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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Men.V.MeC.MeC | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 61 | 30 | 1,690 | 210 | -95.95418 | 34.546 | 298.15 | 0.361 | 12.192 | -3.635 |
W.P.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 38 | 3,048 | 1,846 | -114.25766 | 13.915 | 298.15 | 1.074 | 11.881 | -3.542 |
A.L.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 33 | 2,605 | 679 | -101.94001 | 30.798 | 298.15 | 0.501 | 13.415 | -4 |
F.L.S.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,839 | 477 | -99.65788 | 18.686 | 298.15 | 0.648 | 12.122 | -3.614 |
A.A.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 1,525 | 167 | -76.71945 | 21.87 | 298.15 | 0.658 | 13.036 | -3.887 |
S.I.Y.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 33 | 1,891 | 776 | -101.82692 | 26.666 | 298.15 | 0.975 | 10.982 | -3.274 |
C.A.G.Y | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 49 | 27 | 487 | 237 | -83.01555 | 10.972 | 298.15 | 0.42 | 9.35 | -2.788 |
L.Mel.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 31 | 5,672 | 1,763 | -99.70271 | 23.081 | 298.15 | 0.527 | 13.763 | -4.103 |
P.p.Mec.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 29 | 1,895 | 279 | -90.53176 | 12.282 | 298.15 | 0.587 | 12.711 | -3.79 |
Y.C.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 34 | 337 | 246 | -104.34475 | 28.36 | 298.15 | 0.697 | 6.217 | -1.854 |
P.T.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 30 | 571 | 92 | -91.42025 | 23.939 | 298.15 | 0.608 | 10.618 | -3.166 |
L.A.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 27 | 2,791 | 504 | -86.21964 | 12.776 | 298.15 | 0.736 | 14.161 | -4.222 |
W.Q.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 44 | 1,472 | 1,173 | -129.29885 | 16.234 | 298.15 | 1.212 | 9.858 | -2.939 |
C.Y.C.f | O=C1N[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 63 | 35 | 1,342 | 760 | -104.31835 | 3.917 | 298.15 | 0.962 | 12.386 | -3.693 |
G.Y.p.s | O=C1CNC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 53 | 29 | 235 | 160 | -89.15878 | 38.175 | 298.15 | 0.547 | 5.117 | -1.526 |
A.L.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 27 | 3,378 | 523 | -86.21934 | 7.768 | 298.15 | 0.717 | 14.594 | -4.351 |
C.W.W.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 73 | 42 | 1,260 | 1,250 | -122.14133 | 12.327 | 298.15 | 1.549 | 9.351 | -2.788 |
A.N.P.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 31 | 228 | 85 | -93.85228 | 50.192 | 298.15 | 0.554 | 6.786 | -2.023 |
G.MeS.MeS.l | CC(C)C[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)CNC1=O | 4 | 54 | 26 | 2,245 | 409 | -84.76037 | 27.269 | 298.15 | 0.512 | 12.257 | -3.654 |
MeA.G.MeL.f | CC(C)C[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N1C | 4 | 62 | 30 | 1,993 | 109 | -91.52855 | 21.003 | 298.15 | 0.302 | 14.381 | -4.288 |
I.V.L.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 78 | 37 | 2,541 | 801 | -111.94145 | 50.108 | 298.15 | 0.633 | 12.498 | -3.726 |
MeF.I.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O | 4 | 72 | 34 | 4,881 | 1,109 | -105.08959 | 17.406 | 298.15 | 0.646 | 13.803 | -4.115 |
t.I.p.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 4 | 71 | 36 | 2,788 | 1,073 | -108.66661 | 6.728 | 298.15 | 0.808 | 13.004 | -3.877 |
I.p.V.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C1=O | 4 | 63 | 29 | 1,518 | 121 | -90.46463 | 30.624 | 298.15 | 0.679 | 11.099 | -3.309 |
Q.L.P.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 31 | 793 | 154 | -97.96325 | 29.495 | 298.15 | 0.372 | 11.992 | -3.575 |
C.L.S.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 1,960 | 1,188 | -103.41174 | 8.083 | 298.15 | 1.01 | 12.739 | -3.798 |
Q.V.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 35 | 2,434 | 627 | -108.43817 | 30.148 | 298.15 | 0.448 | 11.054 | -3.296 |
MeQ.N.F.a | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 64 | 34 | 765 | 263 | -104.51814 | 57.684 | 298.15 | 0.576 | 8.766 | -2.614 |
L.Y.Q.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 36 | 1,234 | 495 | -110.59909 | 18.914 | 298.15 | 0.544 | 9.707 | -2.894 |
V.Mec.N.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 55 | 28 | 1,948 | 737 | -90.44296 | 18.604 | 298.15 | 0.628 | 10.952 | -3.265 |
Mef.MeC.Mef.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 81 | 43 | 4,975 | 815 | -125.45784 | 19.552 | 298.15 | 0.659 | 15.26 | -4.55 |
V.S.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 30 | 2,036 | 828 | -96.70025 | 31.987 | 298.15 | 0.472 | 11.072 | -3.301 |
c.C.c.F | O=C1N[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N[C@H]1CS | 4 | 53 | 29 | 1,383 | 912 | -88.60089 | 2.686 | 298.15 | 1.126 | 12.337 | -3.678 |
MeA.G.F.MeW | C[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 67 | 36 | 1,189 | 248 | -104.65433 | 49.723 | 298.15 | 0.619 | 11.267 | -3.359 |
W.I.V.w | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 83 | 43 | 2,465 | 1,219 | -125.07201 | 15.923 | 298.15 | 0.5 | 12.794 | -3.815 |
V.I.C.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 29 | 3,034 | 873 | -92.7129 | 13.489 | 298.15 | 0.659 | 12.934 | -3.856 |
N.V.c.Q | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 4 | 58 | 30 | 856 | 462 | -96.04742 | 36.359 | 298.15 | 0.506 | 8.07 | -2.406 |
F.Q.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 1,443 | 386 | -105.26045 | 53.297 | 298.15 | 0.384 | 9.956 | -2.968 |
F.n.V.F | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 37 | 1,428 | 441 | -109.7478 | 29.719 | 298.15 | 0.797 | 11.472 | -3.421 |
P.F.W.P | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccccc1 | 4 | 72 | 39 | 356 | 225 | -112.13938 | 11.872 | 298.15 | 0.792 | 8.266 | -2.465 |
S.P.F.Y | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 66 | 36 | 1,196 | 536 | -107.21623 | 13.085 | 298.15 | 0.991 | 10.117 | -3.016 |
L.I.S.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 30 | 2,744 | 831 | -96.53731 | 25.491 | 298.15 | 0.574 | 13.593 | -4.053 |
N.I.Y.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 33 | 1,365 | 565 | -102.09983 | 32.687 | 298.15 | 0.78 | 10.46 | -3.119 |
C.C.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 2,158 | 1,013 | -98.92699 | 5.498 | 298.15 | 0.822 | 13.744 | -4.098 |
i.p.w.T | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 4 | 71 | 36 | 2,963 | 1,217 | -108.66163 | 16.876 | 298.15 | 0.883 | 12.441 | -3.709 |
Mes.I.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 64 | 33 | 2,216 | 952 | -100.16439 | 16.205 | 298.15 | 0.61 | 11.884 | -3.543 |
V.Mel.F.V | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 74 | 34 | 3,955 | 691 | -104.19821 | 21.758 | 298.15 | 0.284 | 14.044 | -4.187 |
S.MeT.S.s | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 50 | 26 | 673 | 202 | -86.56222 | 69.366 | 298.15 | 0.644 | 7.245 | -2.16 |
G.A.y.T | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 28 | 468 | 115 | -87.00738 | 40.222 | 298.15 | 0.556 | 9.475 | -2.825 |
Men.C.N.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]1CC(N)=O | 4 | 56 | 31 | 174 | 86 | -99.37006 | 80.096 | 298.15 | 0.403 | 3.974 | -1.185 |
W.C.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 42 | 1,811 | 1,298 | -121.98132 | 20.161 | 298.15 | 1.156 | 11.418 | -3.404 |
T.W.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 81 | 43 | 2,233 | 1,320 | -125.96947 | 20.17 | 298.15 | 0.799 | 12.17 | -3.628 |
C.Y.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 31 | 1,348 | 782 | -95.84413 | 12.193 | 298.15 | 1.225 | 11.037 | -3.291 |
Q.V.Y.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 1,487 | 533 | -109.33738 | 38.639 | 298.15 | 0.389 | 10.255 | -3.057 |
P.L.MeC.Mev | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 66 | 30 | 3,042 | 361 | -94.7102 | 46.85 | 298.15 | 0.462 | 12.674 | -3.779 |
c.c.Mey.Mey | CN1C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 70 | 38 | 3,203 | 1,400 | -114.72293 | 11.613 | 298.15 | 0.907 | 13.223 | -3.943 |
I.n.S.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 1,257 | 567 | -91.26069 | 20.568 | 298.15 | 0.952 | 10.462 | -3.119 |
N.A.MeF.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 30 | 1,072 | 198 | -91.68709 | 31.735 | 298.15 | 0.544 | 11.431 | -3.408 |
G.G.F.F | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN1 | 4 | 54 | 30 | 201 | 106 | -87.41197 | 34.826 | 298.15 | 0.658 | 7.057 | -2.104 |
G.a.W.Met | C[C@H](O)[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 58 | 31 | 1,158 | 295 | -93.83461 | 13.511 | 298.15 | 0.612 | 12.575 | -3.749 |
MeS.Mec.Men.W | CN1C(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CC(N)=O | 4 | 69 | 37 | 1,607 | 452 | -113.0763 | 49.279 | 298.15 | 0.727 | 10.388 | -3.097 |
P.Y.A.Met | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 62 | 32 | 1,850 | 440 | -98.65962 | 8.076 | 298.15 | 0.553 | 12.991 | -3.873 |
V.A.MeQ.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 4 | 60 | 29 | 2,023 | 284 | -93.53562 | 58.588 | 298.15 | 0.45 | 11.552 | -3.444 |
V.c.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 2,760 | 806 | -97.94405 | 13.677 | 298.15 | 0.705 | 13.136 | -3.916 |
V.P.MeI.q | CC[C@H](C)[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 69 | 32 | 3,460 | 726 | -101.12425 | 28.619 | 298.15 | 0.811 | 12.927 | -3.854 |
L.L.Mey.MeV | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 81 | 37 | 5,746 | 603 | -114.60416 | 37.442 | 298.15 | 0.589 | 15.066 | -4.492 |
L.Y.MeA.q | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 35 | 3,715 | 1,036 | -108.43647 | 26.109 | 298.15 | 0.705 | 12.84 | -3.828 |
S.G.G.G | O=C1CNC(=O)CNC(=O)[C@H](CO)NC(=O)CN1 | 4 | 32 | 18 | 20 | 20 | -58.53098 | 79.329 | 298.15 | 0.365 | 1.682 | -0.502 |
MeF.Y.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 79 | 43 | 3,127 | 1,293 | -127.18947 | 9.862 | 298.15 | 0.71 | 13.597 | -4.054 |
L.Mes.P.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C1=O | 4 | 58 | 28 | 2,842 | 1,252 | -89.26951 | 5.061 | 298.15 | 0.835 | 12.856 | -3.833 |
Mei.I.C.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 68 | 30 | 4,745 | 1,096 | -95.71837 | 13.455 | 298.15 | 0.569 | 13.612 | -4.058 |
I.C.Mev.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 59 | 27 | 2,750 | 375 | -86.21946 | 34.676 | 298.15 | 0.475 | 13.372 | -3.987 |
L.S.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 3,443 | 1,726 | -99.86579 | 28.137 | 298.15 | 0.659 | 11.733 | -3.498 |
L.G.P.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 64 | 33 | 1,357 | 733 | -98.26034 | 8.216 | 298.15 | 0.718 | 11.502 | -3.429 |
G.C.Y.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 53 | 30 | 687 | 499 | -92.67671 | 16.56 | 298.15 | 1.277 | 9.229 | -2.751 |
G.P.w.Men | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]1CC(N)=O | 4 | 62 | 34 | 402 | 246 | -101.5894 | 34.287 | 298.15 | 0.961 | 7.532 | -2.246 |
Q.Y.Mey.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 84 | 43 | 4,339 | 1,823 | -130.56345 | 18.757 | 298.15 | 0.925 | 12.563 | -3.746 |
Q.MeW.Y.Y | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 86 | 48 | 2,667 | 1,718 | -140.53079 | 17.44 | 298.15 | 0.987 | 11.14 | -3.321 |
S.V.F.C | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 30 | 922 | 313 | -92.50379 | 15.256 | 298.15 | 0.455 | 10.501 | -3.131 |
S.F.F.P | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1ccccc1 | 4 | 65 | 35 | 672 | 342 | -103.13769 | 14.815 | 298.15 | 0.815 | 9.281 | -2.767 |
L.L.w.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 83 | 42 | 4,591 | 2,352 | -124.57328 | 12.03 | 298.15 | 0.871 | 14.851 | -4.428 |
P.MeA.F.F | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 67 | 35 | 724 | 85 | -102.24357 | 30.096 | 298.15 | 0.613 | 11.608 | -3.461 |
L.P.T.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 29 | 1,598 | 278 | -93.26444 | 30.763 | 298.15 | 0.669 | 11.806 | -3.52 |
MeN.Q.Q.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 70 | 35 | 1,448 | 611 | -111.95814 | 35.91 | 298.15 | 0.506 | 10.276 | -3.064 |
C.V.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 2,263 | 502 | -97.94091 | 11.659 | 298.15 | 0.483 | 12.948 | -3.861 |
L.G.I.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 26 | 1,469 | 367 | -83.8695 | 16.98 | 298.15 | 0.532 | 12.123 | -3.614 |
I.W.V.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 36 | 2,468 | 764 | -109.67225 | 22.154 | 298.15 | 0.636 | 13.253 | -3.952 |
S.L.A.N | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 54 | 27 | 1,527 | 455 | -87.19739 | 17.698 | 298.15 | 0.752 | 11.809 | -3.521 |
F.G.i.I | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 65 | 31 | 1,775 | 302 | -94.69359 | 28.216 | 298.15 | 0.486 | 12.812 | -3.82 |
P.F.F.Mec | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 4 | 68 | 36 | 2,389 | 876 | -105.48337 | 4.113 | 298.15 | 0.718 | 13.505 | -4.027 |
S.s.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 26 | 652 | 104 | -84.77126 | 86.501 | 298.15 | 0.247 | 9.28 | -2.767 |
L.MeA.Y.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C1=O | 4 | 64 | 32 | 2,859 | 631 | -99.67105 | 16.203 | 298.15 | 0.595 | 13.418 | -4 |
Mec.A.Mec.MeS | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 52 | 26 | 2,078 | 319 | -84.02275 | 32.784 | 298.15 | 0.588 | 12.286 | -3.663 |
T.I.A.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 63 | 31 | 1,287 | 250 | -95.59615 | 34.634 | 298.15 | 0.446 | 12.092 | -3.605 |
Y.I.V.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 31 | 1,394 | 310 | -95.60631 | 20.741 | 298.15 | 0.356 | 11.922 | -3.555 |
c.F.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC1=O | 4 | 67 | 35 | 1,941 | 590 | -103.33205 | 15.055 | 298.15 | 0.711 | 12.617 | -3.762 |
G.L.Y.F | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 35 | 1,583 | 493 | -104.16032 | 11.191 | 298.15 | 0.761 | 12.641 | -3.769 |
L.C.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 30 | 6,713 | 2,058 | -95.72031 | 2.094 | 298.15 | 0.929 | 15.731 | -4.69 |
q.V.MeW.S | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 71 | 37 | 2,497 | 1,090 | -112.99931 | 34.261 | 298.15 | 0.766 | 11.005 | -3.281 |
Met.Met.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 67 | 31 | 2,471 | 353 | -99.59007 | 43.188 | 298.15 | 0.349 | 11.978 | -3.571 |
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