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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Y.V.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 64 | 32 | 1,907 | 496 | -98.85363 | 17.707 | 298.15 | 0.613 | 12.495 | -3.725 |
i.W.F.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 38 | 1,953 | 655 | -110.99496 | 16.241 | 298.15 | 0.553 | 12.788 | -3.813 |
W.Q.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 34 | 735 | 365 | -102.60092 | 28.902 | 298.15 | 0.529 | 8.604 | -2.565 |
A.Y.L.Met | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 67 | 33 | 3,641 | 928 | -102.83738 | 7.817 | 298.15 | 0.703 | 14.298 | -4.263 |
l.a.V.W | 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 | 1,950 | 639 | -102.44071 | 30.381 | 298.15 | 0.577 | 12.649 | -3.771 |
Mew.a.S.P | C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 62 | 33 | 579 | 214 | -99.16654 | 36.448 | 298.15 | 0.744 | 8.862 | -2.642 |
Mey.MeG.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CN(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 60 | 30 | 2,338 | 235 | -92.43369 | 23.982 | 298.15 | 0.306 | 13.048 | -3.89 |
A.MeG.T.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C1=O | 4 | 58 | 31 | 1,589 | 544 | -93.83584 | 26.959 | 298.15 | 0.794 | 11.812 | -3.522 |
MeY.MeF.MeF.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 90 | 48 | 3,864 | 485 | -137.09809 | 42.629 | 298.15 | 0.487 | 13.462 | -4.014 |
W.S.A.Q | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 34 | 1,093 | 772 | -103.49489 | 12.518 | 298.15 | 1.03 | 9.762 | -2.91 |
Mec.q.G.l | CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 57 | 28 | 2,478 | 777 | -89.5476 | 20.444 | 298.15 | 0.716 | 11.403 | -3.4 |
I.Y.MeV.a | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 33 | 3,390 | 845 | -101.93588 | 11.866 | 298.15 | 0.289 | 13.84 | -4.126 |
s.Y.s.S | O=C1N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N[C@H]1CO | 4 | 54 | 30 | 481 | 284 | -95.13124 | 23.118 | 298.15 | 0.658 | 6.493 | -1.936 |
N.C.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 31 | 1,193 | 623 | -99.21203 | 29.561 | 298.15 | 0.448 | 8.287 | -2.471 |
Q.I.Y.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 37 | 3,967 | 1,119 | -114.76783 | 47.479 | 298.15 | 0.318 | 12.187 | -3.634 |
P.W.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 35 | 945 | 598 | -104.49006 | 9.918 | 298.15 | 1.121 | 10.531 | -3.14 |
S.W.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 35 | 703 | 699 | -107.56011 | 20.4 | 298.15 | 1.468 | 8.078 | -2.408 |
W.y.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 78 | 41 | 3,292 | 1,435 | -122.30579 | 7.205 | 298.15 | 0.666 | 13.769 | -4.105 |
S.I.F.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 1,165 | 574 | -105.25306 | 27.096 | 298.15 | 0.507 | 9.534 | -2.843 |
C.V.W.Y | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 39 | 2,576 | 1,248 | -115.1504 | 16.248 | 298.15 | 1.041 | 11.671 | -3.48 |
L.Q.Q.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 31 | 1,516 | 671 | -99.13387 | 28.12 | 298.15 | 0.529 | 10.838 | -3.231 |
S.I.C.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 1,355 | 501 | -86.10905 | 21.951 | 298.15 | 1.039 | 10.859 | -3.238 |
L.G.W.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 69 | 34 | 2,507 | 1,193 | -102.43784 | 17.38 | 298.15 | 0.717 | 13.522 | -4.032 |
W.N.V.C | CC(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 | 65 | 35 | 1,537 | 1,023 | -105.84488 | 26.055 | 298.15 | 1.136 | 10.842 | -3.232 |
F.W.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 37 | 529 | 405 | -107.98484 | 13.326 | 298.15 | 1.196 | 9.389 | -2.799 |
N.Mev.T.C | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 58 | 29 | 979 | 142 | -93.61723 | 84.666 | 298.15 | 0.27 | 8.701 | -2.594 |
I.Mec.Y.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 74 | 38 | 4,801 | 2,165 | -113.73692 | 10.824 | 298.15 | 0.823 | 14.343 | -4.276 |
A.T.P.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 28 | 677 | 208 | -89.35977 | 21.29 | 298.15 | 0.54 | 9.247 | -2.757 |
L.N.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 32 | 6,260 | 1,725 | -102.13516 | 10.597 | 298.15 | 0.802 | 14.791 | -4.41 |
y.C.W.i | 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 | 2,420 | 1,391 | -118.31408 | 10.487 | 298.15 | 1.133 | 13.185 | -3.931 |
n.G.I.W | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 34 | 1,224 | 726 | -102.59665 | 16.267 | 298.15 | 0.887 | 10.945 | -3.263 |
N.W.MeW.N | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 79 | 45 | 2,092 | 1,542 | -131.72306 | 12.278 | 298.15 | 1.192 | 10.344 | -3.084 |
S.s.A.N | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 46 | 25 | 386 | 210 | -81.76069 | 31.092 | 298.15 | 0.731 | 6.951 | -2.072 |
Y.S.MeT.G | C[C@@H](O)[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 56 | 30 | 1,522 | 666 | -94.22811 | 29.45 | 298.15 | 0.714 | 10.653 | -3.176 |
N.Mev.MeN.S | CC(C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 61 | 31 | 1,023 | 87 | -100.02341 | 83.343 | 298.15 | 0.285 | 9.813 | -2.926 |
V.N.Q.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 71 | 38 | 1,022 | 575 | -115.43155 | 33.575 | 298.15 | 0.855 | 9.396 | -2.801 |
T.P.L.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 30 | 1,267 | 302 | -95.69484 | 39.643 | 298.15 | 0.802 | 10.75 | -3.205 |
p.q.n.S | NC(=O)CC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 56 | 30 | 335 | 331 | -95.85344 | 17.323 | 298.15 | 0.838 | 6.294 | -1.876 |
T.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]([C@@H](C)O)NC1=O | 4 | 63 | 34 | 1,354 | 692 | -104.31571 | 19.494 | 298.15 | 0.875 | 10.547 | -3.145 |
I.P.Met.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 31 | 2,664 | 128 | -98.69668 | 25.991 | 298.15 | 0.466 | 13.655 | -4.071 |
F.c.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 57 | 29 | 1,414 | 371 | -88.44173 | 13.563 | 298.15 | 0.786 | 12.228 | -3.646 |
Q.V.MeF.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 67 | 34 | 1,673 | 549 | -105.25343 | 38.618 | 298.15 | 0.31 | 10.201 | -3.042 |
P.I.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 926 | 451 | -101.29283 | 18.564 | 298.15 | 0.437 | 9.175 | -2.736 |
I.F.T.w | CC[C@H](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 | 3,058 | 1,147 | -118.22697 | 15.199 | 298.15 | 0.762 | 13.176 | -3.928 |
P.N.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 32 | 177 | 176 | -101.45875 | 20.748 | 298.15 | 0.547 | 4.957 | -1.478 |
A.I.A.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 53 | 25 | 759 | 58 | -80.70912 | 64.016 | 298.15 | 0.249 | 11.279 | -3.363 |
T.G.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 26 | 662 | 149 | -84.03451 | 39.406 | 298.15 | 0.507 | 9.401 | -2.803 |
S.Men.G.Men | CN1C(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1CC(N)=O | 4 | 52 | 28 | 740 | 221 | -90.52204 | 31.998 | 298.15 | 0.667 | 8.866 | -2.643 |
C.MeN.MeA.G | C[C@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 48 | 25 | 289 | 20 | -80.04939 | 91.175 | 298.15 | 0.194 | 7.228 | -2.155 |
T.S.Mes.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 59 | 31 | 1,507 | 533 | -97.38503 | 31.053 | 298.15 | 0.619 | 10.137 | -3.022 |
c.Q.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 4 | 67 | 34 | 3,394 | 1,864 | -104.43822 | 6.95 | 298.15 | 0.958 | 12.637 | -3.768 |
Mef.Mev.Mew.F | CC(C)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 89 | 46 | 4,625 | 565 | -132.20612 | 44.674 | 298.15 | 0.512 | 14.676 | -4.376 |
I.S.N.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 966 | 420 | -92.52417 | 23.167 | 298.15 | 0.567 | 9.17 | -2.734 |
F.i.W.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 45 | 2,750 | 1,385 | -129.96001 | 7.142 | 298.15 | 0.96 | 13.393 | -3.993 |
f.I.t.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 64 | 32 | 2,092 | 536 | -99.66216 | 29.304 | 298.15 | 0.555 | 11.942 | -3.561 |
N.MeQ.N.Mef | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 71 | 38 | 1,965 | 620 | -117.34539 | 27.076 | 298.15 | 0.813 | 11.063 | -3.298 |
N.G.Y.Men | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 59 | 33 | 1,662 | 900 | -102.2566 | 7.756 | 298.15 | 0.933 | 11.762 | -3.507 |
p.P.V.A | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 567 | 48 | -80.9584 | 37.907 | 298.15 | 0.402 | 9.586 | -2.858 |
T.S.S.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 26 | 729 | 249 | -86.55947 | 44.326 | 298.15 | 0.805 | 8.68 | -2.588 |
MeC.P.Q.s | CN1C(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CS | 4 | 56 | 29 | 1,219 | 613 | -92.60305 | 7.196 | 298.15 | 0.717 | 9.812 | -2.925 |
Mes.I.V.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 34 | 3,117 | 986 | -106.00156 | 30.066 | 298.15 | 0.385 | 12.8 | -3.816 |
N.A.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 28 | 2,320 | 419 | -89.46959 | 25.972 | 298.15 | 0.584 | 12.662 | -3.775 |
T.F.S.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 30 | 462 | 205 | -94.22031 | 49.263 | 298.15 | 0.764 | 7.526 | -2.244 |
MeW.Mec.Mev.L | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 79 | 38 | 6,702 | 1,531 | -115.18153 | 20.439 | 298.15 | 0.648 | 14.383 | -4.288 |
A.Mew.N.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 62 | 34 | 1,745 | 875 | -103.49279 | 10.05 | 298.15 | 0.981 | 11.983 | -3.573 |
Q.S.V.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 29 | 673 | 169 | -93.53614 | 82.107 | 298.15 | 0.166 | 9.18 | -2.737 |
L.S.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 30 | 3,463 | 924 | -96.53788 | 28.895 | 298.15 | 0.676 | 13.858 | -4.132 |
N.L.f.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 75 | 36 | 4,133 | 1,435 | -110.68849 | 28.596 | 298.15 | 0.533 | 13.416 | -4 |
MeQ.G.C.MeS | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CO | 4 | 52 | 27 | 844 | 216 | -87.2714 | 25.108 | 298.15 | 0.834 | 9.905 | -2.953 |
A.C.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 59 | 27 | 3,394 | 569 | -86.21946 | 16.367 | 298.15 | 0.749 | 14.028 | -4.183 |
Mec.Mey.Meq.V | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 74 | 37 | 5,330 | 1,506 | -114.84411 | 36.008 | 298.15 | 0.694 | 13.001 | -3.876 |
Meq.V.Mew.MeT | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 80 | 40 | 5,390 | 1,662 | -122.49731 | 33.233 | 298.15 | 0.379 | 13.314 | -3.97 |
a.W.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 33 | 2,058 | 877 | -99.35237 | 8.201 | 298.15 | 0.749 | 13.219 | -3.941 |
MeG.Meq.T.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 67 | 34 | 3,774 | 367 | -105.25864 | 22.843 | 298.15 | 0.639 | 13.585 | -4.05 |
A.V.A.MeF | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 59 | 29 | 1,478 | 96 | -88.36317 | 57.058 | 298.15 | 0.181 | 12.548 | -3.741 |
V.S.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 28 | 1,487 | 270 | -89.19468 | 48.563 | 298.15 | 0.566 | 11.139 | -3.321 |
MeI.V.Mec.T | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 66 | 30 | 3,857 | 395 | -96.61871 | 35.735 | 298.15 | 0.478 | 13.507 | -4.027 |
F.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](Cc2ccccc2)NC1=O | 4 | 72 | 35 | 4,820 | 1,647 | -107.52295 | 12.291 | 298.15 | 0.91 | 14.331 | -4.273 |
N.G.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 749 | 259 | -85.29053 | 14.266 | 298.15 | 0.579 | 10.173 | -3.033 |
MeL.MeG.MeN.y | CC(C)C[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 70 | 35 | 3,506 | 301 | -108.44261 | 28.298 | 298.15 | 0.492 | 13.281 | -3.96 |
P.MeC.Q.Q | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CS | 4 | 62 | 32 | 1,634 | 989 | -101.37494 | 16.983 | 298.15 | 1.374 | 10.31 | -3.074 |
c.MeS.Mef.Mef | CN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 4 | 71 | 37 | 4,080 | 821 | -110.55102 | 17.941 | 298.15 | 0.6 | 13.829 | -4.123 |
a.P.Y.MeV | CC(C)[C@H]1C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 64 | 32 | 1,727 | 268 | -97.76458 | 14.806 | 298.15 | 0.574 | 12.769 | -3.807 |
F.F.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 35 | 1,446 | 341 | -103.24999 | 24.185 | 298.15 | 0.487 | 12.14 | -3.619 |
Y.n.MeW.MeG | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C1=O | 4 | 72 | 40 | 2,889 | 1,180 | -118.39454 | 10.744 | 298.15 | 0.812 | 12.894 | -3.844 |
W.c.s.c | O=C1N[C@H](CS)C(=O)N[C@H](CO)C(=O)N[C@H](CS)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 57 | 32 | 901 | 859 | -97.15798 | 2.508 | 298.15 | 1.001 | 10.679 | -3.184 |
F.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](Cc2ccccc2)NC1=O | 4 | 59 | 31 | 2,637 | 1,181 | -95.74908 | 5.709 | 298.15 | 0.639 | 13.07 | -3.897 |
L.C.V.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 29 | 1,932 | 696 | -92.71475 | 26.713 | 298.15 | 0.898 | 11.679 | -3.482 |
P.G.S.W | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N1 | 4 | 56 | 31 | 283 | 280 | -92.82295 | 29.962 | 298.15 | 0.875 | 5.329 | -1.589 |
Mef.f.V.f | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 79 | 41 | 2,631 | 417 | -118.14187 | 27.94 | 298.15 | 0.65 | 13.508 | -4.027 |
C.Q.C.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 53 | 28 | 736 | 727 | -88.62289 | 17.864 | 298.15 | 1.386 | 8.069 | -2.406 |
w.C.MeL.Mey | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 81 | 42 | 4,671 | 2,510 | -124.64124 | 14.167 | 298.15 | 0.833 | 13.612 | -4.058 |
P.L.A.MeF | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 66 | 32 | 2,014 | 155 | -96.84861 | 18.22 | 298.15 | 0.627 | 13.946 | -4.158 |
t.Meq.F.MeT | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 71 | 36 | 2,928 | 605 | -112.49377 | 35.37 | 298.15 | 0.751 | 11.527 | -3.437 |
S.l.S.V | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 27 | 1,116 | 225 | -87.93733 | 36.857 | 298.15 | 0.346 | 10.991 | -3.277 |
L.Q.f.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 1,711 | 940 | -104.439 | 20.525 | 298.15 | 0.813 | 10.634 | -3.17 |
Y.MeT.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 34 | 3,883 | 491 | -104.99862 | 14.13 | 298.15 | 0.975 | 14.035 | -4.185 |
I.s.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](CO)NC1=O | 4 | 61 | 30 | 1,516 | 585 | -97.6028 | 42.519 | 298.15 | 0.547 | 9.672 | -2.884 |
G.W.MeA.W | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 68 | 38 | 1,018 | 509 | -109.2329 | 9.124 | 298.15 | 0.742 | 11.608 | -3.461 |
I.I.C.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 69 | 32 | 3,165 | 860 | -102.21408 | 54.469 | 298.15 | 0.37 | 10.581 | -3.155 |
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