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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
G.MeG.MeW.MeW | CN1CC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC1=O | 4 | 71 | 39 | 1,145 | 307 | -112.40488 | 14.255 | 298.15 | 0.601 | 12.431 | -3.706 |
P.a.MeY.C | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 59 | 31 | 1,041 | 243 | -94.6776 | 38.813 | 298.15 | 0.731 | 9.959 | -2.969 |
N.A.MeW.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 65 | 36 | 831 | 425 | -109.0923 | 48.074 | 298.15 | 0.667 | 8.054 | -2.401 |
P.Y.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 32 | 1,857 | 689 | -97.84251 | 13.433 | 298.15 | 1.077 | 11.961 | -3.566 |
F.Mew.C.Men | CN1C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CC(N)=O | 4 | 75 | 41 | 3,429 | 1,254 | -120.73205 | 6.877 | 298.15 | 0.914 | 14.12 | -4.21 |
G.Mey.w.P | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 69 | 38 | 773 | 426 | -110.8916 | 10.435 | 298.15 | 0.823 | 10.807 | -3.222 |
S.Q.P.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 29 | 213 | 204 | -91.51446 | 4.876 | 298.15 | 0.725 | 8.434 | -2.514 |
G.Mef.N.P | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 58 | 31 | 340 | 111 | -93.84943 | 37.033 | 298.15 | 0.836 | 8.335 | -2.485 |
P.C.Mei.l | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 4 | 66 | 30 | 3,752 | 1,231 | -94.70783 | 12.126 | 298.15 | 0.677 | 13.502 | -4.026 |
G.l.N.l | CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 28 | 2,604 | 560 | -89.47081 | 10.212 | 298.15 | 0.751 | 13.8 | -4.115 |
V.Q.Mel.Y | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 76 | 37 | 2,613 | 977 | -114.77145 | 17.001 | 298.15 | 0.66 | 12.795 | -3.815 |
S.T.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 47 | 25 | 816 | 458 | -82.57515 | 13.326 | 298.15 | 0.741 | 8.67 | -2.585 |
P.L.F.F | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 37 | 1,794 | 423 | -108.57259 | 12.398 | 298.15 | 0.622 | 13.111 | -3.909 |
MeG.A.MeG.Q | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C1=O | 4 | 47 | 24 | 327 | 29 | -76.80635 | 98.127 | 298.15 | 0.057 | 6.778 | -2.021 |
W.N.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 1,152 | 816 | -109.01075 | 20.98 | 298.15 | 0.687 | 9.768 | -2.912 |
c.I.G.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 56 | 26 | 2,468 | 625 | -83.05491 | 13.324 | 298.15 | 0.875 | 13.554 | -4.041 |
T.L.Y.MeC | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 34 | 4,318 | 1,594 | -106.08273 | 6.494 | 298.15 | 0.765 | 14.389 | -4.29 |
MeG.A.Met.N | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 51 | 26 | 1,103 | 52 | -84.03504 | 57.834 | 298.15 | 0.41 | 10.929 | -3.259 |
C.T.L.MeY | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 68 | 34 | 3,313 | 1,039 | -106.08419 | 16.473 | 298.15 | 0.651 | 13.96 | -4.162 |
W.I.MeT.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 79 | 38 | 5,144 | 2,310 | -116.00279 | 10.591 | 298.15 | 0.504 | 14.134 | -4.214 |
T.T.L.C | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 28 | 1,976 | 567 | -91.18512 | 14.45 | 298.15 | 0.611 | 12.579 | -3.75 |
T.A.P.MeY | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 32 | 1,509 | 229 | -98.66455 | 8.055 | 298.15 | 0.703 | 13.096 | -3.905 |
s.Mey.N.Mef | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 4 | 72 | 39 | 2,095 | 605 | -117.88375 | 31.815 | 298.15 | 0.373 | 10.281 | -3.065 |
F.MeT.T.P | 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]2CCCN2C1=O | 4 | 65 | 33 | 1,849 | 409 | -101.81574 | 15.103 | 298.15 | 0.4 | 12.312 | -3.671 |
Men.Q.i.Men | CC[C@@H](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)N(C)C1=O | 4 | 70 | 35 | 1,349 | 331 | -111.96038 | 35.27 | 298.15 | 0.352 | 10.476 | -3.123 |
y.G.V.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 51 | 27 | 329 | 86 | -82.93575 | 47.643 | 298.15 | 0.281 | 8.357 | -2.492 |
G.I.Y.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 31 | 1,850 | 415 | -95.60588 | 22.743 | 298.15 | 0.471 | 12.861 | -3.835 |
Q.Mev.MeC.MeN | CC(C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 33 | 2,849 | 436 | -105.54118 | 35.276 | 298.15 | 0.562 | 11.917 | -3.553 |
W.Y.L.a | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O | 4 | 74 | 39 | 3,136 | 1,323 | -115.07324 | 8.411 | 298.15 | 0.715 | 13.788 | -4.111 |
F.G.w.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 37 | 1,273 | 554 | -107.82366 | 11.155 | 298.15 | 0.693 | 11.921 | -3.554 |
N.A.MeF.T | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 61 | 32 | 1,769 | 410 | -98.92005 | 36.655 | 298.15 | 0.523 | 10.801 | -3.22 |
C.MeS.MeS.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 61 | 29 | 3,392 | 880 | -94.34104 | 32.644 | 298.15 | 0.581 | 12.963 | -3.865 |
A.T.Y.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 32 | 833 | 203 | -99.83754 | 36.958 | 298.15 | 0.627 | 8.651 | -2.579 |
F.G.P.G | O=C1CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)N1 | 4 | 48 | 26 | 47 | 31 | -77.85048 | 34.064 | 298.15 | 0.483 | 5.135 | -1.531 |
S.S.F.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 62 | 34 | 384 | 214 | -101.87363 | 28.497 | 298.15 | 0.754 | 7.775 | -2.318 |
F.A.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 30 | 976 | 276 | -92.42426 | 33.499 | 298.15 | 0.462 | 10.994 | -3.278 |
MeW.y.F.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 89 | 50 | 2,921 | 1,552 | -142.58873 | 7.719 | 298.15 | 0.957 | 12.419 | -3.703 |
L.MeI.y.MeS | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 76 | 36 | 6,308 | 2,334 | -112.32973 | 20.629 | 298.15 | 0.693 | 14.637 | -4.364 |
C.Y.P.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 67 | 37 | 1,346 | 902 | -110.47458 | 6.531 | 298.15 | 1.154 | 10.668 | -3.181 |
C.N.G.S | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 43 | 24 | 281 | 268 | -77.77318 | 16.666 | 298.15 | 0.744 | 6.054 | -1.805 |
Mel.Q.t.V | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 69 | 32 | 4,481 | 1,297 | -103.04073 | 28.685 | 298.15 | 0.375 | 12.761 | -3.805 |
Met.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)N(C)C1=O | 4 | 74 | 37 | 3,919 | 1,911 | -115.66729 | 11.132 | 298.15 | 0.656 | 12.786 | -3.812 |
V.MeS.Mef.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 64 | 32 | 2,051 | 215 | -99.65572 | 37.852 | 298.15 | 0.498 | 11.826 | -3.526 |
T.MeG.Meq.n | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CN(C)C1=O | 4 | 58 | 30 | 2,161 | 383 | -96.86872 | 11.666 | 298.15 | 0.856 | 11.9 | -3.548 |
P.Y.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 65 | 33 | 2,289 | 913 | -101.01144 | 11.596 | 298.15 | 1.032 | 12.311 | -3.67 |
Y.C.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 4 | 61 | 31 | 2,369 | 829 | -95.68589 | 11.668 | 298.15 | 0.544 | 13.022 | -3.882 |
W.MeQ.q.C | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 4 | 72 | 39 | 1,382 | 975 | -118.6779 | 25.286 | 298.15 | 1.079 | 8.529 | -2.543 |
W.MeN.MeA.C | C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 65 | 35 | 1,641 | 481 | -105.8495 | 37.355 | 298.15 | 0.596 | 10.568 | -3.151 |
C.F.Mev.F | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 70 | 36 | 2,879 | 762 | -106.49406 | 13.919 | 298.15 | 0.473 | 13.727 | -4.093 |
F.Q.Q.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 43 | 893 | 760 | -127.15138 | 8.119 | 298.15 | 1.109 | 10.082 | -3.006 |
S.A.Q.N | 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 | 52 | 28 | 466 | 293 | -90.52711 | 25.762 | 298.15 | 0.645 | 7.041 | -2.099 |
L.L.T.l | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 31 | 5,346 | 1,443 | -99.71137 | 20.823 | 298.15 | 0.644 | 15.058 | -4.489 |
Q.Y.V.Mey | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 78 | 41 | 3,131 | 1,338 | -124.23432 | 16.459 | 298.15 | 0.562 | 12.344 | -3.68 |
Y.Y.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 85 | 46 | 2,962 | 1,608 | -134.03604 | 5.274 | 298.15 | 1.004 | 13.768 | -4.105 |
Q.y.y.f | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 44 | 2,343 | 1,463 | -129.6228 | 6.108 | 298.15 | 1.029 | 12.198 | -3.637 |
q.MeV.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 74 | 33 | 4,703 | 1,228 | -105.30271 | 31.934 | 298.15 | 0.403 | 13.286 | -3.961 |
G.Mel.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)CNC1=O | 4 | 62 | 28 | 3,167 | 649 | -88.29332 | 9.567 | 298.15 | 0.579 | 13.93 | -4.153 |
Mev.q.W.Y | CC(C)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 81 | 43 | 3,625 | 1,365 | -127.89952 | 20.676 | 298.15 | 0.979 | 13.025 | -3.883 |
F.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](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 1,741 | 477 | -116.99177 | 31.608 | 298.15 | 0.588 | 10.103 | -3.012 |
c.MeF.MeT.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 70 | 34 | 3,773 | 738 | -105.17388 | 20.29 | 298.15 | 0.535 | 14.125 | -4.211 |
F.S.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 1,715 | 1,004 | -115.05596 | 14.46 | 298.15 | 0.884 | 11.741 | -3.501 |
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 | 299 | 198 | -101.43328 | 49.082 | 298.15 | 0.62 | 4.866 | -1.451 |
S.G.MeF.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 55 | 29 | 300 | 57 | -90.15456 | 53.423 | 298.15 | 0.356 | 8.182 | -2.439 |
S.Mef.F.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 65 | 35 | 1,515 | 612 | -105.03937 | 19.291 | 298.15 | 0.703 | 10.39 | -3.098 |
V.Q.MeA.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 36 | 1,107 | 367 | -108.93669 | 69.374 | 298.15 | 0.376 | 9.829 | -2.931 |
G.Mes.V.F | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 707 | 127 | -89.25468 | 67.862 | 298.15 | 0.29 | 9.47 | -2.823 |
F.y.MeY.W | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 89 | 50 | 2,331 | 974 | -142.58963 | 9.768 | 298.15 | 0.998 | 12.329 | -3.676 |
Mes.A.MeA.V | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 53 | 25 | 1,328 | 26 | -80.70449 | 91.085 | 298.15 | 0.177 | 11.708 | -3.491 |
w.MeC.Mei.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 81 | 42 | 5,256 | 2,057 | -124.64577 | 6.613 | 298.15 | 0.693 | 14.99 | -4.469 |
W.Meq.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 45 | 2,278 | 1,458 | -132.46398 | 18.895 | 298.15 | 0.775 | 10.039 | -2.993 |
P.MeV.c.MeA | CC(C)[C@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 57 | 27 | 2,176 | 105 | -85.21128 | 23.088 | 298.15 | 0.616 | 13.072 | -3.898 |
t.G.t.N | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 26 | 739 | 239 | -84.9347 | 42.665 | 298.15 | 0.857 | 8.928 | -2.662 |
Y.V.S.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 36 | 1,207 | 481 | -108.22377 | 14.643 | 298.15 | 0.453 | 11.182 | -3.334 |
V.s.A.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](CO)NC1=O | 4 | 51 | 25 | 490 | 90 | -79.69668 | 52.508 | 298.15 | 0.467 | 8.981 | -2.678 |
P.T.N.S | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 53 | 28 | 321 | 177 | -90.25746 | 22.696 | 298.15 | 0.718 | 7.533 | -2.246 |
T.P.Y.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 32 | 1,192 | 635 | -98.74017 | 18.081 | 298.15 | 1.185 | 10.125 | -3.019 |
y.N.MeW.F | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 46 | 2,023 | 847 | -133.28794 | 13.656 | 298.15 | 0.776 | 11.491 | -3.426 |
Mef.Q.S.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 68 | 36 | 919 | 457 | -111.75161 | 34.325 | 298.15 | 0.65 | 7.863 | -2.344 |
V.P.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 57 | 27 | 1,303 | 286 | -86.02985 | 44.111 | 298.15 | 0.581 | 10.886 | -3.246 |
f.C.N.S | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 31 | 931 | 700 | -95.8295 | 8.596 | 298.15 | 0.981 | 9.541 | -2.845 |
I.Mey.Q.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 74 | 37 | 3,776 | 1,236 | -113.75711 | 17.149 | 298.15 | 0.718 | 13.019 | -3.882 |
W.I.C.T | 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](CS)NC1=O | 4 | 68 | 35 | 2,854 | 1,326 | -106.58252 | 8.745 | 298.15 | 0.858 | 13.56 | -4.043 |
N.Mew.Mew.Y | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 89 | 50 | 1,545 | 845 | -144.19522 | 31.831 | 298.15 | 0.835 | 10.813 | -3.224 |
L.L.Y.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 36 | 6,210 | 2,410 | -111.59928 | 3.239 | 298.15 | 0.795 | 15.523 | -4.628 |
F.Y.q.W | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 46 | 2,435 | 1,773 | -133.28868 | 8.444 | 298.15 | 1.081 | 11.283 | -3.364 |
Q.C.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 35 | 413 | 312 | -107.76872 | 36.392 | 298.15 | 0.844 | 6.212 | -1.852 |
Met.L.A.MeW | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC1=O | 4 | 73 | 36 | 4,031 | 605 | -109.67122 | 16.626 | 298.15 | 0.401 | 14.994 | -4.47 |
F.Meq.s.S | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(N)=O | 4 | 62 | 33 | 972 | 500 | -102.97983 | 27.411 | 298.15 | 0.66 | 8.342 | -2.487 |
W.F.MeS.Y | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO | 4 | 79 | 44 | 2,412 | 1,347 | -127.68491 | 5.332 | 298.15 | 0.738 | 12.653 | -3.772 |
MeL.T.Q.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 75 | 34 | 3,518 | 1,144 | -109.3642 | 49.493 | 298.15 | 0.306 | 12.538 | -3.738 |
MeS.I.q.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 64 | 31 | 2,050 | 753 | -100.76608 | 48.32 | 298.15 | 0.447 | 10.306 | -3.073 |
I.A.s.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 51 | 25 | 695 | 164 | -81.60127 | 53.872 | 298.15 | 0.445 | 9.194 | -2.741 |
p.p.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 4 | 58 | 29 | 365 | 66 | -90.61843 | 55.958 | 298.15 | 0.574 | 7.444 | -2.219 |
N.A.V.Mey | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 64 | 33 | 2,706 | 472 | -102.10046 | 25.629 | 298.15 | 0.317 | 12.579 | -3.75 |
S.Mey.S.MeG | CN1CC(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C1=O | 4 | 56 | 30 | 1,017 | 193 | -94.23087 | 39.32 | 298.15 | 0.441 | 9.039 | -2.695 |
f.Q.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 1,386 | 361 | -98.02818 | 50.232 | 298.15 | 0.648 | 10.228 | -3.049 |
N.G.C.Mes | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CO | 4 | 46 | 25 | 795 | 461 | -80.93881 | 10.03 | 298.15 | 0.868 | 9.663 | -2.881 |
L.Q.MeG.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 29 | 952 | 136 | -93.54006 | 45.965 | 298.15 | 0.286 | 9.967 | -2.972 |
n.Y.C.F | NC(=O)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 37 | 1,699 | 1,092 | -110.73325 | 3.54 | 298.15 | 1.055 | 12.355 | -3.684 |
Mes.P.T.w | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 35 | 1,673 | 810 | -106.38563 | 22.443 | 298.15 | 0.996 | 10.669 | -3.181 |
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