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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
W.V.A.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 64 | 33 | 1,321 | 450 | -98.26368 | 21.933 | 298.15 | 0.871 | 11.877 | -3.541 |
MeT.L.n.Mec | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 64 | 31 | 1,795 | 386 | -99.94512 | 28.525 | 298.15 | 0.501 | 12.552 | -3.742 |
L.P.L.S | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 29 | 2,326 | 681 | -92.36045 | 28.638 | 298.15 | 0.72 | 12.223 | -3.644 |
MeY.S.Y.Meq | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 76 | 41 | 2,002 | 599 | -125.12667 | 34.982 | 298.15 | 0.794 | 10.585 | -3.156 |
L.L.N.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 72 | 35 | 4,981 | 1,625 | -107.52252 | 10.067 | 298.15 | 0.744 | 14.28 | -4.257 |
t.W.N.Y | C[C@H](O)[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 | 73 | 41 | 1,363 | 883 | -122.4658 | 24.986 | 298.15 | 0.972 | 9.21 | -2.746 |
MeY.Mec.a.C | C[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 59 | 31 | 2,730 | 728 | -95.76403 | 10.82 | 298.15 | 0.678 | 12.427 | -3.705 |
S.MeV.n.P | CC(C)[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C | 4 | 58 | 29 | 1,289 | 282 | -92.52448 | 58.332 | 298.15 | 0.755 | 8.843 | -2.637 |
T.l.Men.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 32 | 3,701 | 789 | -103.03734 | 20.352 | 298.15 | 0.444 | 13.215 | -3.94 |
W.F.G.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN1 | 4 | 58 | 33 | 268 | 202 | -95.15433 | 12.981 | 298.15 | 0.858 | 8.311 | -2.478 |
C.MeS.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 2,632 | 1,168 | -87.19064 | 4.823 | 298.15 | 0.665 | 13.347 | -3.979 |
q.n.l.q | CC(C)C[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 652 | 308 | -108.79759 | 26.728 | 298.15 | 0.485 | 8.613 | -2.568 |
W.L.T.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 76 | 37 | 3,465 | 1,234 | -112.83972 | 17.629 | 298.15 | 0.688 | 14.133 | -4.214 |
P.a.F.Y | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 35 | 610 | 248 | -103.15084 | 19.217 | 298.15 | 0.753 | 10.165 | -3.031 |
L.C.G.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 54 | 27 | 1,952 | 955 | -86.38031 | 14.496 | 298.15 | 0.877 | 11.142 | -3.322 |
N.L.Mey.Met | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 74 | 37 | 4,202 | 1,208 | -115.6635 | 36.223 | 298.15 | 0.619 | 12.442 | -3.71 |
W.Q.I.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 79 | 39 | 3,830 | 1,628 | -118.43296 | 27.896 | 298.15 | 0.471 | 12.741 | -3.799 |
P.C.W.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 70 | 39 | 1,739 | 1,451 | -114.14195 | 6.69 | 298.15 | 1.277 | 11.031 | -3.289 |
F.T.Y.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 740 | 341 | -109.12462 | 29.321 | 298.15 | 0.57 | 8.712 | -2.597 |
f.Men.MeC.V | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 2,429 | 398 | -104.43499 | 13.464 | 298.15 | 0.267 | 13.142 | -3.918 |
MeY.V.c.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H](CS)NC1=O | 4 | 58 | 30 | 1,575 | 319 | -92.51693 | 24.577 | 298.15 | 0.655 | 12.232 | -3.647 |
MeV.Y.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 70 | 34 | 3,403 | 1,175 | -105.18197 | 3.443 | 298.15 | 0.508 | 14.622 | -4.36 |
V.Q.MeG.y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 33 | 1,017 | 187 | -102.10103 | 20.485 | 298.15 | 0.511 | 12.031 | -3.587 |
L.Q.C.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 2,092 | 1,414 | -112.18259 | 19.399 | 298.15 | 0.692 | 9.939 | -2.963 |
Y.P.W.y | O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 80 | 45 | 1,311 | 777 | -129.863 | 18.099 | 298.15 | 1.291 | 9.906 | -2.953 |
N.Mec.Men.Men | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CS | 4 | 62 | 33 | 538 | 61 | -105.70912 | 89.586 | 298.15 | 0.194 | 7.417 | -2.211 |
G.S.MeY.G | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 49 | 27 | 294 | 128 | -83.82843 | 38.83 | 298.15 | 0.708 | 7.811 | -2.329 |
Q.MeN.MeF.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 73 | 37 | 1,936 | 470 | -114.01768 | 46.523 | 298.15 | 0.35 | 11.416 | -3.404 |
N.L.F.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 31 | 1,129 | 337 | -94.85503 | 18.639 | 298.15 | 0.87 | 11.493 | -3.427 |
G.Q.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 48 | 25 | 123 | 46 | -78.96166 | 82.887 | 298.15 | 0.348 | 3.722 | -1.11 |
Mef.S.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 60 | 30 | 1,897 | 259 | -92.4247 | 43.246 | 298.15 | 0.244 | 11.706 | -3.49 |
T.y.Y.Y | C[C@@H](O)[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 | 77 | 43 | 1,866 | 764 | -128.1043 | 4.436 | 298.15 | 0.8 | 12.984 | -3.871 |
F.s.Y.q | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 38 | 1,725 | 1,068 | -114.72265 | 10.789 | 298.15 | 1.166 | 11.015 | -3.284 |
V.N.MeG.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 411 | 47 | -85.29273 | 43.877 | 298.15 | 0.224 | 8.858 | -2.641 |
N.Meq.A.w | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 37 | 1,867 | 1,051 | -112.26263 | 21.181 | 298.15 | 0.888 | 10.422 | -3.107 |
f.N.n.P | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 62 | 34 | 437 | 294 | -103.5134 | 21.816 | 298.15 | 0.949 | 7.583 | -2.261 |
l.S.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 28 | 2,076 | 683 | -90.28423 | 13.724 | 298.15 | 0.693 | 12.661 | -3.775 |
Q.L.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 36 | 4,956 | 2,045 | -110.69016 | 20.584 | 298.15 | 0.694 | 12.843 | -3.829 |
V.P.F.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 1,625 | 327 | -97.75316 | 29.732 | 298.15 | 0.764 | 11.84 | -3.53 |
S.L.Q.N | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 31 | 2,080 | 1,295 | -100.02638 | 13.365 | 298.15 | 0.65 | 10.539 | -3.142 |
G.C.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CN1 | 4 | 45 | 25 | 128 | 89 | -75.76803 | 20.383 | 298.15 | 0.565 | 6.433 | -1.918 |
G.L.C.A | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 47 | 23 | 994 | 134 | -73.55174 | 11.291 | 298.15 | 0.49 | 12.112 | -3.611 |
G.C.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 56 | 26 | 1,670 | 307 | -83.05069 | 22.315 | 298.15 | 0.754 | 12.328 | -3.676 |
MeC.T.p.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 4 | 56 | 28 | 344 | 80 | -88.26922 | 35.695 | 298.15 | 0.693 | 8.501 | -2.534 |
MeN.s.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 33 | 893 | 226 | -102.98818 | 44.143 | 298.15 | 0.587 | 9.332 | -2.782 |
F.MeA.Q.Meq | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 70 | 36 | 1,078 | 227 | -110.85568 | 45.55 | 298.15 | 0.422 | 10.4 | -3.101 |
MeQ.Q.A.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 1,199 | 316 | -92.79839 | 59.29 | 298.15 | 0.312 | 8.48 | -2.528 |
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 | 580 | 311 | -83.29535 | 24.033 | 298.15 | 0.442 | 6.497 | -1.937 |
MeI.N.MeC.N | 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](CC(N)=O)C(=O)N1C | 4 | 64 | 32 | 1,023 | 95 | -102.37643 | 81.123 | 298.15 | 0.258 | 9.962 | -2.97 |
W.S.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 1,224 | 582 | -115.05536 | 27.436 | 298.15 | 0.746 | 10.809 | -3.223 |
F.I.Y.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 39 | 2,719 | 1,329 | -116.98543 | 15.409 | 298.15 | 0.854 | 13.114 | -3.91 |
A.V.MeV.t | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 59 | 27 | 1,510 | 140 | -87.04119 | 90.668 | 298.15 | 0.19 | 11.304 | -3.37 |
N.Q.C.MeS | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CO | 4 | 56 | 30 | 571 | 345 | -96.93938 | 47.525 | 298.15 | 0.921 | 6.746 | -2.011 |
C.T.Q.I | 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](CS)NC1=O | 4 | 61 | 30 | 2,405 | 946 | -96.78079 | 18.675 | 298.15 | 0.788 | 11.353 | -3.385 |
W.S.L.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 76 | 37 | 4,028 | 1,630 | -112.83329 | 17.086 | 298.15 | 0.647 | 13.097 | -3.905 |
A.T.P.w | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 33 | 881 | 375 | -99.16313 | 29.087 | 298.15 | 0.998 | 10.161 | -3.029 |
Q.L.F.G | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 1,556 | 575 | -98.02384 | 31.509 | 298.15 | 0.856 | 10.666 | -3.18 |
I.S.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 2,206 | 701 | -99.86452 | 65.78 | 298.15 | 0.427 | 10.363 | -3.09 |
S.F.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,854 | 658 | -97.74935 | 41.326 | 298.15 | 0.88 | 10.33 | -3.08 |
N.Y.G.s | NC(=O)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 53 | 30 | 584 | 426 | -93.49306 | 14.963 | 298.15 | 1.017 | 8.557 | -2.551 |
N.p.Q.Meq | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 65 | 34 | 363 | 190 | -107.79148 | 37.872 | 298.15 | 0.735 | 6.576 | -1.961 |
G.Q.Mey.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 65 | 35 | 1,986 | 1,109 | -108.59633 | 27.725 | 298.15 | 1.232 | 10.237 | -3.052 |
G.N.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 49 | 27 | 119 | 118 | -86.54376 | 42.822 | 298.15 | 0.654 | 3.878 | -1.156 |
C.y.S.N | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 32 | 915 | 715 | -99.90799 | 9.98 | 298.15 | 1.037 | 9.433 | -2.812 |
MeL.w.Q.N | CC(C)C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 77 | 40 | 1,861 | 995 | -121.76123 | 34.122 | 298.15 | 0.599 | 10.691 | -3.187 |
P.Mel.G.Met | CC(C)C[C@@H]1C(=O)NCC(=O)N(C)[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 60 | 28 | 1,923 | 152 | -89.19433 | 17.757 | 298.15 | 0.709 | 13.541 | -4.037 |
Q.L.Q.MeW | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 80 | 41 | 3,759 | 2,227 | -124.92777 | 25.875 | 298.15 | 0.663 | 11.452 | -3.415 |
Y.A.L.MeL | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 72 | 34 | 5,333 | 1,314 | -105.10576 | 12.594 | 298.15 | 0.741 | 15.005 | -4.474 |
C.MeF.MeV.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 4 | 75 | 35 | 4,909 | 810 | -107.43597 | 31.894 | 298.15 | 0.52 | 13.762 | -4.103 |
V.MeA.p.s | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)N(C)C1=O | 4 | 54 | 26 | 1,285 | 165 | -82.85546 | 44.861 | 298.15 | 0.509 | 10.621 | -3.167 |
Mef.I.A.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 76 | 39 | 3,624 | 1,244 | -114.15753 | 19.305 | 298.15 | 0.661 | 13.676 | -4.077 |
t.MeN.P.MeN | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 62 | 32 | 1,117 | 172 | -102.19365 | 51.922 | 298.15 | 0.586 | 9.74 | -2.904 |
F.MeW.MeY.MeS | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 85 | 46 | 3,596 | 941 | -134.01553 | 20.191 | 298.15 | 0.562 | 12.664 | -3.776 |
MeV.t.Mei.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 74 | 32 | 5,206 | 904 | -102.87043 | 19.784 | 298.15 | 0.392 | 14.518 | -4.328 |
T.G.q.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 52 | 28 | 238 | 107 | -90.53226 | 75.135 | 298.15 | 0.351 | 3.928 | -1.171 |
G.f.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 62 | 30 | 954 | 103 | -91.52931 | 51.381 | 298.15 | 0.386 | 11.364 | -3.388 |
T.C.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 32 | 949 | 346 | -100.65184 | 12.754 | 298.15 | 0.609 | 10.896 | -3.249 |
c.Mel.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 68 | 30 | 4,253 | 794 | -95.71912 | 18.571 | 298.15 | 0.551 | 14.101 | -4.204 |
P.L.s.t | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CO)NC1=O | 4 | 58 | 28 | 1,092 | 287 | -90.09536 | 37.947 | 298.15 | 0.633 | 10.271 | -3.062 |
P.t.G.T | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 49 | 25 | 351 | 81 | -80.59514 | 62.964 | 298.15 | 0.568 | 7.186 | -2.143 |
V.N.T.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 36 | 1,144 | 524 | -109.83387 | 44.036 | 298.15 | 0.714 | 10.494 | -3.129 |
L.A.Q.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 63 | 31 | 846 | 305 | -99.13511 | 38.781 | 298.15 | 0.525 | 10.185 | -3.037 |
V.V.Q.T | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 30 | 1,898 | 251 | -96.708 | 73.406 | 298.15 | 0.428 | 10.07 | -3.002 |
C.L.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 2,543 | 746 | -93.45213 | 13.911 | 298.15 | 0.6 | 13.301 | -3.966 |
MeW.C.W.MeG | CN1CC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O | 4 | 72 | 40 | 1,443 | 552 | -115.65075 | 17.544 | 298.15 | 0.793 | 10.48 | -3.125 |
Y.I.C.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 65 | 33 | 2,339 | 876 | -101.01024 | 16.784 | 298.15 | 0.991 | 12.368 | -3.688 |
W.MeQ.MeQ.I | CC[C@H](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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 42 | 6,427 | 3,291 | -128.09166 | 15.565 | 298.15 | 0.695 | 13.583 | -4.05 |
S.MeC.Q.F | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CS | 4 | 62 | 33 | 1,848 | 1,024 | -102.16253 | 16.362 | 298.15 | 0.846 | 9.991 | -2.979 |
V.w.c.y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 39 | 2,239 | 1,176 | -115.15187 | 7.358 | 298.15 | 1.036 | 13.021 | -3.882 |
MeA.G.Q.Q | C[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 54 | 28 | 532 | 147 | -89.63151 | 69.371 | 298.15 | 0.564 | 6.982 | -2.082 |
I.MeI.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 81 | 37 | 6,554 | 1,611 | -114.60314 | 21.615 | 298.15 | 0.429 | 14.335 | -4.274 |
C.I.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 26 | 1,273 | 152 | -83.05402 | 40.767 | 298.15 | 0.482 | 11.974 | -3.57 |
I.L.W.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 38 | 3,751 | 2,011 | -115.26467 | 22.158 | 298.15 | 0.808 | 13.545 | -4.038 |
I.F.C.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 1,432 | 551 | -95.66832 | 11.901 | 298.15 | 0.627 | 11.572 | -3.45 |
I.G.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 59 | 27 | 1,292 | 183 | -85.12886 | 24.065 | 298.15 | 0.455 | 11.918 | -3.553 |
C.Q.W.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 43 | 729 | 724 | -125.31269 | 18.021 | 298.15 | 1.531 | 8.536 | -2.545 |
S.S.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 777 | 253 | -88.83189 | 39.812 | 298.15 | 0.427 | 9.487 | -2.828 |
A.I.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC1=O | 4 | 55 | 25 | 1,575 | 196 | -79.80661 | 34.81 | 298.15 | 0.481 | 12.026 | -3.586 |
MeI.P.T.MeF | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 73 | 35 | 3,382 | 462 | -107.24957 | 39.649 | 298.15 | 0.493 | 13.231 | -3.945 |
L.I.T.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 72 | 34 | 3,335 | 635 | -105.09753 | 24.047 | 298.15 | 0.61 | 13.996 | -4.173 |
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