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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
N.I.Men.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 64 | 33 | 1,714 | 833 | -105.62128 | 36.023 | 298.15 | 0.801 | 10.763 | -3.209 |
Y.Mev.W.Q | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 81 | 43 | 2,902 | 1,510 | -127.89902 | 15.094 | 298.15 | 0.751 | 12.499 | -3.727 |
N.V.A.P | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 54 | 27 | 526 | 57 | -85.29761 | 16.316 | 298.15 | 0.28 | 9.782 | -2.916 |
n.F.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 33 | 1,617 | 331 | -101.19432 | 39.946 | 298.15 | 0.379 | 12.029 | -3.586 |
A.Mey.w.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 72 | 39 | 1,838 | 642 | -114.05967 | 15.242 | 298.15 | 0.783 | 11.737 | -3.499 |
A.S.L.Mec | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 54 | 26 | 2,914 | 764 | -83.94736 | 15.271 | 298.15 | 0.619 | 13.371 | -3.986 |
L.Y.C.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 33 | 2,773 | 1,073 | -102.01895 | 2.617 | 298.15 | 0.646 | 13.769 | -4.105 |
T.MeN.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 33 | 1,751 | 534 | -106.36455 | 44.18 | 298.15 | 0.483 | 10.845 | -3.234 |
A.S.V.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 24 | 286 | 48 | -78.43578 | 80.288 | 298.15 | 0.262 | 7.541 | -2.248 |
F.N.N.S | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 33 | 489 | 368 | -102.24719 | 38.763 | 298.15 | 0.935 | 6.393 | -1.906 |
L.F.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 77 | 35 | 4,049 | 769 | -107.36251 | 20.851 | 298.15 | 0.654 | 14.511 | -4.326 |
MeL.MeS.MeL.MeS | CC(C)C[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 72 | 32 | 8,315 | 609 | -103.7602 | 20.784 | 298.15 | 0.498 | 14.736 | -4.394 |
C.Y.Y.Meq | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]1CCC(N)=O | 4 | 73 | 40 | 1,544 | 850 | -121.14642 | 17.781 | 298.15 | 0.713 | 10.184 | -3.036 |
S.P.S.F | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1ccccc1 | 4 | 56 | 30 | 351 | 213 | -92.31462 | 21.357 | 298.15 | 0.801 | 7.129 | -2.125 |
Y.Mes.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 36 | 3,705 | 1,583 | -112.49649 | 15.498 | 298.15 | 0.674 | 12.579 | -3.75 |
V.P.q.Mec | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 1,188 | 432 | -94.87543 | 34.605 | 298.15 | 0.655 | 10.254 | -3.057 |
V.a.L.MeT | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 62 | 28 | 2,566 | 150 | -90.21292 | 34.418 | 298.15 | 0.415 | 13.665 | -4.074 |
V.A.Mel.Q | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 65 | 30 | 3,131 | 526 | -95.80468 | 39.553 | 298.15 | 0.415 | 12.857 | -3.833 |
F.A.Q.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 69 | 34 | 2,103 | 407 | -104.35757 | 62.204 | 298.15 | 0.279 | 10.857 | -3.237 |
Y.Mev.L.MeT | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 76 | 36 | 5,057 | 617 | -112.34029 | 20.667 | 298.15 | 0.45 | 14.974 | -4.465 |
N.A.y.Mey | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 38 | 2,020 | 711 | -114.73189 | 32.422 | 298.15 | 0.885 | 10.946 | -3.263 |
I.Y.V.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 35 | 1,875 | 805 | -108.43395 | 28.755 | 298.15 | 0.387 | 11.941 | -3.56 |
W.a.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 36 | 2,399 | 1,249 | -108.93486 | 18.392 | 298.15 | 0.778 | 12.018 | -3.583 |
MeW.G.C.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 56 | 31 | 1,075 | 729 | -93.90747 | 15.355 | 298.15 | 0.935 | 9.041 | -2.695 |
T.A.P.G | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 45 | 23 | 231 | 43 | -73.36088 | 29.124 | 298.15 | 0.487 | 8.446 | -2.518 |
A.Y.Mey.V | 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)NC1=O | 4 | 71 | 37 | 3,041 | 656 | -111.40646 | 23.549 | 298.15 | 0.744 | 12.835 | -3.827 |
S.f.A.f | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 61 | 33 | 523 | 116 | -97.81813 | 31.905 | 298.15 | 0.597 | 9.206 | -2.745 |
Mei.t.N.S | CC[C@@H](C)[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 61 | 30 | 1,828 | 401 | -97.59298 | 29.472 | 298.15 | 0.646 | 11.654 | -3.475 |
Mes.MeN.F.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1CO | 4 | 65 | 34 | 850 | 150 | -104.24672 | 41.99 | 298.15 | 0.531 | 9.246 | -2.757 |
Mev.i.W.A | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 35 | 2,802 | 489 | -105.60422 | 43.463 | 298.15 | 0.323 | 12.807 | -3.818 |
C.S.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 26 | 1,622 | 653 | -84.02425 | 2.707 | 298.15 | 0.874 | 12.283 | -3.662 |
G.s.MeY.MeY | CN1C(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 66 | 36 | 1,715 | 460 | -109.13184 | 30.539 | 298.15 | 0.577 | 10.14 | -3.023 |
N.a.Y.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 67 | 34 | 3,116 | 754 | -105.26755 | 13.111 | 298.15 | 0.489 | 13.76 | -4.103 |
Y.q.Y.MeQ | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCC(N)=O | 4 | 79 | 43 | 4,298 | 3,030 | -130.72764 | 6.992 | 298.15 | 1.252 | 13.346 | -3.979 |
I.V.C.MeG | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 26 | 2,523 | 500 | -83.05203 | 16.468 | 298.15 | 0.48 | 12.71 | -3.79 |
N.W.W.y | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 48 | 1,497 | 1,264 | -137.86372 | 10.211 | 298.15 | 1.443 | 10.747 | -3.204 |
Y.t.F.MeQ | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 40 | 3,724 | 1,487 | -121.05533 | 11.064 | 298.15 | 0.82 | 13.514 | -4.029 |
n.P.Q.n | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 59 | 32 | 377 | 373 | -101.45224 | 10.867 | 298.15 | 0.771 | 6.993 | -2.085 |
c.MeI.L.MeN | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N1C | 4 | 69 | 32 | 4,633 | 997 | -102.21368 | 21.77 | 298.15 | 0.402 | 13.88 | -4.138 |
Y.MeQ.y.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCC(N)=O | 4 | 83 | 46 | 2,454 | 1,452 | -136.86671 | 17.573 | 298.15 | 1.297 | 11.668 | -3.479 |
a.S.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC1=O | 4 | 61 | 31 | 1,654 | 576 | -96.50491 | 10.125 | 298.15 | 0.514 | 12.223 | -3.644 |
Y.MeQ.Men.q | CN1C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 75 | 40 | 2,297 | 1,113 | -124.58869 | 38.683 | 298.15 | 0.984 | 10.809 | -3.223 |
V.I.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 27 | 1,310 | 297 | -87.11511 | 12.758 | 298.15 | 0.435 | 11.594 | -3.457 |
S.C.MeS.MeN | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CO | 4 | 53 | 28 | 756 | 273 | -91.33556 | 29.802 | 298.15 | 0.427 | 8.2 | -2.445 |
Mef.MeS.Q.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 65 | 34 | 1,226 | 579 | -106.14542 | 21.75 | 298.15 | 0.689 | 10.276 | -3.064 |
N.I.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 31 | 1,765 | 512 | -99.12922 | 48.339 | 298.15 | 0.638 | 11.05 | -3.294 |
A.s.y.Mec | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC1=O | 4 | 56 | 30 | 1,544 | 570 | -93.41423 | 23.725 | 298.15 | 0.83 | 10.882 | -3.244 |
A.MeS.f.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 4 | 55 | 29 | 1,592 | 460 | -89.33458 | 19.398 | 298.15 | 0.72 | 11.412 | -3.403 |
P.C.F.MeV | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 64 | 32 | 1,734 | 298 | -96.93345 | 36.886 | 298.15 | 0.764 | 11.762 | -3.507 |
A.MeG.Mew.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CN(C)C(=O)[C@H](C)NC1=O | 4 | 66 | 33 | 2,887 | 542 | -99.27602 | 28.478 | 298.15 | 0.679 | 13.746 | -4.098 |
C.G.MeV.A | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 4 | 47 | 23 | 535 | 34 | -73.54946 | 78.227 | 298.15 | 0.284 | 10.018 | -2.987 |
S.Y.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 33 | 345 | 278 | -103.89441 | 20.539 | 298.15 | 0.649 | 6.688 | -1.994 |
F.T.V.MeQ | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 70 | 35 | 2,840 | 736 | -108.42379 | 42.322 | 298.15 | 0.625 | 12.32 | -3.673 |
L.MeT.Q.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 64 | 31 | 1,459 | 503 | -100.76667 | 47.891 | 298.15 | 0.487 | 10.824 | -3.227 |
S.L.C.l | CC(C)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 | 2,453 | 1,055 | -90.2853 | 17.469 | 298.15 | 0.75 | 12.594 | -3.755 |
G.V.Q.A | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 50 | 25 | 974 | 147 | -79.96815 | 20.761 | 298.15 | 0.545 | 11.264 | -3.358 |
W.G.Men.A | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 32 | 706 | 279 | -96.26136 | 20.997 | 298.15 | 0.652 | 9.652 | -2.878 |
MeS.A.MeQ.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C1=O | 4 | 60 | 29 | 2,250 | 217 | -93.53037 | 78.702 | 298.15 | 0.385 | 10.913 | -3.254 |
y.L.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 37 | 6,725 | 3,169 | -114.76816 | 16.281 | 298.15 | 0.866 | 14.457 | -4.31 |
C.Met.C.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 56 | 28 | 2,974 | 486 | -91.2614 | 3.971 | 298.15 | 0.552 | 14.104 | -4.205 |
a.W.Meq.C | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 35 | 1,631 | 755 | -105.84979 | 23.394 | 298.15 | 0.412 | 8.631 | -2.573 |
L.P.P.MeT | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 30 | 1,826 | 155 | -94.52152 | 7.632 | 298.15 | 0.491 | 13.758 | -4.102 |
L.V.V.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 28 | 1,802 | 296 | -89.38931 | 18.514 | 298.15 | 0.542 | 12.682 | -3.781 |
L.N.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 71 | 32 | 5,125 | 1,300 | -102.13427 | 13.113 | 298.15 | 0.722 | 14.139 | -4.216 |
G.W.w.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 79 | 46 | 792 | 777 | -128.69978 | 3.034 | 298.15 | 1.162 | 10.841 | -3.232 |
Y.F.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 74 | 39 | 2,871 | 1,249 | -116.98623 | 13.535 | 298.15 | 0.708 | 13.011 | -3.879 |
I.I.Met.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 69 | 32 | 4,940 | 1,383 | -103.03195 | 30.544 | 298.15 | 0.483 | 13.487 | -4.021 |
MeF.MeA.G.y | C[C@H]1C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 64 | 34 | 870 | 102 | -100.99312 | 30.037 | 298.15 | 0.452 | 11.996 | -3.577 |
P.P.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 928 | 203 | -93.7847 | 15.7 | 298.15 | 0.524 | 9.799 | -2.922 |
MeA.V.V.T | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 27 | 1,525 | 106 | -87.04182 | 68.281 | 298.15 | 0.361 | 11.711 | -3.492 |
F.P.A.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 30 | 231 | 72 | -89.51437 | 39.327 | 298.15 | 0.848 | 8.256 | -2.462 |
Mes.MeS.MeT.P | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 59 | 29 | 1,932 | 371 | -94.15297 | 33.515 | 298.15 | 0.599 | 12.246 | -3.651 |
T.MeF.Meq.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 68 | 35 | 1,594 | 336 | -108.50345 | 81.162 | 298.15 | 0.349 | 9.395 | -2.801 |
G.Q.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 55 | 29 | 447 | 240 | -93.69866 | 33.754 | 298.15 | 0.886 | 7.31 | -2.18 |
G.Mev.L.Y | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 32 | 2,195 | 458 | -98.76945 | 24.43 | 298.15 | 0.423 | 12.943 | -3.859 |
Mev.G.I.Mev | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 64 | 28 | 3,201 | 50 | -89.30355 | 46.052 | 298.15 | 0.216 | 14.098 | -4.203 |
Men.P.Y.f | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 4 | 72 | 39 | 1,617 | 568 | -115.97533 | 17.422 | 298.15 | 0.965 | 11.069 | -3.3 |
A.Meq.L.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 69 | 33 | 5,034 | 1,194 | -105.46674 | 56.606 | 298.15 | 0.646 | 11.586 | -3.454 |
MeS.S.C.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1CO | 4 | 47 | 25 | 737 | 389 | -82.57167 | 21.36 | 298.15 | 0.979 | 8.53 | -2.543 |
N.s.t.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 61 | 30 | 2,069 | 740 | -97.59524 | 17.803 | 298.15 | 0.652 | 11.655 | -3.475 |
W.L.W.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 44 | 1,665 | 1,279 | -128.3969 | 23.385 | 298.15 | 0.825 | 10.015 | -2.986 |
W.I.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 39 | 1,265 | 775 | -118.5942 | 21.353 | 298.15 | 0.551 | 9.281 | -2.767 |
Mew.c.C.a | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 59 | 32 | 1,732 | 692 | -96.26367 | 5.063 | 298.15 | 0.751 | 12.808 | -3.819 |
G.N.Q.y | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 33 | 1,119 | 906 | -102.25988 | 6.411 | 298.15 | 0.711 | 9.218 | -2.748 |
L.A.MeG.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](C)NC1=O | 4 | 55 | 25 | 2,267 | 124 | -79.80837 | 13.952 | 298.15 | 0.315 | 13.492 | -4.023 |
C.W.P.Mew | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 42 | 1,607 | 1,029 | -120.97231 | 5.107 | 298.15 | 1.118 | 11.836 | -3.529 |
T.P.V.G | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 51 | 25 | 568 | 82 | -79.69662 | 38.382 | 298.15 | 0.557 | 9.807 | -2.924 |
S.t.N.T | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 53 | 28 | 773 | 329 | -92.16574 | 36.767 | 298.15 | 0.686 | 8.653 | -2.58 |
F.Mel.Men.P | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 73 | 36 | 2,818 | 339 | -109.67788 | 54.433 | 298.15 | 0.507 | 11.842 | -3.531 |
I.L.V.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 30 | 5,167 | 1,267 | -94.6311 | 18.568 | 298.15 | 0.715 | 14.11 | -4.207 |
Y.S.A.P | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 30 | 374 | 190 | -92.32458 | 30.706 | 298.15 | 0.53 | 7.681 | -2.29 |
W.S.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 36 | 2,013 | 1,010 | -109.66866 | 35.287 | 298.15 | 0.708 | 11.665 | -3.478 |
L.P.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 30 | 3,030 | 730 | -95.52954 | 23.21 | 298.15 | 0.651 | 13.312 | -3.969 |
Met.MeW.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 80 | 41 | 4,309 | 395 | -121.39385 | 48.402 | 298.15 | 0.331 | 12.522 | -3.734 |
I.MeS.C.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C1=O | 4 | 55 | 27 | 2,695 | 1,122 | -87.18978 | 6.951 | 298.15 | 0.589 | 12.773 | -3.808 |
C.T.Mel.Q | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 31 | 2,039 | 654 | -99.95002 | 32.675 | 298.15 | 0.45 | 11.107 | -3.311 |
MeQ.C.Q.MeQ | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CCC(N)=O | 4 | 68 | 35 | 1,931 | 1,008 | -112.03989 | 21.385 | 298.15 | 0.875 | 10.364 | -3.09 |
I.Mef.MeT.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 78 | 36 | 7,273 | 1,828 | -111.42196 | 21.447 | 298.15 | 0.398 | 14.193 | -4.232 |
N.Meq.Meq.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 71 | 36 | 2,369 | 655 | -116.02026 | 37.685 | 298.15 | 0.478 | 11.424 | -3.406 |
V.q.N.MeS | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 61 | 31 | 1,352 | 381 | -100.03066 | 56.199 | 298.15 | 0.723 | 9.879 | -2.945 |
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