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.N.G.MeC | CN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CS | 4 | 46 | 25 | 778 | 483 | -80.12005 | 14.824 | 298.15 | 0.684 | 8.27 | -2.466 |
i.V.V.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 75 | 36 | 2,315 | 569 | -108.77808 | 46.612 | 298.15 | 0.462 | 12.605 | -3.758 |
N.T.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 32 | 590 | 146 | -103.20249 | 34.968 | 298.15 | 0.26 | 9.503 | -2.833 |
Q.i.P.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 32 | 2,068 | 835 | -101.12947 | 20.644 | 298.15 | 0.415 | 11.586 | -3.454 |
S.T.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 854 | 347 | -94.23477 | 30.586 | 298.15 | 0.569 | 9.503 | -2.833 |
W.S.W.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 70 | 40 | 602 | 568 | -117.36245 | 25.445 | 298.15 | 1.096 | 7.768 | -2.316 |
T.Q.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 30 | 1,078 | 430 | -97.59791 | 37.916 | 298.15 | 0.63 | 9.778 | -2.915 |
w.Q.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 42 | 2,812 | 1,811 | -123.8243 | 16.69 | 298.15 | 0.998 | 11.834 | -3.528 |
N.I.Y.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 1,070 | 699 | -114.92883 | 20.832 | 298.15 | 0.502 | 9.562 | -2.851 |
Y.A.L.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 33 | 3,245 | 935 | -101.94104 | 17.92 | 298.15 | 0.668 | 13.97 | -4.165 |
Mey.W.W.q | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 89 | 50 | 1,323 | 918 | -144.19637 | 37.613 | 298.15 | 0.945 | 8.666 | -2.584 |
F.C.MeV.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 33 | 4,683 | 753 | -101.10715 | 9.818 | 298.15 | 0.436 | 14.892 | -4.44 |
Mes.MeW.MeI.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 73 | 36 | 4,125 | 517 | -109.66062 | 51.923 | 298.15 | 0.467 | 13.586 | -4.051 |
L.MeQ.Y.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 80 | 40 | 5,454 | 2,480 | -124.42929 | 30.903 | 298.15 | 0.655 | 11.902 | -3.549 |
V.Q.Mes.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 1,483 | 488 | -95.68881 | 16.363 | 298.15 | 0.7 | 9.808 | -2.924 |
V.A.Mey.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 64 | 33 | 2,069 | 374 | -102.10059 | 53.322 | 298.15 | 0.389 | 12.251 | -3.653 |
F.T.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 1,065 | 133 | -98.76665 | 61.47 | 298.15 | 0.213 | 11.795 | -3.517 |
S.Mew.L.P | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 36 | 3,087 | 1,154 | -108.65543 | 14.315 | 298.15 | 0.765 | 12.737 | -3.797 |
W.L.P.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 73 | 36 | 3,263 | 1,297 | -107.76415 | 18.317 | 298.15 | 0.885 | 12.381 | -3.691 |
Mei.MeW.C.MeL | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 4 | 82 | 39 | 5,760 | 612 | -118.34849 | 31.444 | 298.15 | 0.569 | 13.808 | -4.117 |
P.I.Y.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 34 | 1,400 | 516 | -103.08257 | 10.006 | 298.15 | 0.668 | 11.728 | -3.497 |
q.Y.C.q | NC(=O)CC[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 66 | 36 | 1,131 | 976 | -111.84389 | 15.649 | 298.15 | 1.208 | 9.112 | -2.717 |
Men.MeG.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 64 | 33 | 1,843 | 210 | -102.10288 | 24.589 | 298.15 | 0.514 | 12.641 | -3.769 |
N.G.n.n | NC(=O)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC1=O | 4 | 49 | 28 | 144 | 143 | -89.78962 | 34.213 | 298.15 | 0.595 | 4.124 | -1.23 |
C.A.C.MeQ | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 52 | 27 | 1,709 | 684 | -86.45965 | 26.832 | 298.15 | 0.775 | 9.575 | -2.855 |
MeA.G.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C)N(C)C1=O | 4 | 45 | 23 | 793 | 158 | -74.44749 | 34.575 | 298.15 | 0.417 | 10.057 | -2.998 |
Mef.MeS.MeS.A | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 61 | 31 | 2,391 | 294 | -96.47938 | 52.06 | 298.15 | 0.535 | 12.172 | -3.629 |
p.c.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC(=O)[C@H]2CCCN2C1=O | 4 | 60 | 28 | 2,467 | 748 | -88.37908 | 31.5 | 298.15 | 0.708 | 11.938 | -3.559 |
I.c.L.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC1=O | 4 | 60 | 28 | 3,728 | 1,758 | -89.4701 | 12.011 | 298.15 | 0.907 | 13.936 | -4.155 |
W.A.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 35 | 2,450 | 800 | -105.60572 | 40.559 | 298.15 | 0.58 | 13.208 | -3.938 |
Q.T.S.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 31 | 674 | 426 | -100.92933 | 37.516 | 298.15 | 1.031 | 7.584 | -2.261 |
C.V.G.P | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 48 | 24 | 450 | 110 | -75.71018 | 25.624 | 298.15 | 0.625 | 9.164 | -2.732 |
L.C.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 29 | 2,931 | 675 | -93.4527 | 10.755 | 298.15 | 0.648 | 13.774 | -4.107 |
Q.Mes.Mes.C | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]1CO | 4 | 56 | 29 | 984 | 382 | -94.50636 | 28.632 | 298.15 | 0.623 | 8.938 | -2.665 |
V.W.L.a | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O | 4 | 69 | 34 | 2,547 | 645 | -102.44373 | 19.979 | 298.15 | 0.619 | 13.082 | -3.9 |
P.L.L.p | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 30 | 3,020 | 628 | -93.62419 | 12.914 | 298.15 | 0.853 | 14.041 | -4.186 |
L.P.P.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 36 | 1,993 | 1,027 | -106.74989 | 13.971 | 298.15 | 0.972 | 11.53 | -3.438 |
V.Mev.MeS.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 59 | 27 | 2,073 | 141 | -87.03369 | 38.597 | 298.15 | 0.345 | 11.939 | -3.56 |
N.Q.Y.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 40 | 621 | 401 | -120.32062 | 29.48 | 298.15 | 0.797 | 7.852 | -2.341 |
q.I.q.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](CCC(N)=O)NC1=O | 4 | 70 | 35 | 798 | 384 | -111.97036 | 15.227 | 298.15 | 0.563 | 9.992 | -2.979 |
Met.S.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 61 | 30 | 2,024 | 621 | -97.59395 | 37.245 | 298.15 | 0.418 | 10.964 | -3.269 |
L.V.G.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 28 | 2,118 | 509 | -89.47078 | 43.416 | 298.15 | 0.527 | 10.801 | -3.22 |
i.Mel.Mel.MeG | CC[C@@H](C)[C@H]1NC(=O)CN(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 73 | 31 | 6,891 | 392 | -98.80132 | 21.481 | 298.15 | 0.427 | 15.596 | -4.65 |
L.Mec.Mel.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 74 | 32 | 8,528 | 2,036 | -102.05017 | 30.732 | 298.15 | 0.824 | 14.844 | -4.426 |
MeC.MeS.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 55 | 28 | 1,087 | 247 | -90.44293 | 73.621 | 298.15 | 0.411 | 8.533 | -2.544 |
W.T.G.Meq | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC1=O | 4 | 65 | 35 | 1,518 | 749 | -106.66358 | 28.157 | 298.15 | 0.734 | 9.342 | -2.785 |
C.L.Mec.N | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 58 | 29 | 2,413 | 1,060 | -92.79289 | 19.176 | 298.15 | 0.837 | 11.713 | -3.492 |
L.Y.A.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 32 | 1,696 | 418 | -99.67407 | 17.167 | 298.15 | 0.393 | 13.041 | -3.888 |
N.C.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 35 | 984 | 691 | -106.7447 | 23.93 | 298.15 | 1.14 | 8.845 | -2.637 |
MeV.P.A.C | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 54 | 26 | 1,289 | 92 | -82.04226 | 37.26 | 298.15 | 0.464 | 11.16 | -3.327 |
N.p.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 990 | 402 | -88.54165 | 20.099 | 298.15 | 0.473 | 9.133 | -2.723 |
a.L.G.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC1=O | 4 | 56 | 27 | 2,131 | 289 | -86.29963 | 18.939 | 298.15 | 0.728 | 13.215 | -3.94 |
S.N.I.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 58 | 30 | 636 | 233 | -96.8607 | 24.879 | 298.15 | 0.475 | 8.721 | -2.6 |
G.T.G.C | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 39 | 21 | 165 | 65 | -68.11615 | 27.032 | 298.15 | 0.669 | 7.022 | -2.094 |
I.MeY.T.Y | 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](Cc2ccc(O)cc2)N(C)C1=O | 4 | 78 | 40 | 4,422 | 1,552 | -121.8021 | 12.826 | 298.15 | 0.407 | 13.731 | -4.094 |
MeI.F.MeL.p | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 78 | 36 | 5,898 | 559 | -109.5159 | 20.575 | 298.15 | 0.415 | 14.545 | -4.337 |
Mey.Mey.T.n | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 76 | 41 | 3,104 | 761 | -125.12847 | 39.073 | 298.15 | 0.919 | 11.829 | -3.527 |
L.Q.Meq.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 76 | 37 | 1,575 | 537 | -118.29802 | 30.39 | 298.15 | 0.321 | 12.172 | -3.629 |
A.MeL.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 29 | 2,815 | 264 | -91.46591 | 48.05 | 298.15 | 0.626 | 13.288 | -3.962 |
i.Y.L.Mes | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 35 | 7,145 | 2,371 | -109.16601 | 12.757 | 298.15 | 0.767 | 14.22 | -4.24 |
T.T.a.S | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 25 | 554 | 91 | -82.5063 | 77.434 | 298.15 | 0.426 | 8.406 | -2.506 |
Q.N.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 28 | 858 | 341 | -89.63035 | 45.142 | 298.15 | 0.905 | 8.976 | -2.676 |
MeW.Mev.S.G | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 64 | 33 | 2,150 | 459 | -100.1634 | 14.213 | 298.15 | 0.293 | 12.99 | -3.873 |
T.l.n.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 31 | 2,414 | 605 | -99.87224 | 13.553 | 298.15 | 0.487 | 12.856 | -3.833 |
G.Mei.Q.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 4 | 66 | 33 | 1,937 | 602 | -101.1855 | 17.872 | 298.15 | 0.379 | 11.633 | -3.468 |
S.Y.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 33 | 2,398 | 808 | -103.73313 | 10.498 | 298.15 | 0.472 | 12.198 | -3.637 |
S.MeL.Y.S | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 65 | 33 | 2,392 | 922 | -103.72958 | 19.701 | 298.15 | 0.78 | 12.153 | -3.623 |
T.S.P.Mey | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 63 | 33 | 1,802 | 501 | -102.72626 | 12.088 | 298.15 | 0.588 | 11.99 | -3.575 |
S.MeS.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 54 | 26 | 2,056 | 314 | -84.7662 | 42.816 | 298.15 | 0.539 | 11.446 | -3.413 |
Mes.MeG.G.C | CN1CC(=O)NCC(=O)N[C@@H](CS)C(=O)N(C)[C@H](CO)C1=O | 4 | 42 | 22 | 432 | 76 | -71.27885 | 17.884 | 298.15 | 0.555 | 9.648 | -2.876 |
A.C.P.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 49 | 25 | 213 | 97 | -77.86653 | 21.09 | 298.15 | 0.475 | 6.867 | -2.048 |
MeA.MeL.Q.MeN | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 69 | 33 | 3,878 | 306 | -105.46351 | 24.877 | 298.15 | 0.946 | 13.452 | -4.011 |
MeA.T.Q.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 1,809 | 139 | -90.36914 | 39.657 | 298.15 | 0.458 | 11.84 | -3.53 |
MeI.C.MeL.S | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 66 | 30 | 5,377 | 822 | -96.612 | 21.631 | 298.15 | 0.711 | 14.227 | -4.242 |
Mew.Mew.Mel.G | CC(C)C[C@@H]1C(=O)NCC(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 83 | 43 | 4,359 | 1,134 | -125.0605 | 8.775 | 298.15 | 0.487 | 14.842 | -4.425 |
MeA.MeG.MeS.Mew | C[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 64 | 33 | 2,806 | 246 | -100.16588 | 11.888 | 298.15 | 0.379 | 14.391 | -4.291 |
V.A.C.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 51 | 25 | 885 | 157 | -78.87912 | 21.59 | 298.15 | 0.757 | 11.199 | -3.339 |
Y.A.MeG.T | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C1=O | 4 | 55 | 29 | 1,678 | 344 | -90.16996 | 14.459 | 298.15 | 0.437 | 12.529 | -3.735 |
C.i.P.P | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 1,276 | 319 | -87.36448 | 21.209 | 298.15 | 1.018 | 10.358 | -3.088 |
C.V.V.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 27 | 1,623 | 90 | -86.224 | 21.091 | 298.15 | 0.559 | 13.256 | -3.952 |
Y.MeY.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 2,010 | 535 | -108.31599 | 20.799 | 298.15 | 0.744 | 11.75 | -3.503 |
Y.A.V.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 1,490 | 502 | -92.51888 | 21.305 | 298.15 | 0.656 | 11.663 | -3.477 |
N.Men.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 33 | 1,485 | 756 | -106.52451 | 13.828 | 298.15 | 0.658 | 10.502 | -3.131 |
Q.L.S.MeS | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 61 | 30 | 1,015 | 512 | -97.59209 | 24.924 | 298.15 | 0.279 | 10.088 | -3.008 |
Q.W.P.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 34 | 394 | 391 | -101.58927 | 14.616 | 298.15 | 1.217 | 7.902 | -2.356 |
V.P.A.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 51 | 25 | 668 | 104 | -78.87737 | 27.777 | 298.15 | 0.553 | 10.347 | -3.085 |
L.T.MeS.Mel | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 31 | 5,312 | 1,369 | -100.60325 | 16.789 | 298.15 | 0.615 | 14.403 | -4.294 |
Mef.F.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 86 | 45 | 4,874 | 2,087 | -129.04575 | 7.799 | 298.15 | 0.836 | 14.803 | -4.414 |
S.G.L.N | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 51 | 26 | 980 | 412 | -84.0278 | 14.813 | 298.15 | 0.701 | 10.508 | -3.133 |
A.A.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 24 | 1,227 | 123 | -77.53848 | 28.899 | 298.15 | 0.518 | 12.194 | -3.636 |
L.t.W.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 67 | 34 | 2,905 | 1,027 | -103.34066 | 14.814 | 298.15 | 0.776 | 13.337 | -3.977 |
i.V.P.T | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 29 | 2,318 | 488 | -92.36609 | 30.732 | 298.15 | 0.573 | 12.285 | -3.663 |
G.f.V.Mec | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CS)N(C)C1=O | 4 | 57 | 29 | 1,578 | 274 | -88.4397 | 24.569 | 298.15 | 0.608 | 12.2 | -3.637 |
S.P.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 63 | 29 | 4,271 | 1,459 | -92.35961 | 13.647 | 298.15 | 0.729 | 13.323 | -3.972 |
S.P.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,020 | 387 | -86.92656 | 13.832 | 298.15 | 0.771 | 10.065 | -3.001 |
I.l.A.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 64 | 28 | 2,156 | 150 | -89.31333 | 38.869 | 298.15 | 0.384 | 13.615 | -4.059 |
MeW.L.F.MeN | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 83 | 43 | 3,602 | 1,025 | -126.98483 | 34.144 | 298.15 | 0.399 | 12.787 | -3.812 |
Meq.P.A.Meq | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 64 | 32 | 496 | 63 | -101.29056 | 78.974 | 298.15 | 0.26 | 7.888 | -2.352 |
N.W.G.C | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 56 | 32 | 393 | 385 | -96.34121 | 8.881 | 298.15 | 0.895 | 7.811 | -2.329 |
C.A.MeT.MeY | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 62 | 32 | 2,614 | 424 | -99.74913 | 14.281 | 298.15 | 0.519 | 13.549 | -4.04 |
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