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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
P.P.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 29 | 2,033 | 301 | -91.35279 | 18.383 | 298.15 | 0.956 | 12.068 | -3.598 |
Q.a.Q.N | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 31 | 382 | 194 | -99.29934 | 73.753 | 298.15 | 0.602 | 4.806 | -1.433 |
C.a.Q.Q | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 29 | 693 | 377 | -92.88211 | 16.386 | 298.15 | 0.746 | 8.277 | -2.468 |
T.Men.MeA.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 61 | 31 | 1,638 | 258 | -100.02912 | 69.211 | 298.15 | 0.31 | 10.208 | -3.043 |
G.MeS.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C(=O)CNC1=O | 4 | 56 | 26 | 1,910 | 303 | -83.86642 | 33.643 | 298.15 | 0.365 | 12.089 | -3.604 |
Mef.L.p.Mec | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 70 | 34 | 3,375 | 447 | -103.26408 | 17.181 | 298.15 | 0.543 | 13.446 | -4.009 |
q.P.MeV.MeI | CC[C@H](C)[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 4 | 72 | 33 | 2,268 | 198 | -104.28947 | 44.602 | 298.15 | 0.305 | 13.121 | -3.912 |
Mec.A.w.S | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 1,882 | 859 | -97.07953 | 11.643 | 298.15 | 1.043 | 12.13 | -3.617 |
I.A.G.n | 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 | 944 | 158 | -79.96654 | 33.859 | 298.15 | 0.618 | 10.452 | -3.116 |
L.N.V.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 29 | 1,993 | 688 | -93.53154 | 23.976 | 298.15 | 0.535 | 11.376 | -3.392 |
MeY.C.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 33 | 2,295 | 744 | -103.81589 | 18.144 | 298.15 | 0.54 | 11.889 | -3.545 |
C.W.W.n | NC(=O)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 73 | 42 | 1,256 | 1,237 | -122.14378 | 10.322 | 298.15 | 1.529 | 9.636 | -2.873 |
G.G.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 4 | 53 | 27 | 378 | 100 | -82.02356 | 29.931 | 298.15 | 0.333 | 9.251 | -2.758 |
MeS.Mei.T.Mew | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 77 | 38 | 4,431 | 1,135 | -116.89591 | 38.922 | 298.15 | 0.495 | 13.503 | -4.026 |
q.C.Mes.Mev | CC(C)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 61 | 30 | 1,455 | 342 | -96.77795 | 84.806 | 298.15 | 0.274 | 8.851 | -2.639 |
F.P.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 34 | 305 | 215 | -102.33973 | 18.934 | 298.15 | 0.734 | 7.145 | -2.13 |
MeV.N.MeV.Q | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 69 | 33 | 1,806 | 62 | -105.46747 | 95.199 | 298.15 | 0.111 | 11.391 | -3.396 |
P.A.MeW.c | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 62 | 33 | 1,165 | 455 | -98.34191 | 10.013 | 298.15 | 0.695 | 11.262 | -3.358 |
MeL.A.MeL.S | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 65 | 29 | 4,283 | 373 | -93.3682 | 55.382 | 298.15 | 0.456 | 14.001 | -4.174 |
MeS.C.T.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 53 | 27 | 1,149 | 269 | -88.90823 | 31.955 | 298.15 | 0.638 | 10.718 | -3.196 |
W.W.Y.P | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 83 | 47 | 1,653 | 1,334 | -133.52579 | 4.666 | 298.15 | 1.206 | 11.508 | -3.431 |
T.L.P.V | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 29 | 1,628 | 218 | -92.36648 | 46.586 | 298.15 | 0.528 | 11.546 | -3.443 |
Mes.C.MeI.G | CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 54 | 26 | 2,864 | 462 | -83.94257 | 11.356 | 298.15 | 0.605 | 13.107 | -3.908 |
I.Mey.W.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 78 | 41 | 4,293 | 1,954 | -121.48498 | 6.199 | 298.15 | 0.792 | 13.415 | -4 |
L.V.MeL.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 29 | 4,093 | 417 | -92.47589 | 22.761 | 298.15 | 0.414 | 14.212 | -4.237 |
Y.Meq.S.l | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 36 | 2,625 | 1,234 | -112.49995 | 24.517 | 298.15 | 0.509 | 11.493 | -3.427 |
S.C.MeI.MeS | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 58 | 28 | 2,384 | 755 | -91.17018 | 21.353 | 298.15 | 0.773 | 12.202 | -3.638 |
MeL.I.MeF.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 86 | 38 | 10,200 | 1,725 | -116.85343 | 13.317 | 298.15 | 0.553 | 15.928 | -4.749 |
T.I.P.V | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 29 | 1,668 | 222 | -92.36427 | 23.094 | 298.15 | 0.52 | 12.459 | -3.715 |
I.W.Y.C | CC[C@H](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 | 75 | 40 | 2,121 | 1,180 | -118.31508 | 21.985 | 298.15 | 0.834 | 11.313 | -3.373 |
Y.G.T.C | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 29 | 1,029 | 486 | -90.24749 | 8.128 | 298.15 | 0.862 | 10.63 | -3.169 |
P.T.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 27 | 800 | 72 | -86.03641 | 36.338 | 298.15 | 0.432 | 10.836 | -3.231 |
F.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)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 38 | 1,377 | 743 | -114.72117 | 29.406 | 298.15 | 0.988 | 10.105 | -3.013 |
P.A.T.MeT | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 27 | 1,104 | 84 | -86.93212 | 39.696 | 298.15 | 0.514 | 10.876 | -3.243 |
Y.I.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 34 | 3,839 | 979 | -105.18344 | 11.46 | 298.15 | 0.867 | 14.742 | -4.395 |
G.P.t.N | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 26 | 295 | 129 | -83.02604 | 23.509 | 298.15 | 0.864 | 7.954 | -2.371 |
Mef.MeA.P.a | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 60 | 30 | 988 | 59 | -90.52122 | 59.545 | 298.15 | 0.455 | 11.977 | -3.571 |
Met.A.L.C | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 57 | 27 | 3,336 | 784 | -87.11701 | 12.038 | 298.15 | 0.616 | 14.3 | -4.263 |
V.Q.C.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 30 | 571 | 240 | -96.04612 | 77.42 | 298.15 | 0.403 | 6.225 | -1.856 |
Mes.I.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 54 | 26 | 1,572 | 350 | -84.7668 | 34.711 | 298.15 | 0.477 | 11.428 | -3.407 |
MeS.C.MeS.P | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]1CO | 4 | 53 | 27 | 1,225 | 330 | -87.00509 | 14.539 | 298.15 | 0.724 | 10.625 | -3.168 |
W.N.A.Y | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 39 | 1,175 | 770 | -115.23077 | 34.406 | 298.15 | 1.016 | 9.085 | -2.709 |
c.MeN.N.N | CN1C(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 4 | 56 | 31 | 692 | 395 | -99.36928 | 27.78 | 298.15 | 1.07 | 8.314 | -2.479 |
T.S.V.T | CC(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 | 55 | 27 | 776 | 174 | -88.83797 | 50.181 | 298.15 | 0.43 | 10.084 | -3.007 |
Meq.Mew.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 75 | 39 | 3,060 | 857 | -120.2331 | 35.925 | 298.15 | 0.41 | 10.733 | -3.2 |
L.MeQ.V.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 69 | 32 | 3,183 | 796 | -101.12799 | 48.058 | 298.15 | 0.536 | 11.978 | -3.571 |
I.G.P.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 56 | 26 | 885 | 91 | -81.96413 | 31.122 | 298.15 | 0.349 | 11.335 | -3.38 |
Mev.Mev.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 31 | 2,939 | 113 | -97.80135 | 48.909 | 298.15 | 0.417 | 13.559 | -4.043 |
q.P.Met.A | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 58 | 29 | 1,539 | 323 | -92.52614 | 25.859 | 298.15 | 0.465 | 10.793 | -3.218 |
I.A.MeT.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC1=O | 4 | 63 | 29 | 1,821 | 113 | -94.27006 | 17.443 | 298.15 | 0.211 | 13.716 | -4.089 |
N.Mef.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 33 | 1,108 | 347 | -102.98519 | 46.836 | 298.15 | 0.524 | 9.006 | -2.685 |
Mef.MeG.W.C | CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2ccccc2)C1=O | 4 | 68 | 37 | 1,234 | 302 | -107.90742 | 44.153 | 298.15 | 0.725 | 9.678 | -2.886 |
Q.F.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 75 | 36 | 2,990 | 1,334 | -110.69009 | 58.792 | 298.15 | 0.498 | 11.724 | -3.496 |
Mew.MeS.C.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 74 | 37 | 3,464 | 1,277 | -112.90394 | 18.696 | 298.15 | 0.531 | 12.827 | -3.825 |
L.MeI.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 74 | 33 | 6,199 | 1,662 | -105.29758 | 34.571 | 298.15 | 0.475 | 13.748 | -4.099 |
Men.L.P.Y | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 36 | 3,933 | 1,112 | -110.59093 | 14.361 | 298.15 | 0.759 | 13.143 | -3.919 |
Meq.G.Mel.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)NCC(=O)N1C | 4 | 71 | 32 | 4,429 | 358 | -102.13016 | 36.627 | 298.15 | 0.437 | 13.959 | -4.162 |
W.f.MeQ.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 43 | 3,881 | 2,052 | -126.98927 | 38.399 | 298.15 | 0.57 | 11.498 | -3.428 |
C.a.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 1,402 | 287 | -83.95553 | 16.168 | 298.15 | 0.53 | 11.868 | -3.539 |
N.f.V.MeA | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 4 | 63 | 32 | 1,729 | 163 | -98.0262 | 39.937 | 298.15 | 0.494 | 12.222 | -3.644 |
L.Y.Meq.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 38 | 4,089 | 2,209 | -117.93419 | 33.226 | 298.15 | 0.55 | 12.441 | -3.709 |
P.MeS.P.G | CN1C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CO | 4 | 49 | 25 | 67 | 23 | -78.68997 | 23.936 | 298.15 | 0.349 | 6.193 | -1.847 |
A.A.S.N | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 45 | 24 | 98 | 15 | -77.70266 | 58.167 | 298.15 | 0.103 | 5.787 | -1.725 |
F.N.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 2,699 | 1,355 | -116.98753 | 23.427 | 298.15 | 0.976 | 12.103 | -3.608 |
V.F.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 34 | 1,945 | 467 | -104.35986 | 40.91 | 298.15 | 0.504 | 12.239 | -3.649 |
F.F.L.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 81 | 39 | 5,160 | 1,333 | -115.91505 | 24.796 | 298.15 | 0.546 | 14.599 | -4.353 |
S.MeW.P.Y | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 73 | 40 | 1,699 | 903 | -118.11885 | 6.913 | 298.15 | 1.035 | 11.529 | -3.437 |
T.MeL.Q.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 75 | 34 | 5,200 | 817 | -109.36773 | 45.59 | 298.15 | 0.307 | 13.238 | -3.947 |
N.A.Y.G | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 29 | 461 | 208 | -89.43121 | 18.609 | 298.15 | 0.861 | 9.787 | -2.918 |
MeF.l.Y.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 82 | 40 | 6,903 | 1,918 | -119.9968 | 6.24 | 298.15 | 0.839 | 16.162 | -4.819 |
I.P.V.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 30 | 3,960 | 1,098 | -94.63089 | 27.498 | 298.15 | 0.641 | 13.422 | -4.002 |
s.Met.P.P | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N1C | 4 | 56 | 28 | 843 | 174 | -89.07986 | 2.611 | 298.15 | 0.504 | 11.117 | -3.315 |
MeI.c.N.MeW | CC[C@H](C)[C@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 74 | 38 | 2,561 | 756 | -115.33654 | 63.367 | 298.15 | 0.533 | 11.042 | -3.292 |
V.L.A.G | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 52 | 24 | 1,062 | 44 | -76.64319 | 22.676 | 298.15 | 0.379 | 12.028 | -3.586 |
W.Mec.Y.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 78 | 41 | 4,095 | 1,132 | -121.48489 | 12.811 | 298.15 | 0.794 | 14.902 | -4.443 |
C.S.F.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 62 | 34 | 888 | 538 | -101.05616 | 7.899 | 298.15 | 0.655 | 9.99 | -2.979 |
MeW.MeW.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 81 | 43 | 3,976 | 1,173 | -125.14669 | 29.139 | 298.15 | 0.808 | 13.183 | -3.931 |
i.Q.V.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 2,144 | 494 | -97.95788 | 45.067 | 298.15 | 0.527 | 11.197 | -3.338 |
L.T.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@@H](C)O)NC1=O | 4 | 73 | 36 | 2,440 | 769 | -109.67442 | 20.92 | 298.15 | 0.591 | 12.733 | -3.796 |
G.Y.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 1,002 | 285 | -104.15919 | 20.777 | 298.15 | 0.484 | 11.681 | -3.483 |
S.Men.Y.W | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CC(N)=O | 4 | 73 | 41 | 1,874 | 1,234 | -122.45856 | 10.196 | 298.15 | 1.115 | 10.458 | -3.118 |
P.MeS.S.W | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]1CO | 4 | 63 | 34 | 1,070 | 615 | -103.22374 | 13.717 | 298.15 | 0.904 | 9.159 | -2.731 |
F.I.MeV.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 69 | 33 | 3,847 | 845 | -101.10637 | 18.328 | 298.15 | 0.402 | 13.21 | -3.939 |
L.Met.i.F | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 35 | 7,828 | 1,295 | -108.26256 | 27.074 | 298.15 | 0.631 | 14.684 | -4.378 |
Q.F.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 32 | 779 | 301 | -98.92415 | 76.875 | 298.15 | 0.419 | 7.55 | -2.251 |
f.G.S.W | O=C1CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N1 | 4 | 62 | 35 | 338 | 269 | -102.38758 | 16.617 | 298.15 | 0.77 | 7.523 | -2.243 |
W.t.G.Q | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 62 | 34 | 835 | 639 | -103.49664 | 17.817 | 298.15 | 0.865 | 8.509 | -2.537 |
I.V.f.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 79 | 40 | 2,371 | 811 | -117.32973 | 29.535 | 298.15 | 0.508 | 12.896 | -3.845 |
MeT.C.n.G | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N1C | 4 | 49 | 26 | 1,105 | 331 | -84.10933 | 8.143 | 298.15 | 0.539 | 10.921 | -3.256 |
MeL.Mei.MeC.P | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 4 | 72 | 32 | 4,453 | 446 | -101.04138 | 31.984 | 298.15 | 0.576 | 14.061 | -4.192 |
MeF.S.P.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 72 | 39 | 1,023 | 487 | -114.0477 | 15.836 | 298.15 | 0.863 | 10.113 | -3.015 |
T.I.t.A | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 57 | 27 | 1,527 | 182 | -87.94445 | 36.228 | 298.15 | 0.48 | 12.114 | -3.612 |
S.F.q.W | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 40 | 1,141 | 919 | -118.38638 | 12.106 | 298.15 | 1.068 | 9.152 | -2.729 |
G.Mes.P.G | CN1C(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]1CO | 4 | 42 | 22 | 188 | 77 | -70.18749 | 35.925 | 298.15 | 0.615 | 6.278 | -1.872 |
C.Met.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 64 | 31 | 3,150 | 1,425 | -99.94687 | 19.078 | 298.15 | 0.629 | 12.517 | -3.732 |
Q.l.F.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 78 | 37 | 6,929 | 2,790 | -113.86103 | 37.095 | 298.15 | 0.75 | 13.374 | -3.988 |
MeT.MeT.i.F | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 35 | 2,802 | 440 | -109.1563 | 34.17 | 298.15 | 0.361 | 13.395 | -3.994 |
Mel.f.C.P | CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 67 | 33 | 2,614 | 477 | -100.10633 | 21.597 | 298.15 | 0.908 | 13.313 | -3.969 |
MeI.T.F.P | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 70 | 34 | 1,898 | 224 | -104.08357 | 19.573 | 298.15 | 0.474 | 13.146 | -3.92 |
N.y.n.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 36 | 993 | 449 | -111.76708 | 16.142 | 298.15 | 0.475 | 9.977 | -2.975 |
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