.812 | 13.924 | -4.152 |
G.N.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 34 | 1,339 | 797 | -102.59844 | 27.633 | 298.15 | 1.141 | 10.742 | -3.203 |
A.f.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 59 | 29 | 1,209 | 107 | -88.36666 | 17.592 | 298.15 | 0.382 | 13.109 | -3.908 |
C.Q.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 1,181 | 695 | -108.51548 | 13.566 | 298.15 | 0.79 | 10.98 | -3.274 |
L.Y.Y.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 82 | 44 | 2,521 | 1,106 | -130.37105 | 6.98 | 298.15 | 1.087 | 13.503 | -4.026 |
Meq.A.Men.Met | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 64 | 32 | 1,656 | 131 | -103.19331 | 60.341 | 298.15 | 0.307 | 11.808 | -3.52 |
Y.I.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 74 | 38 | 4,121 | 1,454 | -112.65032 | 13.87 | 298.15 | 0.903 | 13.42 | -4.001 |
I.L.V.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 65 | 29 | 2,400 | 395 | -93.37193 | 41.534 | 298.15 | 0.463 | 13.05 | -3.891 |
T.C.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 1,533 | 485 | -87.19588 | 11.095 | 298.15 | 0.626 | 12.313 | -3.671 |
F.I.G.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 60 | 31 | 1,243 | 423 | -94.85364 | 23.727 | 298.15 | 0.751 | 11.117 | -3.315 |
I.Q.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 1,233 | 354 | -99.05148 | 52.662 | 298.15 | 0.307 | 10.902 | -3.25 |
P.P.MeT.C | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 56 | 28 | 608 | 102 | -88.26472 | 9.143 | 298.15 | 0.556 | 10.981 | -3.274 |
C.P.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,301 | 570 | -86.10443 | 24.286 | 298.15 | 0.924 | 10.268 | -3.061 |
Mey.Mey.W.Mef | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 95 | 52 | 4,738 | 1,018 | -148.91869 | 21.141 | 298.15 | 0.703 | 13.763 | -4.103 |
P.n.f.p | NC(=O)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 62 | 33 | 301 | 197 | -99.17257 | 11.117 | 298.15 | 0.802 | 8.43 | -2.513 |
V.V.G.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 27 | 1,011 | 140 | -86.30627 | 88.587 | 298.15 | 0.254 | 8.739 | -2.606 |
Q.s.L.G | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 54 | 27 | 1,642 | 748 | -87.20019 | 18.326 | 298.15 | 0.944 | 10.666 | -3.18 |
Mec.Mec.Men.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H]1CS | 4 | 65 | 34 | 1,048 | 227 | -104.51472 | 31.328 | 298.15 | 0.67 | 11.236 | -3.35 |
Y.Y.C.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 74 | 42 | 1,712 | 1,046 | -124.1139 | 2.73 | 298.15 | 0.959 | 13.123 | -3.913 |
N.F.y.MeG | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C1=O | 4 | 65 | 36 | 835 | 271 | -107.49104 | 14.919 | 298.15 | 0.734 | 10.104 | -3.012 |
L.F.P.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 33 | 3,777 | 935 | -100.02096 | 24.422 | 298.15 | 0.769 | 13.219 | -3.941 |
W.A.Mew.Y | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 82 | 46 | 3,320 | 1,671 | -131.36609 | 8.265 | 298.15 | 0.853 | 13.549 | -4.039 |
G.C.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 56 | 26 | 2,461 | 591 | -83.05221 | 7.905 | 298.15 | 0.753 | 13.957 | -4.161 |
F.G.L.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 53 | 27 | 426 | 74 | -82.02768 | 20.971 | 298.15 | 0.52 | 10.583 | -3.155 |
G.T.V.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 25 | 436 | 53 | -81.6073 | 80.063 | 298.15 | 0.236 | 9.293 | -2.771 |
Mel.T.T.N | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 64 | 31 | 1,467 | 288 | -100.77103 | 43.291 | 298.15 | 0.41 | 11.68 | -3.483 |
Q.MeW.t.MeQ | 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](CCC(N)=O)N(C)C1=O | 4 | 78 | 41 | 3,104 | 1,515 | -125.82789 | 29.704 | 298.15 | 0.629 | 11.066 | -3.299 |
W.MeI.T.MeY | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 84 | 43 | 5,362 | 1,222 | -128.63252 | 14.583 | 298.15 | 0.522 | 15.23 | -4.541 |
T.A.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 48 | 24 | 254 | 30 | -76.53157 | 81.404 | 298.15 | 0.238 | 8.064 | -2.404 |
S.MeC.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 2,812 | 686 | -91.17928 | 9.136 | 298.15 | 0.627 | 13.081 | -3.9 |
W.N.Y.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 43 | 1,471 | 1,316 | -128.05887 | 8.176 | 298.15 | 1.086 | 9.99 | -2.979 |
Q.MeL.Y.Q | 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](CCC(N)=O)C(=O)N1C | 4 | 77 | 39 | 3,422 | 1,956 | -121.26331 | 27.78 | 298.15 | 0.704 | 11.896 | -3.547 |
W.V.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 40 | 1,767 | 558 | -117.32798 | 45.101 | 298.15 | 0.497 | 12.43 | -3.706 |
T.MeF.Men.MeF | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 77 | 40 | 4,938 | 553 | -120.14088 | 34.37 | 298.15 | 0.495 | 14 | -4.174 |
G.G.V.MeT | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 47 | 23 | 709 | 49 | -74.37063 | 89.648 | 298.15 | 0.216 | 9.074 | -2.705 |
S.MeV.A.C | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 51 | 25 | 1,414 | 194 | -80.78114 | 50.909 | 298.15 | 0.636 | 10.415 | -3.105 |
MeW.Men.Mey.Mey | CN1C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 92 | 50 | 6,713 | 1,901 | -146.8552 | 12.749 | 298.15 | 0.704 | 15.126 | -4.51 |
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 | 1,936 | 1,144 | -104.23159 | 10.948 | 298.15 | 0.863 | 11.65 | -3.473 |
Y.Y.A.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1C | 4 | 74 | 38 | 3,459 | 781 | -114.56935 | 10.71 | 298.15 | 0.545 | 13.994 | -4.172 |
a.Y.G.Men | C[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 30 | 621 | 171 | -92.59613 | 35.584 | 298.15 | 0.549 | 9.919 | -2.957 |
Q.F.Mey.W | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 85 | 47 | 3,041 | 1,870 | -136.45167 | 4.758 | 298.15 | 0.894 | 12.907 | -3.848 |
Mef.Mel.Mev.F | CC(C)C[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 84 | 40 | 5,336 | 211 | -119.07995 | 63.225 | 298.15 | 0.438 | 14.826 | -4.42 |
Y.F.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 34 | 1,049 | 404 | -101.8916 | 21.928 | 298.15 | 0.753 | 10.473 | -3.122 |
Q.I.Y.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 38 | 1,402 | 887 | -118.09841 | 20.146 | 298.15 | 0.695 | 10.755 | -3.207 |
s.Mec.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)NC1=O | 4 | 55 | 27 | 3,016 | 987 | -87.19104 | 14.631 | 298.15 | 1.056 | 12.451 | -3.712 |
Meq.Men.Men.V | 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](CCC(N)=O)N(C)C1=O | 4 | 70 | 35 | 1,775 | 196 | -111.96284 | 40.803 | 298.15 | 0.156 | 11.057 | -3.297 |
C.Meq.Mec.W | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 69 | 37 | 1,880 | 1,009 | -112.25677 | 20.433 | 298.15 | 0.969 | 10.766 | -3.21 |
Q.A.Y.w | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 40 | 2,179 | 1,396 | -118.40029 | 6.513 | 298.15 | 1.004 | 11.984 | -3.573 |
Q.I.Q.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 31 | 1,455 | 666 | -99.12991 | 45.639 | 298.15 | 0.633 | 10.226 | -3.049 |
G.T.Q.MeV | CC(C)[C@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 57 | 28 | 915 | 123 | -90.36849 | 86.541 | 298.15 | 0.301 | 8.942 | -2.666 |
Y.A.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 48 | 26 | 231 | 53 | -79.77262 | 39.321 | 298.15 | 0.147 | 8.087 | -2.411 |
A.W.MeF.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 38 | 2,327 | 731 | -111.89127 | 23.655 | 298.15 | 0.553 | 12.321 | -3.673 |
V.MeS.Meq.Mef | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 73 | 36 | 5,214 | 821 | -111.58341 | 39.847 | 298.15 | 0.633 | 12.494 | -3.725 |
MeN.Q.A.S | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 55 | 29 | 1,016 | 417 | -93.69156 | 31.364 | 298.15 | 0.68 | 8.946 | -2.667 |
L.I.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 68 | 30 | 2,978 | 707 | -96.53653 | 29.59 | 298.15 | 0.48 | 13.533 | -4.035 |
V.Mey.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 69 | 33 | 4,157 | 606 | -101.93982 | 14.945 | 298.15 | 0.383 | 13.204 | -3.937 |
W.I.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 1,654 | 971 | -103.41084 | 15.034 | 298.15 | 1.046 | 11.635 | -3.469 |
W.Y.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 40 | 1,421 | 457 | -119.14137 | 70.493 | 298.15 | 0.62 | 9.318 | -2.778 |
T.q.a.C | C[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 27 | 874 | 441 | -87.27979 | 29.109 | 298.15 | 0.821 | 9.069 | -2.704 |
V.f.t.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 1,542 | 571 | -105.25845 | 46.087 | 298.15 | 0.433 | 10.157 | -3.028 |
L.Y.Q.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 80 | 41 | 6,609 | 2,777 | -123.32147 | 7.887 | 298.15 | 0.6 | 14.054 | -4.19 |
L.t.Mev.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 72 | 34 | 3,282 | 598 | -105.09526 | 24.163 | 298.15 | 0.478 | 13.796 | -4.113 |
Y.Mei.n.Mec | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 71 | 36 | 2,573 | 486 | -111.68155 | 37.923 | 298.15 | 0.685 | 11.943 | -3.561 |
S.T.C.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 47 | 25 | 831 | 548 | -81.75667 | 8.262 | 298.15 | 0.713 | 9.525 | -2.84 |
F.Y.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 37 | 1,797 | 623 | -109.4855 | 18.496 | 298.15 | 0.782 | 12.015 | -3.582 |
F.n.MeG.MeQ | CN1CC(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C1=O | 4 | 64 | 34 | 1,600 | 293 | -104.52575 | 18.53 | 298.15 | 0.607 | 11.001 | -3.28 |
L.P.N.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 28 | 730 | 79 | -88.46137 | 37.501 | 298.15 | 0.377 | 9.442 | -2.815 |
p.Mef.MeW.Mef | CN1C(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 87 | 46 | 3,830 | 718 | -131.20372 | 14.576 | 298.15 | 0.779 | 14.801 | -4.413 |
G.V.S.F | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 28 | 402 | 118 | -86.09214 | 59.269 | 298.15 | 0.477 | 8.378 | -2.498 |
C.C.L.Mec | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 55 | 27 | 3,744 | 2,240 | -86.37239 | 5.504 | 298.15 | 1.021 | 13.946 | -4.158 |
G.Mef.q.S | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 58 | 31 | 1,197 | 486 | -95.74986 | 13.696 | 298.15 | 0.716 | 9.907 | -2.954 |
Q.Y.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 3,582 | 1,510 | -116.99064 | 18.983 | 298.15 | 1.071 | 11.982 | -3.573 |
MeG.I.Mei.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 65 | 29 | 3,175 | 168 | -93.37435 | 40.534 | 298.15 | 0.402 | 13.656 | -4.071 |
A.T.l.q | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 60 | 29 | 1,926 | 598 | -93.53836 | 25.428 | 298.15 | 0.507 | 11.586 | -3.454 |
W.V.Mev.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 83 | 43 | 2,882 | 1,145 | -125.07159 | 60.254 | 298.15 | 0.656 | 11.36 | -3.387 |
T.C.C.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 27 | 973 | 605 | -87.35682 | 7.687 | 298.15 | 0.903 | 10.308 | -3.073 |
i.I.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 78 | 36 | 4,019 | 1,127 | -111.43858 | 21.915 | 298.15 | 0.564 | 13.605 | -4.056 |
F.Q.Mes.F | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CO | 4 | 71 | 38 | 561 | 210 | -113.81163 | 44.628 | 298.15 | 0.519 | 7.705 | -2.297 |
P.W.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 67 | 34 | 1,976 | 768 | -101.42839 | 16.058 | 298.15 | 0.778 | 12.186 | -3.633 |
p.Mes.MeV.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 63 | 29 | 1,633 | 72 | -92.35948 | 58.587 | 298.15 | 0.33 | 11.892 | -3.546 |
L.A.N.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 65 | 30 | 2,678 | 265 | -95.80203 | 37.013 | 298.15 | 0.357 | 13.4 | -3.995 |
Mey.Q.Y.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 76 | 42 | 2,452 | 1,436 | -127.56028 | 5.618 | 298.15 | 1.074 | 12.877 | -3.839 |
MeQ.P.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 58 | 29 | 739 | 139 | -90.61637 | 30.84 | 298.15 | 0.521 | 8.447 | -2.518 |
T.A.MeA.A | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 47 | 23 | 774 | 24 | -74.37513 | 98.78 | 298.15 | 0.04 | 10.454 | -3.117 |
s.Y.MeY.MeT | C[C@@H](O)[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 73 | 39 | 2,303 | 722 | -119.52697 | 29.059 | 298.15 | 0.575 | 11.7 | -3.488 |
Y.S.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 31 | 951 | 466 | -98.29665 | 17.68 | 298.15 | 0.708 | 9.013 | -2.687 |
P.Q.Q.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 55 | 29 | 118 | 117 | -91.79015 | 17.412 | 298.15 | 0.432 | 4.923 | -1.468 |
C.Mei.Y.G | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1C | 4 | 61 | 31 | 2,509 | 724 | -95.68183 | 9.821 | 298.15 | 0.647 | 13.464 | -4.014 |
Men.p.p.l | CC(C)C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 64 | 31 | 2,547 | 373 | -96.94769 | 9.429 | 298.15 | 0.749 | 13.341 | -3.978 |
S.MeS.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 48 | 24 | 1,020 | 223 | -78.42825 | 57.621 | 298.15 | 0.556 | 9.507 | -2.834 |
C.Mec.Q.MeF | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CS | 4 | 65 | 34 | 3,840 | 1,406 | -104.51382 | 9.764 | 298.15 | 0.907 | 13.166 | -3.926 |
S.N.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 53 | 28 | 457 | 251 | -90.257 | 24.977 | 298.15 | 0.712 | 7.325 | -2.184 |
W.N.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 38 | 1,493 | 934 | -115.42879 | 26.484 | 298.15 | 0.772 | 9.591 | -2.86 |
y.S.T.p | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 4 | 60 | 32 | 759 | 401 | -99.55946 | 21.832 | 298.15 | 0.733 | 8.234 | -2.455 |
MeV.s.l.MeV | CC(C)C[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 4 | 68 | 30 | 3,577 | 454 | -96.53246 | 20.716 | 298.15 | 0.586 | 13.317 | -3.971 |
y.I.S.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 32 | 1,459 | 571 | -100.56562 | 23.447 | 298.15 | 0.59 | 10.59 | -3.157 |
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