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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
L.F.F.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 79 | 41 | 2,375 | 683 | -118.13883 | 12.384 | 298.15 | 0.856 | 13.556 | -4.042 |
L.p.Q.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 4 | 64 | 31 | 1,325 | 621 | -98.86511 | 30.169 | 298.15 | 0.566 | 10.669 | -3.181 |
MeT.P.MeA.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 63 | 29 | 2,350 | 92 | -92.36666 | 43.749 | 298.15 | 0.438 | 13.159 | -3.923 |
MeI.I.V.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 79 | 33 | 6,170 | 776 | -105.13588 | 24.406 | 298.15 | 0.275 | 15.061 | -4.491 |
n.S.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 64 | 33 | 2,242 | 1,017 | -102.08514 | 15.183 | 298.15 | 0.732 | 11.577 | -3.452 |
C.S.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 1,372 | 517 | -95.6684 | 14.859 | 298.15 | 0.62 | 11.604 | -3.46 |
P.MeY.A.P | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 32 | 214 | 24 | -96.75406 | 26.395 | 298.15 | 0.406 | 9.73 | -2.901 |
F.N.Mel.G | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 63 | 32 | 1,752 | 510 | -98.01982 | 42.643 | 298.15 | 0.768 | 10.885 | -3.245 |
Y.T.C.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](CS)NC1=O | 4 | 67 | 37 | 1,317 | 611 | -112.38291 | 8.318 | 298.15 | 0.885 | 12.037 | -3.589 |
Q.N.W.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 35 | 383 | 382 | -105.92749 | 27.814 | 298.15 | 1.199 | 6.56 | -1.956 |
I.V.W.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 33 | 1,272 | 352 | -99.27238 | 37.318 | 298.15 | 0.566 | 11.584 | -3.454 |
P.i.V.V | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 29 | 2,086 | 177 | -91.46399 | 33.848 | 298.15 | 0.583 | 12.567 | -3.747 |
S.L.W.MeS | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 3,581 | 1,932 | -107.3954 | 16.137 | 298.15 | 1.084 | 13.104 | -3.907 |
T.Y.A.Q | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 33 | 1,458 | 536 | -103.00289 | 38.965 | 298.15 | 0.513 | 9.098 | -2.713 |
Mec.Q.MeQ.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CS | 4 | 65 | 33 | 1,345 | 518 | -104.53362 | 12.584 | 298.15 | 0.607 | 10.519 | -3.136 |
I.T.N.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 1,272 | 289 | -95.69318 | 29.367 | 298.15 | 0.53 | 10.438 | -3.112 |
C.T.MeS.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)N(C)C1=O | 4 | 46 | 24 | 898 | 314 | -78.51039 | 30.464 | 298.15 | 0.828 | 9.504 | -2.834 |
P.S.C.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1CS | 4 | 57 | 31 | 390 | 263 | -95.57398 | 22.215 | 298.15 | 0.883 | 7.327 | -2.185 |
I.Y.F.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 39 | 2,787 | 908 | -116.82733 | 14.008 | 298.15 | 0.647 | 13.955 | -4.161 |
F.Mel.G.T | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 63 | 31 | 2,455 | 519 | -95.59135 | 17.77 | 298.15 | 0.413 | 13.467 | -4.015 |
l.MeC.MeF.S | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 67 | 33 | 4,265 | 930 | -102.00216 | 13.59 | 298.15 | 0.805 | 14.221 | -4.24 |
I.MeV.Q.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 69 | 32 | 2,775 | 518 | -103.03765 | 38.934 | 298.15 | 0.307 | 12.269 | -3.658 |
Mel.N.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 72 | 34 | 2,922 | 1,059 | -108.63153 | 26.048 | 298.15 | 0.536 | 12.536 | -3.738 |
Mes.MeG.Mes.Mes | CN1CC(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](CO)C1=O | 4 | 52 | 26 | 1,892 | 177 | -85.65834 | 18.844 | 298.15 | 0.699 | 12.132 | -3.617 |
L.V.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 30 | 2,044 | 322 | -96.54318 | 34.282 | 298.15 | 0.354 | 13.392 | -3.993 |
MeL.A.Mew.C | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 70 | 35 | 5,080 | 951 | -105.68162 | 5.752 | 298.15 | 0.589 | 15.708 | -4.683 |
MeV.MeN.Met.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 4 | 72 | 33 | 2,887 | 149 | -106.19676 | 44.954 | 298.15 | 0.282 | 12.976 | -3.869 |
G.V.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 58 | 26 | 1,148 | 49 | -82.97694 | 77.32 | 298.15 | 0.295 | 11.338 | -3.381 |
A.V.Q.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 32 | 1,336 | 293 | -98.02528 | 50.067 | 298.15 | 0.651 | 10.927 | -3.258 |
I.S.V.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 32 | 1,331 | 213 | -98.75865 | 47.163 | 298.15 | 0.374 | 11.907 | -3.55 |
S.N.P.W | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 35 | 406 | 395 | -105.6557 | 13.95 | 298.15 | 1.124 | 7.681 | -2.29 |
S.Y.I.I | 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)CC)NC1=O | 4 | 70 | 34 | 2,465 | 867 | -106.00093 | 25.797 | 298.15 | 0.555 | 12.776 | -3.809 |
N.MeG.C.G | CN1CC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC(N)=O)C1=O | 4 | 42 | 23 | 325 | 147 | -73.71147 | 20.45 | 298.15 | 0.48 | 6.944 | -2.07 |
Q.Mes.N.c | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CO | 4 | 56 | 30 | 940 | 617 | -96.94108 | 35.037 | 298.15 | 1.059 | 7.814 | -2.33 |
Q.L.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 30 | 3,649 | 1,046 | -95.80429 | 36.448 | 298.15 | 0.573 | 12.421 | -3.703 |
n.Q.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 2,211 | 1,044 | -103.19799 | 24.313 | 298.15 | 0.7 | 11.296 | -3.368 |
Meq.Met.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 77 | 38 | 3,640 | 1,438 | -118.83076 | 36.886 | 298.15 | 0.375 | 12.742 | -3.799 |
S.s.F.s | O=C1N[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)N[C@H]1CO | 4 | 53 | 29 | 338 | 204 | -91.05414 | 42.863 | 298.15 | 0.726 | 5.492 | -1.637 |
G.S.G.P | O=C1CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)N1 | 4 | 39 | 21 | 24 | 23 | -67.02528 | 52.871 | 298.15 | 0.355 | 2.456 | -0.732 |
s.G.Mev.P | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)NCC(=O)N1C | 4 | 51 | 25 | 588 | 69 | -79.69342 | 29.335 | 298.15 | 0.265 | 9.719 | -2.898 |
T.W.L.f | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 3,382 | 1,493 | -118.22743 | 5.592 | 298.15 | 0.708 | 13.605 | -4.056 |
w.I.MeG.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O | 4 | 73 | 38 | 2,793 | 839 | -110.99399 | 12.687 | 298.15 | 0.69 | 13.299 | -3.965 |
A.y.F.MeQ | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 38 | 2,838 | 619 | -113.82267 | 10.557 | 298.15 | 0.794 | 13.436 | -4.006 |
S.G.T.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 52 | 28 | 257 | 124 | -86.98895 | 44.247 | 298.15 | 0.45 | 6.688 | -1.994 |
q.P.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 32 | 309 | 146 | -102.19669 | 55.72 | 298.15 | 0.583 | 5.3 | -1.58 |
V.MeI.Y.MeG | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 69 | 33 | 3,067 | 213 | -101.93957 | 34.026 | 298.15 | 0.276 | 14.052 | -4.19 |
A.P.G.Mef | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 28 | 242 | 59 | -84.18692 | 61.753 | 298.15 | 0.401 | 8.043 | -2.398 |
C.y.Mec.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 33 | 5,493 | 2,928 | -102.09632 | 10.647 | 298.15 | 1.02 | 14.007 | -4.176 |
A.C.Y.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 35 | 1,403 | 614 | -105.14952 | 7.616 | 298.15 | 0.968 | 12.222 | -3.644 |
W.Mei.G.G | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 60 | 31 | 1,208 | 346 | -92.93168 | 14.832 | 298.15 | 0.654 | 12.294 | -3.665 |
N.A.L.W | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 35 | 2,515 | 1,280 | -105.76469 | 13.555 | 298.15 | 0.898 | 13.208 | -3.938 |
MeA.s.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CO)C(=O)N1C | 4 | 63 | 30 | 3,827 | 708 | -96.69662 | 13.727 | 298.15 | 0.539 | 13.03 | -3.885 |
p.Y.Mec.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 4 | 68 | 34 | 3,758 | 1,083 | -104.17946 | 8.537 | 298.15 | 0.845 | 14.469 | -4.314 |
I.I.L.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 80 | 36 | 5,974 | 1,192 | -110.52751 | 31.049 | 298.15 | 0.654 | 14.814 | -4.417 |
N.MeT.Met.W | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 72 | 38 | 2,197 | 663 | -117.06589 | 20.023 | 298.15 | 0.454 | 11.47 | -3.42 |
MeS.P.L.Y | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 34 | 3,083 | 773 | -104.99668 | 17.171 | 298.15 | 0.797 | 12.859 | -3.834 |
A.P.MeG.A | C[C@@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 44 | 22 | 89 | 6 | -69.29871 | 47.166 | 298.15 | 0.14 | 8.436 | -2.515 |
A.P.Mec.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 31 | 1,381 | 375 | -94.67409 | 5.026 | 298.15 | 0.647 | 12.874 | -3.838 |
V.Q.Q.Q | CC(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 | 67 | 34 | 430 | 165 | -108.8001 | 50.271 | 298.15 | 0.531 | 7.51 | -2.239 |
L.Q.Y.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 77 | 40 | 3,680 | 1,977 | -120.15566 | 19.647 | 298.15 | 0.847 | 12.376 | -3.69 |
T.MeS.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 27 | 2,499 | 595 | -87.93394 | 32.698 | 298.15 | 0.419 | 12.328 | -3.676 |
Q.W.MeV.Q | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 77 | 40 | 1,769 | 902 | -121.7642 | 22.391 | 298.15 | 0.487 | 10.919 | -3.255 |
V.A.MeQ.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 4 | 70 | 36 | 2,496 | 951 | -108.93259 | 35.905 | 298.15 | 0.614 | 11.734 | -3.498 |
T.A.T.Men | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 28 | 2,186 | 487 | -91.26471 | 32.163 | 298.15 | 0.597 | 12.1 | -3.608 |
A.P.F.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 29 | 486 | 197 | -88.24725 | 21.516 | 298.15 | 0.798 | 9.285 | -2.768 |
L.V.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 61 | 27 | 1,705 | 181 | -86.14213 | 39.019 | 298.15 | 0.401 | 12.878 | -3.84 |
N.W.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 33 | 867 | 586 | -100.32915 | 21.557 | 298.15 | 1.007 | 8.606 | -2.566 |
C.MeC.G.W | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]1CS | 4 | 56 | 31 | 592 | 303 | -93.09215 | 52.545 | 298.15 | 0.927 | 6.566 | -1.958 |
A.P.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 28 | 958 | 121 | -88.45985 | 26.011 | 298.15 | 0.373 | 10.155 | -3.028 |
L.V.S.Mec | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 28 | 3,132 | 974 | -90.28163 | 26.64 | 298.15 | 0.707 | 13.157 | -3.923 |
W.MeN.Mev.Men | CC(C)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 77 | 40 | 3,022 | 614 | -121.76022 | 23.426 | 298.15 | 0.413 | 12.575 | -3.749 |
MeT.Mei.w.F | CC[C@@H](C)[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 83 | 42 | 4,527 | 1,407 | -124.55265 | 34.025 | 298.15 | 0.732 | 12.752 | -3.802 |
G.P.Mei.n | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N1C | 4 | 57 | 28 | 1,090 | 101 | -88.45913 | 28.452 | 298.15 | 0.445 | 10.463 | -3.119 |
Y.T.F.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 39 | 1,212 | 736 | -117.88935 | 22.13 | 298.15 | 0.521 | 9.316 | -2.777 |
MeV.C.Mey.C | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 65 | 33 | 3,250 | 450 | -102.09591 | 3.761 | 298.15 | 0.469 | 14.776 | -4.406 |
L.S.V.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 26 | 1,379 | 176 | -83.8732 | 30.401 | 298.15 | 0.508 | 12.615 | -3.761 |
Mef.V.L.C | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 69 | 33 | 4,502 | 1,128 | -101.10809 | 13.902 | 298.15 | 0.64 | 14.125 | -4.211 |
p.p.p.C | O=C1N[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]12 | 4 | 53 | 27 | 78 | 78 | -83.18758 | 29.585 | 298.15 | 0.82 | 5.168 | -1.541 |
A.S.i.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 1,609 | 521 | -90.3674 | 37.177 | 298.15 | 0.752 | 10.799 | -3.22 |
F.V.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 35 | 1,754 | 425 | -107.5258 | 65 | 298.15 | 0.298 | 11.021 | -3.286 |
T.S.MeY.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 34 | 2,957 | 729 | -106.90071 | 20.985 | 298.15 | 0.622 | 13.349 | -3.98 |
MeG.MeT.A.MeC | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CN(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 51 | 25 | 1,393 | 39 | -80.78943 | 44.955 | 298.15 | 0.416 | 12.87 | -3.837 |
W.T.V.y | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 1,658 | 591 | -119.14223 | 17.313 | 298.15 | 0.556 | 11.818 | -3.524 |
P.MeQ.MeF.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 76 | 37 | 4,307 | 688 | -112.84676 | 6.134 | 298.15 | 0.694 | 15.286 | -4.558 |
F.C.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 30 | 1,220 | 598 | -92.58363 | 5.307 | 298.15 | 0.617 | 11.458 | -3.416 |
N.W.p.A | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 34 | 754 | 466 | -101.59216 | 15.035 | 298.15 | 1.272 | 10.209 | -3.044 |
Q.G.F.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 58 | 32 | 438 | 322 | -98.18463 | 28.159 | 298.15 | 0.869 | 6.809 | -2.03 |
f.f.P.F | O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccccc1 | 4 | 74 | 40 | 1,181 | 504 | -113.96178 | 17.084 | 298.15 | 0.962 | 11.3 | -3.369 |
MeQ.S.I.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 67 | 33 | 890 | 288 | -106.36423 | 30.628 | 298.15 | 0.407 | 10.261 | -3.059 |
Mec.MeG.Q.Y | CN1CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CS)C1=O | 4 | 62 | 33 | 2,140 | 625 | -102.18078 | 20.133 | 298.15 | 0.88 | 11.51 | -3.432 |
P.A.T.N | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 27 | 248 | 35 | -86.20015 | 39.379 | 298.15 | 0.27 | 6.882 | -2.052 |
P.T.S.N | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 28 | 343 | 166 | -90.25629 | 62.38 | 298.15 | 0.764 | 5.682 | -1.694 |
F.G.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 35 | 361 | 175 | -103.41205 | 33.405 | 298.15 | 0.44 | 6.409 | -1.911 |
A.W.V.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 40 | 1,147 | 566 | -115.5704 | 31.737 | 298.15 | 0.728 | 11.112 | -3.313 |
l.V.T.Q | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 31 | 2,954 | 848 | -99.87461 | 42.036 | 298.15 | 0.512 | 12.235 | -3.648 |
w.F.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 80 | 42 | 2,260 | 1,400 | -123.82256 | 11.22 | 298.15 | 0.672 | 11.692 | -3.486 |
T.I.f.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 1,487 | 367 | -99.65989 | 19.068 | 298.15 | 0.606 | 11.547 | -3.443 |
I.F.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 79 | 39 | 4,004 | 937 | -116.82709 | 16.403 | 298.15 | 0.854 | 14.443 | -4.306 |
Y.f.c.Y | O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 73 | 41 | 2,051 | 1,411 | -120.03843 | 12.451 | 298.15 | 1.125 | 11.1 | -3.31 |
Y.MeI.MeI.Mef | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 88 | 42 | 7,119 | 857 | -126.31433 | 34.724 | 298.15 | 0.573 | 15.785 | -4.706 |
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