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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mef.I.Y.p | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 39 | 3,878 | 1,123 | -115.81657 | 24.853 | 298.15 | 0.772 | 13.236 | -3.946 |
Q.Meq.P.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 68 | 34 | 1,424 | 333 | -108.52079 | 31.23 | 298.15 | 0.482 | 9.67 | -2.883 |
F.Men.L.Men | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 73 | 37 | 4,743 | 934 | -114.01698 | 11.938 | 298.15 | 0.873 | 14.748 | -4.397 |
C.n.Q.n | NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 56 | 31 | 255 | 251 | -99.37839 | 9.967 | 298.15 | 0.791 | 7.232 | -2.156 |
W.Q.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 35 | 912 | 562 | -105.76587 | 21.03 | 298.15 | 0.609 | 9.502 | -2.833 |
W.MeN.Mec.W | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CS | 4 | 79 | 44 | 3,529 | 1,840 | -128.4793 | 6.904 | 298.15 | 0.957 | 13.082 | -3.901 |
Mec.c.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 46 | 24 | 2,004 | 999 | -77.68772 | 13.469 | 298.15 | 0.832 | 11.131 | -3.319 |
G.T.W.MeS | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 1,481 | 650 | -97.89792 | 20.593 | 298.15 | 0.951 | 10.691 | -3.188 |
T.P.N.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 36 | 1,005 | 593 | -108.82848 | 17.765 | 298.15 | 1.047 | 9.126 | -2.721 |
V.C.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 57 | 27 | 1,367 | 289 | -87.11578 | 15.839 | 298.15 | 0.597 | 11.971 | -3.569 |
W.G.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 37 | 1,226 | 545 | -107.82667 | 29.299 | 298.15 | 0.953 | 11.006 | -3.281 |
MeL.l.Mev.T | CC(C)C[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 74 | 32 | 4,205 | 664 | -102.87372 | 44.835 | 298.15 | 0.335 | 14.171 | -4.225 |
I.Y.C.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 2,215 | 1,108 | -118.31478 | 18.249 | 298.15 | 1.123 | 12.637 | -3.768 |
L.I.MeQ.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 72 | 33 | 5,660 | 1,664 | -106.19337 | 17.964 | 298.15 | 0.532 | 14.782 | -4.407 |
Mel.L.Y.T | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 36 | 6,374 | 2,201 | -112.33826 | 6.121 | 298.15 | 0.703 | 15.371 | -4.583 |
Q.MeW.S.MeW | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 45 | 855 | 390 | -132.46261 | 40.166 | 298.15 | 0.704 | 8.535 | -2.545 |
A.Mev.W.n | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 67 | 35 | 1,880 | 415 | -105.76961 | 29.527 | 298.15 | 0.568 | 12.355 | -3.684 |
Q.V.A.t | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 28 | 1,154 | 192 | -90.37471 | 74.218 | 298.15 | 0.416 | 9.314 | -2.777 |
q.L.T.S | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 1,889 | 666 | -97.60236 | 35.55 | 298.15 | 0.76 | 10.741 | -3.202 |
Y.P.Y.P | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12 | 4 | 70 | 38 | 1,114 | 525 | -112.55738 | 12.994 | 298.15 | 1.234 | 10.372 | -3.092 |
W.S.w.A | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 1,070 | 728 | -113.29954 | 9.593 | 298.15 | 1.086 | 10.478 | -3.124 |
P.T.A.N | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 27 | 526 | 104 | -86.19829 | 50.806 | 298.15 | 0.71 | 8.09 | -2.412 |
MeW.f.N.G | CN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 68 | 38 | 821 | 394 | -111.15244 | 18.803 | 298.15 | 0.847 | 9.717 | -2.897 |
Y.C.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 33 | 2,214 | 824 | -102.91769 | 10.272 | 298.15 | 0.758 | 13.607 | -4.057 |
i.S.Q.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 779 | 382 | -94.43024 | 36.675 | 298.15 | 0.59 | 8.335 | -2.485 |
C.Y.Meq.MeS | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 66 | 35 | 981 | 556 | -109.40486 | 26.037 | 298.15 | 0.588 | 9.008 | -2.686 |
MeG.Y.T.a | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 4 | 55 | 29 | 1,173 | 210 | -90.1703 | 18.318 | 298.15 | 0.472 | 11.901 | -3.548 |
I.W.S.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 1,828 | 814 | -107.39947 | 19.385 | 298.15 | 0.791 | 11.65 | -3.474 |
C.W.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 72 | 39 | 1,571 | 718 | -115.1509 | 27.744 | 298.15 | 1.032 | 10.941 | -3.262 |
T.w.Mei.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 76 | 37 | 3,171 | 714 | -112.83692 | 39.419 | 298.15 | 0.478 | 13.528 | -4.034 |
Y.MeA.G.F | C[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 61 | 33 | 1,090 | 335 | -97.8222 | 26.211 | 298.15 | 0.64 | 11.421 | -3.405 |
Q.Q.C.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 56 | 30 | 472 | 465 | -96.12407 | 27.503 | 298.15 | 1.4 | 7.256 | -2.163 |
C.i.Men.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 64 | 32 | 1,897 | 694 | -102.38041 | 29.61 | 298.15 | 0.562 | 10.529 | -3.139 |
T.Q.Mew.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 82 | 44 | 2,786 | 1,048 | -131.96306 | 24.564 | 298.15 | 0.589 | 11.516 | -3.433 |
P.Y.P.F | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12 | 4 | 69 | 37 | 815 | 452 | -108.48007 | 21.558 | 298.15 | 1.219 | 9.886 | -2.948 |
I.N.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 32 | 2,794 | 804 | -102.29378 | 45.09 | 298.15 | 0.695 | 11.864 | -3.537 |
P.I.W.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 37 | 1,347 | 583 | -111.0949 | 31.749 | 298.15 | 0.648 | 8.816 | -2.629 |
F.C.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 40 | 2,108 | 1,768 | -117.56413 | 3.672 | 298.15 | 1.111 | 11.667 | -3.479 |
G.G.p.p | O=C1CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CN1 | 4 | 42 | 22 | 13 | 13 | -68.28548 | 78.535 | 298.15 | 0.205 | 1.167 | -0.348 |
S.I.Mel.Mel | 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)N(C)C1=O | 4 | 74 | 32 | 6,510 | 1,630 | -102.86523 | 28.839 | 298.15 | 0.531 | 14.509 | -4.326 |
A.W.N.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 34 | 852 | 411 | -103.49932 | 31.824 | 298.15 | 0.875 | 9.571 | -2.854 |
T.S.Q.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 282 | 175 | -97.76196 | 70.089 | 298.15 | 0.653 | 5.075 | -1.513 |
MeA.P.MeY.MeA | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 64 | 32 | 1,050 | 37 | -97.76192 | 50.995 | 298.15 | 0.283 | 12.562 | -3.745 |
N.Q.Mev.P | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 64 | 32 | 1,556 | 451 | -101.28801 | 24.674 | 298.15 | 0.554 | 11.032 | -3.289 |
Q.A.N.MeN | C[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 | 58 | 31 | 277 | 106 | -99.29393 | 57.085 | 298.15 | 0.661 | 7.694 | -2.294 |
G.G.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 4 | 57 | 30 | 971 | 483 | -89.76681 | 8.608 | 298.15 | 0.695 | 11.331 | -3.378 |
y.y.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 81 | 42 | 3,324 | 1,924 | -127.39775 | 20.97 | 298.15 | 0.803 | 13.12 | -3.912 |
T.Q.Y.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 36 | 2,786 | 1,629 | -112.50197 | 21.777 | 298.15 | 0.909 | 12.121 | -3.614 |
C.Mes.Met.MeA | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 55 | 27 | 1,813 | 306 | -88.00964 | 54.039 | 298.15 | 0.396 | 10.281 | -3.065 |
N.P.l.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 2,443 | 520 | -97.96545 | 46.45 | 298.15 | 0.701 | 11.759 | -3.506 |
N.MeN.A.G | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 48 | 26 | 244 | 50 | -83.29685 | 77.721 | 298.15 | 0.326 | 5.959 | -1.777 |
S.t.Mef.MeW | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 75 | 40 | 3,387 | 1,005 | -119.11955 | 37.169 | 298.15 | 0.778 | 12.132 | -3.617 |
F.f.Y.W | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 85 | 48 | 1,789 | 969 | -135.34762 | 6.264 | 298.15 | 0.792 | 12.279 | -3.661 |
C.W.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 36 | 2,077 | 1,398 | -109.00962 | 19.413 | 298.15 | 1.274 | 11.394 | -3.397 |
W.I.F.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](Cc2ccccc2)NC1=O | 4 | 87 | 47 | 1,516 | 805 | -133.62461 | 33.022 | 298.15 | 0.843 | 10.766 | -3.21 |
Mew.Mec.Mec.c | CN1C(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)NC(=O)[C@H]1CS | 4 | 66 | 35 | 3,218 | 1,157 | -105.83879 | 25.56 | 298.15 | 0.923 | 12.274 | -3.659 |
MeG.Q.N.MeW | CN1CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C1=O | 4 | 68 | 37 | 447 | 148 | -112.25967 | 37.797 | 298.15 | 0.598 | 8.303 | -2.475 |
Q.c.MeF.W | CN1C(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 75 | 41 | 1,675 | 785 | -120.73662 | 26.088 | 298.15 | 1.204 | 10.262 | -3.06 |
MeL.T.Met.A | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 63 | 29 | 3,591 | 256 | -94.27207 | 25.894 | 298.15 | 0.49 | 14.632 | -4.363 |
P.t.T.Q | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 30 | 309 | 86 | -96.59562 | 83.422 | 298.15 | 0.325 | 5.814 | -1.733 |
V.A.V.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 56 | 26 | 1,067 | 102 | -81.96592 | 31.503 | 298.15 | 0.535 | 11.943 | -3.561 |
S.P.Mef.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 67 | 33 | 1,928 | 256 | -100.92331 | 40.046 | 298.15 | 0.637 | 11.594 | -3.457 |
A.G.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 50 | 25 | 753 | 112 | -79.96732 | 48.627 | 298.15 | 0.618 | 10.052 | -2.997 |
p.F.L.Meq | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 73 | 36 | 2,811 | 464 | -109.68772 | 35.884 | 298.15 | 0.8 | 11.888 | -3.545 |
MeF.s.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 62 | 33 | 902 | 334 | -102.98488 | 61.326 | 298.15 | 0.618 | 8.139 | -2.427 |
MeS.C.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C1=O | 4 | 51 | 25 | 1,495 | 307 | -80.78161 | 31.692 | 298.15 | 0.357 | 10.902 | -3.251 |
L.MeI.MeW.F | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 88 | 43 | 5,523 | 1,361 | -126.81849 | 25.948 | 298.15 | 0.782 | 14.782 | -4.407 |
C.F.A.P | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 29 | 445 | 136 | -87.4336 | 13.277 | 298.15 | 0.741 | 8.677 | -2.587 |
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 | 70 | 70 | -83.18758 | 29.701 | 298.15 | 0.809 | 5.123 | -1.527 |
P.Mec.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 2,797 | 888 | -94.868 | 11.041 | 298.15 | 0.774 | 12.584 | -3.752 |
Q.N.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 32 | 159 | 159 | -103.35995 | 38.031 | 298.15 | 0.837 | 4.727 | -1.409 |
C.n.S.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 58 | 29 | 3,032 | 1,134 | -93.60955 | 9.224 | 298.15 | 0.808 | 12.95 | -3.861 |
V.N.I.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 63 | 30 | 2,767 | 699 | -95.88052 | 44.518 | 298.15 | 0.549 | 11.676 | -3.481 |
F.N.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 33 | 1,093 | 866 | -101.42815 | 8.535 | 298.15 | 1.12 | 10.018 | -2.987 |
Q.L.G.W | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 67 | 35 | 1,869 | 1,194 | -105.76454 | 18.376 | 298.15 | 1.1 | 11.417 | -3.404 |
W.Mec.i.W | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 3,690 | 2,298 | -125.14294 | 15.668 | 298.15 | 0.86 | 12.607 | -3.759 |
Q.c.MeL.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 32 | 4,701 | 2,276 | -102.21519 | 28.257 | 298.15 | 0.47 | 11.934 | -3.558 |
MeW.I.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 71 | 37 | 1,724 | 841 | -112.99337 | 38.692 | 298.15 | 0.487 | 10.064 | -3.001 |
Q.N.S.I | CC[C@H](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 | 1,020 | 530 | -100.0258 | 17.976 | 298.15 | 0.677 | 10.044 | -2.995 |
V.I.L.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 67 | 29 | 3,394 | 329 | -92.47522 | 45.138 | 298.15 | 0.417 | 13.927 | -4.152 |
s.F.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 1,762 | 606 | -107.3155 | 17.076 | 298.15 | 0.737 | 11.926 | -3.556 |
C.N.q.Y | NC(=O)CC[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 35 | 379 | 279 | -108.68012 | 12.02 | 298.15 | 0.472 | 7.17 | -2.138 |
F.A.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 2,023 | 402 | -91.60675 | 12.355 | 298.15 | 0.751 | 13.286 | -3.961 |
MeT.F.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 77 | 40 | 2,949 | 1,061 | -118.22542 | 10.245 | 298.15 | 0.428 | 13.019 | -3.882 |
Q.MeS.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 1,071 | 272 | -105.25522 | 37.847 | 298.15 | 0.234 | 9.773 | -2.914 |
I.MeF.C.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 72 | 34 | 4,550 | 428 | -104.27467 | 15.484 | 298.15 | 0.455 | 14.91 | -4.446 |
T.T.MeS.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 35 | 1,963 | 862 | -108.2981 | 27.187 | 298.15 | 0.932 | 12.103 | -3.609 |
Met.L.Men.MeN | CC(C)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](CC(N)=O)N(C)C1=O | 4 | 70 | 34 | 2,416 | 165 | -109.52625 | 25.431 | 298.15 | 0.264 | 13.889 | -4.141 |
A.C.V.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 53 | 25 | 1,416 | 93 | -79.8892 | 12.16 | 298.15 | 0.508 | 13.11 | -3.909 |
F.T.MeC.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 62 | 33 | 682 | 164 | -102.17298 | 47.978 | 298.15 | 0.557 | 9.06 | -2.701 |
Men.P.MeQ.w | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 4 | 75 | 40 | 1,633 | 803 | -120.75003 | 17.492 | 298.15 | 0.958 | 11.039 | -3.291 |
W.MeI.F.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 76 | 39 | 3,020 | 784 | -114.15726 | 15.139 | 298.15 | 0.52 | 13.684 | -4.08 |
MeG.A.MeF.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)CN(C)C1=O | 4 | 62 | 30 | 2,391 | 102 | -91.52829 | 27.465 | 298.15 | 0.453 | 14.559 | -4.341 |
Q.i.Meq.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)N(C)C1=O | 4 | 73 | 36 | 1,903 | 779 | -115.12908 | 30.329 | 298.15 | 0.499 | 10.592 | -3.158 |
Men.Men.Mec.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 4 | 65 | 34 | 1,381 | 236 | -108.8734 | 31.346 | 298.15 | 0.619 | 10.923 | -3.257 |
Men.MeF.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 78 | 42 | 2,629 | 955 | -124.7146 | 44.669 | 298.15 | 0.672 | 11.582 | -3.453 |
q.V.MeT.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 69 | 32 | 3,469 | 872 | -103.03968 | 45.469 | 298.15 | 0.429 | 12.081 | -3.602 |
F.a.T.Mef | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 35 | 1,736 | 260 | -104.15164 | 16.662 | 298.15 | 0.437 | 12.979 | -3.87 |
Y.F.N.N | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 39 | 853 | 580 | -117.15007 | 22.078 | 298.15 | 0.786 | 8.389 | -2.501 |
Meq.G.W.G | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]1CCC(N)=O | 4 | 58 | 32 | 406 | 231 | -96.26041 | 19.617 | 298.15 | 0.701 | 7.767 | -2.316 |
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