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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeT.p.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 64 | 30 | 1,192 | 143 | -94.52032 | 26.552 | 298.15 | 0.537 | 11.601 | -3.459 |
Q.T.Y.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 34 | 873 | 505 | -107.06581 | 30.622 | 298.15 | 0.659 | 8.118 | -2.42 |
G.G.Mew.n | CN1C(=O)CNC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 55 | 31 | 168 | 99 | -93.09282 | 44.239 | 298.15 | 0.607 | 5.838 | -1.741 |
W.F.G.P | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 4 | 65 | 36 | 367 | 279 | -103.64817 | 13.771 | 298.15 | 0.915 | 8.384 | -2.5 |
Q.MeS.Q.Mew | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 75 | 40 | 841 | 397 | -122.66176 | 62.892 | 298.15 | 0.605 | 7.314 | -2.181 |
Y.T.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 1,275 | 331 | -111.39622 | 42.238 | 298.15 | 0.372 | 11.605 | -3.46 |
L.N.Y.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 71 | 37 | 1,810 | 1,183 | -114.92924 | 33.746 | 298.15 | 0.863 | 9.971 | -2.973 |
N.G.C.l | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 51 | 26 | 977 | 364 | -83.21679 | 30.656 | 298.15 | 0.813 | 9.439 | -2.814 |
V.T.n.c | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 28 | 1,378 | 440 | -90.44843 | 44.286 | 298.15 | 0.598 | 9.849 | -2.937 |
Y.G.Q.W | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 958 | 762 | -115.23194 | 27.782 | 298.15 | 1.43 | 8.714 | -2.598 |
V.G.N.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 58 | 31 | 1,057 | 410 | -95.7664 | 26.087 | 298.15 | 0.837 | 10.853 | -3.236 |
Mef.MeF.Q.MeG | CN1CC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C1=O | 4 | 73 | 38 | 2,356 | 183 | -112.91597 | 56.709 | 298.15 | 0.618 | 11.192 | -3.337 |
F.F.G.c | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N1 | 4 | 58 | 32 | 519 | 291 | -93.82611 | 9.332 | 298.15 | 0.596 | 9.463 | -2.822 |
V.I.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 33 | 2,548 | 657 | -100.01957 | 30.128 | 298.15 | 0.674 | 12.553 | -3.743 |
T.W.Q.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 44 | 780 | 556 | -129.29841 | 17.04 | 298.15 | 0.765 | 8.261 | -2.463 |
V.N.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 56 | 27 | 1,469 | 317 | -86.30001 | 44.1 | 298.15 | 0.492 | 11.442 | -3.411 |
S.W.L.t | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 68 | 35 | 2,318 | 1,230 | -107.40193 | 12.915 | 298.15 | 0.633 | 11.93 | -3.557 |
Mew.F.MeL.MeA | CC(C)C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 82 | 41 | 5,647 | 1,021 | -120.48494 | 16.341 | 298.15 | 0.468 | 14.674 | -4.375 |
F.f.P.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 71 | 37 | 1,269 | 221 | -109.47416 | 27.605 | 298.15 | 0.516 | 11.347 | -3.383 |
T.MeY.P.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 73 | 39 | 2,329 | 714 | -117.62461 | 2.422 | 298.15 | 0.819 | 13.696 | -4.083 |
C.S.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 50 | 26 | 770 | 428 | -83.83716 | 18.585 | 298.15 | 1.005 | 8.894 | -2.652 |
L.L.n.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 74 | 33 | 4,113 | 586 | -105.3027 | 39.367 | 298.15 | 0.521 | 14.378 | -4.287 |
L.F.S.c | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 2,098 | 730 | -95.67178 | 9.583 | 298.15 | 0.766 | 12.847 | -3.83 |
W.C.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 1,969 | 874 | -106.58288 | 16.534 | 298.15 | 0.859 | 12.403 | -3.698 |
N.P.T.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 56 | 29 | 929 | 280 | -93.42264 | 29.104 | 298.15 | 0.714 | 9.4 | -2.802 |
MeV.MeY.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 4 | 79 | 39 | 3,825 | 602 | -116.82137 | 38.768 | 298.15 | 0.436 | 13.92 | -4.15 |
Y.Y.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 37 | 1,036 | 513 | -113.20022 | 17.712 | 298.15 | 0.772 | 10.155 | -3.028 |
F.G.W.S | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 62 | 35 | 438 | 345 | -102.38715 | 21.031 | 298.15 | 0.951 | 7.659 | -2.283 |
C.MeQ.Y.MeF | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCC(N)=O | 4 | 75 | 40 | 2,530 | 803 | -120.23359 | 30.614 | 298.15 | 1.013 | 11.791 | -3.515 |
I.P.N.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 29 | 854 | 272 | -91.70734 | 28.089 | 298.15 | 0.704 | 9.245 | -2.756 |
s.S.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O | 4 | 62 | 32 | 1,705 | 868 | -100.566 | 11.747 | 298.15 | 0.654 | 11.21 | -3.342 |
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 | 1,401 | 224 | -97.75239 | 43.609 | 298.15 | 0.655 | 11.011 | -3.283 |
N.MeC.G.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)NCC(=O)N1C | 4 | 57 | 28 | 1,260 | 151 | -89.54695 | 34.345 | 298.15 | 0.353 | 11.039 | -3.291 |
I.T.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 76 | 37 | 3,296 | 1,171 | -112.83708 | 9.484 | 298.15 | 0.759 | 13.769 | -4.105 |
Q.P.A.MeW | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 68 | 36 | 532 | 179 | -107.92962 | 55.555 | 298.15 | 0.559 | 7.404 | -2.207 |
Mei.V.F.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 72 | 35 | 2,603 | 548 | -107.52327 | 52.671 | 298.15 | 0.416 | 12.436 | -3.708 |
S.MeV.MeG.F | CC(C)[C@H]1C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 60 | 30 | 1,883 | 191 | -92.4192 | 17.046 | 298.15 | 0.432 | 13.282 | -3.96 |
F.F.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 44 | 2,466 | 980 | -125.88242 | 21.552 | 298.15 | 1.236 | 12.93 | -3.855 |
Y.I.G.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 68 | 36 | 1,880 | 795 | -108.23635 | 8.339 | 298.15 | 0.818 | 12.438 | -3.708 |
Q.N.C.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 37 | 524 | 521 | -112.34076 | 17.472 | 298.15 | 1.21 | 7.523 | -2.243 |
t.A.V.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 59 | 27 | 1,298 | 148 | -87.04366 | 49.187 | 298.15 | 0.35 | 11.595 | -3.457 |
I.A.A.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 59 | 28 | 2,792 | 409 | -89.4664 | 38.321 | 298.15 | 0.555 | 12.659 | -3.774 |
G.n.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC1=O | 4 | 56 | 31 | 591 | 292 | -96.66552 | 23.034 | 298.15 | 0.648 | 8.646 | -2.578 |
Mei.P.F.N | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 70 | 35 | 2,025 | 528 | -106.51207 | 27.483 | 298.15 | 0.568 | 11.844 | -3.531 |
W.C.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 35 | 650 | 645 | -106.74188 | 22.171 | 298.15 | 1.526 | 8.108 | -2.417 |
C.P.N.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 61 | 30 | 2,655 | 745 | -94.87335 | 27.755 | 298.15 | 0.799 | 11.363 | -3.388 |
Mel.A.MeN.C | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 60 | 29 | 3,672 | 542 | -92.71339 | 16.36 | 298.15 | 0.86 | 13.807 | -4.117 |
Q.Q.C.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 59 | 31 | 218 | 217 | -98.20892 | 50.185 | 298.15 | 1.009 | 4.75 | -1.416 |
T.W.T.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 35 | 1,643 | 524 | -107.48326 | 24.067 | 298.15 | 0.768 | 11.872 | -3.54 |
A.W.N.A | 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 | 58 | 32 | 899 | 435 | -96.26462 | 16.697 | 298.15 | 0.88 | 10.868 | -3.24 |
Y.T.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 33 | 1,243 | 385 | -104.6395 | 29.087 | 298.15 | 0.514 | 11.058 | -3.297 |
L.Mec.T.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 54 | 26 | 2,631 | 621 | -83.9503 | 11.612 | 298.15 | 0.579 | 13.334 | -3.976 |
I.T.N.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 29 | 1,120 | 432 | -93.61383 | 44.171 | 298.15 | 0.397 | 9.184 | -2.738 |
A.T.N.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 31 | 528 | 173 | -95.75585 | 34.229 | 298.15 | 0.536 | 9.668 | -2.882 |
W.MeL.w.MeY | CC(C)C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 94 | 50 | 6,724 | 2,805 | -144.0319 | 10.553 | 298.15 | 0.82 | 14.276 | -4.256 |
S.N.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 63 | 30 | 1,999 | 635 | -96.69596 | 31.571 | 298.15 | 0.553 | 11.783 | -3.513 |
A.S.T.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 24 | 727 | 250 | -78.51375 | 20.66 | 298.15 | 0.506 | 8.958 | -2.671 |
W.L.N.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 71 | 37 | 1,529 | 769 | -111.09402 | 20.635 | 298.15 | 0.983 | 10.791 | -3.217 |
C.I.W.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 2,324 | 1,335 | -104.67555 | 13.702 | 298.15 | 1.038 | 10.988 | -3.276 |
F.L.W.Y | CC(C)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 | 2,500 | 1,204 | -129.95967 | 21.79 | 298.15 | 0.795 | 11.827 | -3.526 |
N.V.Y.Q | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 36 | 1,109 | 609 | -111.76426 | 35.579 | 298.15 | 0.544 | 9.506 | -2.834 |
P.MeV.V.P | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 29 | 946 | 26 | -90.45476 | 30.776 | 298.15 | 0.345 | 12.018 | -3.583 |
Y.Meq.L.G | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 67 | 34 | 3,892 | 1,459 | -105.26631 | 28.56 | 298.15 | 0.725 | 12.429 | -3.706 |
G.F.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 36 | 635 | 356 | -105.55875 | 23.325 | 298.15 | 0.909 | 9.493 | -2.83 |
S.N.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 56 | 30 | 394 | 236 | -97.76378 | 29.965 | 298.15 | 0.612 | 6.63 | -1.977 |
N.s.C.C | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC1=O | 4 | 47 | 26 | 374 | 363 | -84.18928 | 42.192 | 298.15 | 1.245 | 5.888 | -1.756 |
MeW.p.a.Q | C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 36 | 1,816 | 758 | -107.91802 | 25.371 | 298.15 | 1.067 | 10.665 | -3.18 |
N.N.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 1,606 | 612 | -100.02964 | 23.258 | 298.15 | 0.487 | 10.371 | -3.092 |
L.MeS.MeF.Mef | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 79 | 39 | 4,248 | 728 | -116.8067 | 37.831 | 298.15 | 0.52 | 13.486 | -4.021 |
A.MeN.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 1,632 | 301 | -95.96396 | 42.784 | 298.15 | 0.396 | 11.047 | -3.294 |
c.W.Mev.W | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 78 | 42 | 3,861 | 1,829 | -121.98338 | 11.093 | 298.15 | 1.053 | 14.124 | -4.211 |
T.f.Q.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 75 | 41 | 754 | 473 | -121.55695 | 29.674 | 298.15 | 0.711 | 8.355 | -2.491 |
N.MeN.Y.F | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CC(N)=O | 4 | 72 | 40 | 583 | 239 | -120.31912 | 20.575 | 298.15 | 0.511 | 8.715 | -2.598 |
L.MeS.G.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)N(C)C1=O | 4 | 54 | 26 | 1,385 | 210 | -82.85931 | 19.276 | 298.15 | 0.564 | 11.01 | -3.283 |
P.q.c.a | C[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 27 | 301 | 142 | -85.37854 | 50.499 | 298.15 | 0.244 | 4.359 | -1.3 |
Q.L.Met.T | 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@H](C)O)N(C)C1=O | 4 | 67 | 32 | 3,218 | 1,235 | -103.93435 | 32.913 | 298.15 | 0.454 | 12.104 | -3.609 |
P.A.W.MeQ | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 1,764 | 696 | -107.92611 | 7.662 | 298.15 | 0.916 | 12.541 | -3.739 |
T.Q.C.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 49 | 26 | 325 | 169 | -84.11462 | 67.168 | 298.15 | 0.478 | 4.574 | -1.364 |
f.Mei.T.Mev | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 75 | 35 | 5,656 | 1,036 | -108.25608 | 36.703 | 298.15 | 0.576 | 14.076 | -4.197 |
Meq.N.A.Q | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 32 | 1,001 | 380 | -102.46144 | 24.063 | 298.15 | 0.556 | 9.059 | -2.701 |
Q.L.V.s | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 30 | 2,428 | 857 | -96.70343 | 43.076 | 298.15 | 0.471 | 10.939 | -3.262 |
C.F.S.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 62 | 34 | 547 | 304 | -101.0581 | 33.929 | 298.15 | 0.878 | 7.842 | -2.338 |
A.Mel.Mel.Y | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1C | 4 | 75 | 35 | 4,699 | 392 | -108.27594 | 31.573 | 298.15 | 0.8 | 14.266 | -4.254 |
C.C.A.N | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 46 | 25 | 1,230 | 709 | -80.12447 | 16.418 | 298.15 | 1.035 | 9.242 | -2.755 |
S.Y.P.P | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1CO | 4 | 60 | 32 | 610 | 382 | -97.64919 | 9.027 | 298.15 | 0.729 | 8.598 | -2.564 |
l.P.Mec.Q | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 31 | 3,166 | 1,257 | -98.04114 | 27.781 | 298.15 | 0.532 | 10.372 | -3.092 |
Mey.MeS.V.MeA | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 67 | 33 | 2,775 | 211 | -102.83184 | 20.061 | 298.15 | 0.484 | 13.893 | -4.142 |
T.S.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 1,357 | 332 | -92.0037 | 26.819 | 298.15 | 0.626 | 11.465 | -3.418 |
G.N.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 55 | 30 | 190 | 190 | -96.12758 | 36.594 | 298.15 | 0.876 | 4.933 | -1.471 |
I.A.F.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 65 | 31 | 1,605 | 200 | -94.69699 | 46.65 | 298.15 | 0.289 | 12.913 | -3.85 |
s.G.Mel.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)NCC(=O)N1C | 4 | 62 | 28 | 4,100 | 420 | -90.19838 | 17.004 | 298.15 | 0.476 | 14.54 | -4.335 |
W.W.A.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 65 | 37 | 676 | 511 | -106.06699 | 5.926 | 298.15 | 0.801 | 10.483 | -3.125 |
w.F.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 42 | 927 | 785 | -123.98477 | 11.116 | 298.15 | 0.957 | 8.95 | -2.668 |
L.Mew.W.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 92 | 46 | 8,841 | 3,559 | -134.56865 | 11.672 | 298.15 | 0.83 | 15.846 | -4.724 |
i.S.L.G | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 26 | 1,341 | 302 | -83.8689 | 21.839 | 298.15 | 0.526 | 11.668 | -3.479 |
Q.F.C.I | CC[C@H](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 | 3,626 | 1,539 | -104.43405 | 17.346 | 298.15 | 0.946 | 12.159 | -3.625 |
Meq.A.G.S | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 48 | 25 | 880 | 236 | -80.86307 | 58.925 | 298.15 | 0.894 | 8.413 | -2.508 |
V.S.Y.y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 37 | 1,476 | 494 | -112.30564 | 25.693 | 298.15 | 0.784 | 11.172 | -3.331 |
l.W.MeW.l | CC(C)C[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 89 | 45 | 8,776 | 4,083 | -131.40144 | 8.628 | 298.15 | 0.944 | 15.759 | -4.699 |
S.P.q.p | NC(=O)CC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C1=O | 4 | 56 | 29 | 256 | 253 | -91.52201 | 24.486 | 298.15 | 1.133 | 6.594 | -1.966 |
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