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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mew.T.F.MeQ | 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](Cc2ccccc2)NC1=O | 4 | 81 | 43 | 2,194 | 629 | -127.88983 | 34.26 | 298.15 | 0.916 | 11.425 | -3.406 |
I.L.P.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 74 | 32 | 4,371 | 823 | -100.96275 | 20.246 | 298.15 | 0.601 | 14.406 | -4.295 |
C.L.G.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1C | 4 | 59 | 27 | 3,274 | 803 | -86.21343 | 15.107 | 298.15 | 0.592 | 14.025 | -4.181 |
C.I.T.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 27 | 2,049 | 679 | -88.01232 | 18.36 | 298.15 | 0.642 | 11.557 | -3.446 |
a.Y.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 4 | 61 | 31 | 1,395 | 413 | -96.50582 | 18.57 | 298.15 | 0.535 | 12.212 | -3.641 |
Q.N.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 32 | 334 | 222 | -103.36122 | 30.954 | 298.15 | 0.683 | 6.801 | -2.028 |
W.P.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 39 | 1,598 | 903 | -114.05045 | 13.965 | 298.15 | 1.099 | 11.148 | -3.324 |
A.N.Meq.l | CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 63 | 31 | 2,294 | 575 | -99.13117 | 44.08 | 298.15 | 0.438 | 10.904 | -3.251 |
G.W.Mei.W | CC[C@@H](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 | 77 | 41 | 2,768 | 1,249 | -118.73234 | 10.452 | 298.15 | 0.875 | 13.729 | -4.093 |
C.C.L.MeW | CC(C)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 | 68 | 35 | 4,439 | 2,351 | -105.75905 | 2.751 | 298.15 | 0.776 | 14.673 | -4.375 |
C.Y.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 889 | 379 | -105.35187 | 27.845 | 298.15 | 0.461 | 9.178 | -2.736 |
A.Mew.S.s | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 59 | 32 | 1,348 | 579 | -97.8979 | 11.956 | 298.15 | 0.674 | 10.609 | -3.163 |
F.V.Mec.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 70 | 36 | 3,641 | 1,070 | -106.49497 | 28.428 | 298.15 | 0.718 | 13.251 | -3.951 |
Mei.MeW.I.MeW | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 95 | 47 | 7,216 | 1,198 | -137.72908 | 19.124 | 298.15 | 0.373 | 14.974 | -4.464 |
Meq.N.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 61 | 32 | 379 | 146 | -102.46227 | 90.973 | 298.15 | 0.256 | 5.412 | -1.614 |
Meq.W.V.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 74 | 38 | 2,448 | 680 | -114.25942 | 24.977 | 298.15 | 0.558 | 11.095 | -3.308 |
MeF.W.C.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 69 | 38 | 3,014 | 2,075 | -111.14656 | 3.816 | 298.15 | 0.931 | 13.169 | -3.926 |
L.V.Mew.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 78 | 37 | 4,809 | 1,661 | -111.94018 | 15.562 | 298.15 | 0.445 | 13.865 | -4.134 |
Mef.Q.y.MeQ | 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]1Cc1ccccc1 | 4 | 81 | 43 | 3,688 | 1,756 | -129.8166 | 22.471 | 298.15 | 0.81 | 11.631 | -3.468 |
T.P.A.F | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 30 | 1,083 | 198 | -91.41975 | 15.903 | 298.15 | 0.706 | 11.644 | -3.472 |
A.V.Meq.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 67 | 34 | 3,475 | 1,160 | -105.26878 | 57.257 | 298.15 | 0.489 | 10.94 | -3.262 |
W.P.N.N | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 37 | 291 | 284 | -111.25576 | 15.527 | 298.15 | 0.911 | 6.754 | -2.014 |
V.a.C.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](C)NC1=O | 4 | 51 | 25 | 871 | 147 | -78.88025 | 24.674 | 298.15 | 0.674 | 10.658 | -3.178 |
Y.MeW.i.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 91 | 49 | 6,482 | 3,578 | -140.86409 | 9.636 | 298.15 | 0.94 | 15.069 | -4.493 |
Met.P.W.Y | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 76 | 41 | 4,171 | 1,987 | -121.29199 | 22.028 | 298.15 | 1.284 | 12.921 | -3.852 |
I.F.Mel.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 36 | 6,256 | 1,597 | -111.4218 | 17.486 | 298.15 | 0.488 | 14.164 | -4.223 |
C.MeQ.V.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 54 | 27 | 1,223 | 246 | -86.38265 | 58.41 | 298.15 | 0.324 | 8.294 | -2.473 |
C.G.Mey.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 2,942 | 944 | -95.67936 | 16.296 | 298.15 | 0.412 | 12.045 | -3.591 |
W.Y.I.a | 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)NC1=O | 4 | 74 | 39 | 2,800 | 1,207 | -115.07228 | 13.058 | 298.15 | 0.691 | 13.179 | -3.929 |
V.l.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 37 | 4,178 | 1,825 | -111.94209 | 20.655 | 298.15 | 0.641 | 14.149 | -4.218 |
MeF.V.F.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 34 | 967 | 100 | -100.07996 | 43.667 | 298.15 | 0.38 | 11.918 | -3.553 |
I.q.A.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 60 | 29 | 1,870 | 360 | -93.53998 | 44.554 | 298.15 | 0.624 | 11.123 | -3.316 |
Mef.C.MeN.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 4 | 71 | 38 | 2,992 | 667 | -112.98794 | 21.329 | 298.15 | 0.568 | 12.091 | -3.605 |
t.C.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 49 | 25 | 789 | 191 | -79.77815 | 23.572 | 298.15 | 0.789 | 9.877 | -2.945 |
N.V.MeC.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 30 | 2,633 | 385 | -95.88423 | 29.637 | 298.15 | 0.514 | 12.66 | -3.775 |
T.N.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 28 | 1,373 | 271 | -90.36871 | 22.304 | 298.15 | 0.497 | 12.569 | -3.747 |
MeL.A.p.Mew | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 73 | 36 | 3,343 | 717 | -107.75534 | 5.317 | 298.15 | 0.647 | 14.873 | -4.434 |
L.L.G.f | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 65 | 31 | 1,945 | 331 | -94.69545 | 15.325 | 298.15 | 0.621 | 13.655 | -4.071 |
N.P.Q.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 62 | 32 | 1,279 | 466 | -102.18948 | 31.86 | 298.15 | 0.899 | 9.652 | -2.878 |
W.Q.C.G | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 59 | 33 | 726 | 721 | -99.51143 | 22.186 | 298.15 | 1.056 | 6.532 | -1.947 |
S.L.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 33 | 2,167 | 728 | -101.92401 | 14.221 | 298.15 | 0.481 | 12.999 | -3.876 |
w.I.A.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC1=O | 4 | 67 | 34 | 3,311 | 1,171 | -103.33274 | 35.266 | 298.15 | 0.63 | 12.47 | -3.718 |
S.Q.N.MeC | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CS | 4 | 56 | 30 | 637 | 375 | -96.94007 | 13.803 | 298.15 | 0.694 | 8.445 | -2.518 |
S.N.MeN.MeN | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 59 | 32 | 166 | 30 | -103.3608 | 48.531 | 298.15 | 0.211 | 6.51 | -1.941 |
V.I.V.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 71 | 33 | 1,840 | 208 | -101.03203 | 58.236 | 298.15 | 0.281 | 12.83 | -3.825 |
N.V.Mel.S | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 63 | 30 | 2,376 | 698 | -96.69791 | 32.876 | 298.15 | 0.454 | 10.953 | -3.266 |
P.V.W.C | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 34 | 1,340 | 664 | -101.51252 | 40.633 | 298.15 | 0.917 | 8.727 | -2.602 |
V.S.Mei.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 68 | 30 | 3,357 | 635 | -96.53689 | 29.8 | 298.15 | 0.574 | 13.122 | -3.912 |
Y.Mes.N.Mei | 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(N)=O)C(=O)N1C | 4 | 71 | 36 | 3,084 | 681 | -112.49671 | 42.845 | 298.15 | 0.413 | 12.712 | -3.79 |
P.S.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 46 | 24 | 182 | 69 | -77.42623 | 60.856 | 298.15 | 0.546 | 4.998 | -1.49 |
I.S.Y.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 73 | 35 | 4,085 | 1,558 | -109.16695 | 21.092 | 298.15 | 0.46 | 13.729 | -4.093 |
P.F.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 36 | 396 | 276 | -109.8505 | 48.847 | 298.15 | 0.995 | 6.133 | -1.829 |
Q.Mel.Q.Y | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 77 | 39 | 895 | 412 | -121.26789 | 36.696 | 298.15 | 0.468 | 10.182 | -3.036 |
T.W.W.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 85 | 47 | 4,905 | 2,517 | -134.52179 | 13.732 | 298.15 | 1.154 | 13.313 | -3.969 |
P.P.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 30 | 870 | 253 | -93.78339 | 8.232 | 298.15 | 0.436 | 10.785 | -3.216 |
Q.Mei.MeA.G | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 59 | 28 | 1,932 | 194 | -89.46533 | 74.266 | 298.15 | 0.345 | 11.447 | -3.413 |
P.G.MeQ.G | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]1CCC(N)=O | 4 | 48 | 25 | 197 | 82 | -78.95572 | 32.877 | 298.15 | 0.59 | 6.369 | -1.899 |
MeG.s.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)CN(C)C1=O | 4 | 47 | 23 | 395 | 21 | -74.37015 | 81.632 | 298.15 | 0.236 | 9.542 | -2.845 |
I.MeI.G.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 62 | 28 | 2,507 | 230 | -90.19794 | 51.982 | 298.15 | 0.344 | 13.084 | -3.901 |
P.MeT.N.W | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 69 | 37 | 1,796 | 807 | -111.99203 | 10.583 | 298.15 | 0.749 | 11.336 | -3.38 |
C.Mev.Met.P | CC(C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 4 | 61 | 29 | 1,377 | 205 | -92.43858 | 36.454 | 298.15 | 0.425 | 11.349 | -3.384 |
N.G.Y.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 62 | 35 | 498 | 301 | -104.32124 | 53.059 | 298.15 | 0.923 | 7.104 | -2.118 |
F.W.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 82 | 46 | 1,401 | 1,079 | -133.28698 | 19.969 | 298.15 | 1.316 | 10.363 | -3.09 |
N.w.F.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 77 | 41 | 2,760 | 1,446 | -120.65663 | 5.407 | 298.15 | 0.69 | 13.349 | -3.98 |
C.Y.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 33 | 2,529 | 739 | -102.01822 | 14.229 | 298.15 | 0.757 | 13.228 | -3.944 |
MeW.Y.q.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 84 | 44 | 3,610 | 1,923 | -131.06875 | 54.908 | 298.15 | 0.688 | 10.249 | -3.056 |
W.L.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 86 | 44 | 2,595 | 1,403 | -128.23692 | 45.895 | 298.15 | 0.435 | 11.551 | -3.444 |
Q.G.G.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 4 | 51 | 28 | 258 | 187 | -85.35204 | 21.629 | 298.15 | 0.839 | 7.232 | -2.156 |
V.I.W.Men | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 38 | 3,852 | 1,620 | -115.26493 | 29.113 | 298.15 | 0.69 | 12.926 | -3.854 |
N.I.A.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 64 | 33 | 2,480 | 825 | -102.099 | 15.659 | 298.15 | 0.632 | 12.419 | -3.703 |
N.P.A.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C | 4 | 60 | 29 | 2,965 | 282 | -91.62496 | 24.447 | 298.15 | 0.691 | 13.307 | -3.967 |
n.Q.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 35 | 417 | 175 | -108.59172 | 70.438 | 298.15 | 0.547 | 6.088 | -1.815 |
I.C.G.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 51 | 26 | 881 | 349 | -83.21207 | 28.527 | 298.15 | 0.878 | 9.799 | -2.922 |
MeL.P.Men.a | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N1C | 4 | 63 | 30 | 2,550 | 182 | -94.80075 | 32.549 | 298.15 | 0.681 | 13.849 | -4.129 |
T.T.P.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 49 | 25 | 748 | 161 | -80.59481 | 17.86 | 298.15 | 0.854 | 10.41 | -3.104 |
N.T.L.P | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 764 | 175 | -95.69522 | 40.165 | 298.15 | 0.5 | 9.8 | -2.922 |
C.G.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 1,810 | 784 | -92.51622 | 4.672 | 298.15 | 0.629 | 13.107 | -3.908 |
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 | 393 | 46 | -78.43734 | 91.548 | 298.15 | 0.194 | 7.375 | -2.199 |
L.T.T.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 2,936 | 385 | -94.27617 | 16.008 | 298.15 | 0.637 | 13.137 | -3.917 |
A.I.a.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | 4 | 49 | 23 | 971 | 52 | -73.47536 | 37.804 | 298.15 | 0.372 | 12.552 | -3.742 |
y.A.MeS.w | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C1=O | 4 | 69 | 38 | 1,478 | 641 | -112.80055 | 64.891 | 298.15 | 0.807 | 8.941 | -2.666 |
w.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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 42 | 3,644 | 2,449 | -121.98502 | 6.583 | 298.15 | 1.173 | 13.694 | -4.083 |
s.a.Meq.a | C[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CO)NC1=O | 4 | 51 | 26 | 979 | 209 | -84.02967 | 32.241 | 298.15 | 0.551 | 10.645 | -3.174 |
W.Q.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 37 | 799 | 368 | -113.9036 | 47.079 | 298.15 | 0.531 | 7.64 | -2.278 |
MeI.F.n.p | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 70 | 35 | 1,661 | 235 | -106.52087 | 22.961 | 298.15 | 0.441 | 11.823 | -3.525 |
W.V.V.MeG | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 33 | 2,445 | 686 | -99.27244 | 18.49 | 298.15 | 0.392 | 13.074 | -3.898 |
W.G.F.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 75 | 43 | 579 | 450 | -120.95685 | 25.184 | 298.15 | 1.255 | 8.318 | -2.48 |
P.Met.q.C | C[C@H](O)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 59 | 30 | 1,789 | 632 | -95.77835 | 9.641 | 298.15 | 0.955 | 11.714 | -3.493 |
Q.P.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 499 | 161 | -88.46235 | 42.147 | 298.15 | 0.439 | 7.554 | -2.252 |
MeC.N.T.Meq | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 62 | 32 | 544 | 153 | -103.27535 | 50.977 | 298.15 | 0.222 | 8.396 | -2.503 |
T.Q.Men.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 33 | 2,382 | 767 | -106.36529 | 18.079 | 298.15 | 0.594 | 12.077 | -3.601 |
P.S.C.S | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1CS | 4 | 47 | 25 | 309 | 305 | -80.66909 | 20.394 | 298.15 | 1 | 6.51 | -1.941 |
S.T.Q.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 56 | 29 | 80 | 32 | -93.42936 | 83.782 | 298.15 | 0.292 | 3.514 | -1.048 |
T.Mew.I.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 87 | 45 | 6,263 | 2,354 | -132.30125 | 9.784 | 298.15 | 0.473 | 15.162 | -4.52 |
Y.Q.V.l | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 36 | 3,661 | 1,698 | -111.60524 | 36.114 | 298.15 | 0.728 | 11.978 | -3.571 |
L.L.Mev.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 30 | 5,443 | 1,328 | -95.71956 | 6.964 | 298.15 | 0.744 | 15.104 | -4.503 |
A.Y.MeQ.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 70 | 35 | 4,000 | 1,516 | -108.4319 | 34.577 | 298.15 | 0.771 | 12.46 | -3.715 |
MeV.I.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 35 | 5,019 | 722 | -107.36128 | 37.942 | 298.15 | 0.353 | 14.037 | -4.185 |
Mef.P.Mef.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 74 | 38 | 2,354 | 219 | -112.63823 | 24.351 | 298.15 | 0.49 | 13.245 | -3.949 |
L.MeN.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](CC(N)=O)N(C)C1=O | 4 | 66 | 32 | 2,285 | 840 | -102.29383 | 36.804 | 298.15 | 0.317 | 11.535 | -3.439 |
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