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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
V.MeI.T.A | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 62 | 28 | 2,142 | 153 | -90.20753 | 80.441 | 298.15 | 0.274 | 12.207 | -3.64 |
Mec.F.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 64 | 32 | 3,292 | 1,271 | -98.83463 | 19.223 | 298.15 | 0.75 | 13.159 | -3.923 |
N.W.P.MeS | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CO | 4 | 66 | 36 | 983 | 562 | -108.82306 | 9.48 | 298.15 | 0.817 | 9.602 | -2.863 |
MeF.N.Y.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 80 | 41 | 5,241 | 1,084 | -123.32004 | 14.611 | 298.15 | 0.785 | 14.81 | -4.416 |
a.V.A.F | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 804 | 55 | -85.20123 | 55.672 | 298.15 | 0.346 | 11.071 | -3.301 |
W.Q.S.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 73 | 41 | 865 | 755 | -122.46195 | 10.8 | 298.15 | 1.114 | 9.531 | -2.842 |
n.y.MeV.A | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 64 | 33 | 1,322 | 171 | -102.10454 | 44.592 | 298.15 | 0.364 | 11.172 | -3.331 |
Y.S.G.i | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 30 | 978 | 330 | -93.3335 | 27.559 | 298.15 | 0.599 | 10.185 | -3.037 |
F.N.c.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC1=O | 4 | 65 | 36 | 586 | 302 | -106.65832 | 31.626 | 298.15 | 0.958 | 8.251 | -2.46 |
Q.A.w.T | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 35 | 2,312 | 1,171 | -106.66637 | 14.592 | 298.15 | 1.171 | 12.11 | -3.611 |
I.MeF.Y.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 74 | 38 | 4,403 | 1,697 | -113.7361 | 7.275 | 298.15 | 0.553 | 14.575 | -4.346 |
Q.G.G.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 4 | 55 | 31 | 146 | 146 | -93.09633 | 24.909 | 298.15 | 0.706 | 5.128 | -1.529 |
W.A.Mei.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N1C | 4 | 75 | 36 | 4,362 | 1,351 | -108.76957 | 18.96 | 298.15 | 0.632 | 14.617 | -4.358 |
W.P.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 36 | 1,453 | 664 | -106.74981 | 11.346 | 298.15 | 0.541 | 10.5 | -3.131 |
C.V.A.G | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 44 | 22 | 380 | 35 | -70.38688 | 36.431 | 298.15 | 0.339 | 9.691 | -2.889 |
P.W.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 72 | 40 | 810 | 523 | -114.56113 | 17.979 | 298.15 | 1.211 | 9.648 | -2.877 |
Mes.I.G.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 60 | 30 | 1,382 | 376 | -92.41994 | 39.395 | 298.15 | 0.45 | 11.084 | -3.305 |
I.S.Q.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 32 | 2,260 | 718 | -103.03184 | 21.292 | 298.15 | 0.584 | 12.455 | -3.713 |
P.Y.P.a | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 31 | 249 | 105 | -93.58938 | 22.158 | 298.15 | 0.69 | 8.864 | -2.643 |
L.i.MeW.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 85 | 42 | 5,483 | 2,382 | -123.65735 | 8.573 | 298.15 | 0.624 | 15.098 | -4.501 |
A.p.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 62 | 28 | 2,632 | 317 | -88.30116 | 19.078 | 298.15 | 0.475 | 13.263 | -3.954 |
F.a.Y.Q | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 37 | 2,065 | 816 | -110.65779 | 15.372 | 298.15 | 1.247 | 11.762 | -3.507 |
s.Q.Men.C | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]1CC(N)=O | 4 | 56 | 30 | 1,170 | 694 | -96.94053 | 14.394 | 298.15 | 0.85 | 8.883 | -2.649 |
s.s.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O | 4 | 57 | 27 | 1,793 | 325 | -87.93445 | 29.891 | 298.15 | 0.49 | 11.415 | -3.403 |
Mew.l.Q.MeV | CC(C)C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 82 | 40 | 4,875 | 2,480 | -121.59308 | 27.102 | 298.15 | 0.532 | 13.055 | -3.892 |
Mew.A.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 73 | 37 | 3,524 | 1,428 | -112.09755 | 4.052 | 298.15 | 0.699 | 13.277 | -3.959 |
w.F.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 3,128 | 1,567 | -114.23897 | 2.888 | 298.15 | 0.695 | 14.134 | -4.214 |
MeN.A.W.MeN | 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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 37 | 1,856 | 510 | -112.26117 | 21.434 | 298.15 | 0.703 | 11.552 | -3.444 |
V.C.P.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 28 | 2,212 | 557 | -88.37774 | 44.418 | 298.15 | 0.652 | 11.564 | -3.448 |
Mel.MeW.W.t | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 87 | 45 | 5,655 | 1,776 | -132.29442 | 21.311 | 298.15 | 0.716 | 14.673 | -4.375 |
Q.I.G.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC1=O | 4 | 50 | 25 | 557 | 184 | -79.96505 | 53.836 | 298.15 | 0.74 | 8.074 | -2.407 |
I.V.Q.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 29 | 2,168 | 370 | -92.63713 | 59.933 | 298.15 | 0.398 | 11.055 | -3.296 |
G.w.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 62 | 34 | 735 | 460 | -103.49985 | 24.275 | 298.15 | 0.94 | 8.145 | -2.428 |
V.f.G.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 4 | 65 | 31 | 2,509 | 330 | -94.69616 | 14.266 | 298.15 | 0.415 | 13.724 | -4.092 |
I.l.T.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 66 | 30 | 4,004 | 1,221 | -97.43689 | 25.162 | 298.15 | 0.727 | 13.168 | -3.926 |
y.I.Mec.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 65 | 33 | 3,659 | 1,316 | -102.91405 | 5.945 | 298.15 | 0.652 | 13.929 | -4.153 |
MeG.I.Mef.MeG | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 62 | 30 | 2,398 | 91 | -91.53153 | 26.794 | 298.15 | 0.211 | 13.466 | -4.015 |
W.q.L.Y | CC(C)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 | 81 | 43 | 2,983 | 1,986 | -127.90166 | 2.949 | 298.15 | 0.752 | 11.702 | -3.489 |
N.G.i.V | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 27 | 1,406 | 351 | -86.29938 | 35.82 | 298.15 | 0.386 | 10.609 | -3.163 |
A.i.T.MeL | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 29 | 4,082 | 375 | -93.37566 | 24.725 | 298.15 | 0.484 | 14.474 | -4.316 |
Q.I.W.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 1,287 | 833 | -127.8994 | 26.797 | 298.15 | 0.689 | 10.301 | -3.071 |
Meq.N.I.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 73 | 36 | 1,839 | 624 | -115.12719 | 31.568 | 298.15 | 0.446 | 11.708 | -3.491 |
Y.Y.N.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 2,067 | 1,117 | -121.0677 | 24.513 | 298.15 | 0.898 | 11.425 | -3.406 |
L.A.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 62 | 29 | 4,160 | 824 | -92.63507 | 4.784 | 298.15 | 0.755 | 14.792 | -4.41 |
C.P.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 66 | 36 | 812 | 805 | -108.00559 | 7.218 | 298.15 | 1.087 | 8.865 | -2.643 |
T.Y.c.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 1,415 | 622 | -108.30867 | 9.612 | 298.15 | 0.879 | 11.727 | -3.496 |
W.I.C.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](CS)NC1=O | 4 | 75 | 40 | 2,714 | 1,390 | -118.31438 | 8.619 | 298.15 | 1.073 | 13.559 | -4.043 |
P.W.Mew.Q | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 45 | 1,374 | 930 | -130.55613 | 17.229 | 298.15 | 1.304 | 10.046 | -2.995 |
G.MeS.Y.MeS | CN1C(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO | 4 | 56 | 30 | 824 | 254 | -94.22549 | 27.898 | 298.15 | 0.524 | 9.533 | -2.842 |
MeW.T.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 62 | 33 | 2,082 | 857 | -100.24708 | 15.855 | 298.15 | 0.615 | 12.19 | -3.634 |
L.T.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 71 | 31 | 3,221 | 549 | -99.70861 | 41.524 | 298.15 | 0.507 | 14.159 | -4.222 |
Y.N.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 1,743 | 1,056 | -106.1625 | 33.726 | 298.15 | 0.861 | 10.548 | -3.145 |
Mes.F.N.Mes | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]1CO | 4 | 62 | 33 | 1,172 | 300 | -102.98083 | 43.54 | 298.15 | 0.652 | 9.344 | -2.786 |
Mef.A.W.S | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 37 | 1,858 | 739 | -108.72028 | 21.665 | 298.15 | 0.58 | 10.723 | -3.197 |
N.N.i.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 31 | 1,198 | 380 | -99.13285 | 46.502 | 298.15 | 0.401 | 10.554 | -3.147 |
V.V.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 29 | 1,372 | 127 | -92.63958 | 69.614 | 298.15 | 0.443 | 11.403 | -3.4 |
S.N.A.MeN | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 52 | 28 | 587 | 153 | -90.52619 | 38.53 | 298.15 | 0.308 | 7.292 | -2.174 |
Q.F.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 73 | 37 | 1,096 | 437 | -114.02179 | 29.23 | 298.15 | 0.661 | 10.038 | -2.993 |
MeN.T.P.w | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 37 | 1,295 | 499 | -111.99024 | 12.33 | 298.15 | 0.735 | 10.987 | -3.276 |
C.Met.MeN.a | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 55 | 28 | 2,710 | 510 | -90.44272 | 18.24 | 298.15 | 0.759 | 13.253 | -3.951 |
Mev.V.Mel.P | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 71 | 31 | 3,450 | 95 | -97.79944 | 16.84 | 298.15 | 0.18 | 14.402 | -4.294 |
w.S.s.MeL | CC(C)C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N1C | 4 | 68 | 35 | 2,818 | 1,313 | -107.39905 | 19.321 | 298.15 | 0.841 | 12.129 | -3.616 |
MeQ.C.G.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 4 | 55 | 28 | 1,521 | 415 | -90.441 | 30.39 | 298.15 | 0.479 | 10.02 | -2.988 |
Y.C.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 30 | 453 | 187 | -91.51152 | 20.69 | 298.15 | 0.69 | 8.197 | -2.444 |
P.MeA.L.MeG | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O | 4 | 56 | 26 | 1,437 | 40 | -81.96678 | 25.74 | 298.15 | 0.378 | 13.748 | -4.099 |
Mel.V.N.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 74 | 33 | 5,977 | 870 | -105.30171 | 59.943 | 298.15 | 0.584 | 13.303 | -3.966 |
P.N.Y.C | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 33 | 493 | 329 | -101.17623 | 21.226 | 298.15 | 0.844 | 7.271 | -2.168 |
P.N.Y.N | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 35 | 225 | 137 | -107.59349 | 47.053 | 298.15 | 0.622 | 4.96 | -1.479 |
T.S.N.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 32 | 809 | 427 | -99.81729 | 26.617 | 298.15 | 0.761 | 8.739 | -2.606 |
Mes.Mes.L.F | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 33 | 3,571 | 821 | -102.81702 | 21.283 | 298.15 | 0.622 | 13.189 | -3.932 |
a.A.P.MeA | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 47 | 23 | 262 | 10 | -72.46263 | 50.372 | 298.15 | 0.134 | 10.388 | -3.097 |
V.S.A.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 44 | 22 | 265 | 27 | -71.20501 | 82.321 | 298.15 | 0.266 | 7.672 | -2.287 |
T.Mey.A.Q | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 34 | 1,669 | 548 | -106.16808 | 27.312 | 298.15 | 0.611 | 10.933 | -3.26 |
C.W.y.G | O=C1CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N1 | 4 | 63 | 36 | 960 | 759 | -105.64678 | 9.835 | 298.15 | 1.293 | 10.318 | -3.076 |
Mes.Mes.I.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 69 | 31 | 6,561 | 933 | -100.5962 | 17.96 | 298.15 | 0.557 | 14.26 | -4.252 |
Mey.L.Met.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 84 | 42 | 6,502 | 1,852 | -128.13158 | 9.014 | 298.15 | 0.576 | 15.382 | -4.586 |
T.T.G.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 46 | 24 | 587 | 164 | -78.51694 | 21.57 | 298.15 | 0.565 | 9.073 | -2.705 |
S.N.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 29 | 411 | 410 | -93.77368 | 22.742 | 298.15 | 0.916 | 6.014 | -1.793 |
V.w.S.MeA | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 2,161 | 551 | -100.16996 | 40.717 | 298.15 | 0.645 | 11.67 | -3.479 |
n.W.P.C | NC(=O)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 35 | 414 | 404 | -104.83813 | 33.069 | 298.15 | 1.312 | 6.596 | -1.967 |
C.MeV.F.P | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 4 | 64 | 32 | 1,596 | 339 | -96.93234 | 56.595 | 298.15 | 0.592 | 10.718 | -3.196 |
Y.P.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 61 | 31 | 973 | 222 | -94.59387 | 25.364 | 298.15 | 0.731 | 10.68 | -3.184 |
L.S.Q.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 71 | 37 | 2,118 | 1,486 | -112.99666 | 13.045 | 298.15 | 0.838 | 11.219 | -3.345 |
Mei.F.MeT.MeT | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 76 | 36 | 2,964 | 256 | -112.32195 | 32.627 | 298.15 | 0.188 | 13.62 | -4.061 |
A.L.P.P | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 27 | 1,420 | 160 | -84.11939 | 14.088 | 298.15 | 0.676 | 12.385 | -3.693 |
G.P.S.Y | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 53 | 29 | 186 | 129 | -89.15888 | 31.56 | 298.15 | 0.586 | 5.633 | -1.68 |
Y.Mey.V.T | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 75 | 39 | 2,768 | 739 | -118.64012 | 44.834 | 298.15 | 0.606 | 12.469 | -3.718 |
Q.Mec.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 56 | 29 | 730 | 325 | -93.69512 | 41.13 | 298.15 | 0.847 | 8.97 | -2.675 |
MeV.N.Mew.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 76 | 38 | 3,490 | 514 | -115.26766 | 43.891 | 298.15 | 0.312 | 13.517 | -4.03 |
A.A.S.n | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 45 | 24 | 439 | 119 | -77.69978 | 47.281 | 298.15 | 0.672 | 8.107 | -2.417 |
Y.I.F.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 38 | 1,776 | 430 | -113.66221 | 36.503 | 298.15 | 0.514 | 12.865 | -3.836 |
Y.Mey.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 81 | 42 | 2,859 | 1,208 | -127.40104 | 34.543 | 298.15 | 0.629 | 11.164 | -3.329 |
Met.A.MeY.Met | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 68 | 34 | 3,913 | 567 | -106.89932 | 29.073 | 298.15 | 0.426 | 14.135 | -4.214 |
t.W.T.P | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 35 | 981 | 436 | -106.39769 | 22.003 | 298.15 | 0.663 | 9.593 | -2.86 |
p.c.P.P | O=C1N[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]12 | 4 | 53 | 27 | 56 | 56 | -83.19355 | 43.898 | 298.15 | 0.653 | 3.825 | -1.14 |
MeY.Mel.W.N | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 84 | 44 | 6,123 | 2,263 | -131.06395 | 17.208 | 298.15 | 0.948 | 13.73 | -4.093 |
n.L.T.Y | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 2,478 | 939 | -109.33697 | 15.313 | 298.15 | 0.676 | 12.676 | -3.779 |
Mes.L.Q.MeS | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 31 | 1,731 | 317 | -100.76675 | 36.698 | 298.15 | 0.353 | 11.061 | -3.298 |
T.T.l.P | 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 | 1,369 | 250 | -93.26909 | 33.246 | 298.15 | 0.564 | 11.448 | -3.413 |
I.P.C.S | 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 | 945 | 350 | -86.10508 | 23.878 | 298.15 | 0.602 | 8.995 | -2.682 |
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