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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
I.N.Mes.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 28 | 1,690 | 361 | -90.36341 | 27.583 | 298.15 | 0.484 | 11.649 | -3.473 |
L.C.T.w | CC(C)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 | 3,520 | 1,590 | -106.58393 | 5.113 | 298.15 | 0.825 | 14.174 | -4.226 |
Mei.Men.A.I | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 68 | 31 | 2,271 | 105 | -98.96675 | 74.678 | 298.15 | 0.134 | 13.155 | -3.922 |
S.Met.F.F | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 68 | 36 | 2,410 | 885 | -108.20869 | 18.863 | 298.15 | 0.55 | 12.158 | -3.625 |
N.Q.N.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 29 | 95 | 95 | -92.96071 | 67.082 | 298.15 | 0.437 | 2.259 | -0.673 |
MeG.p.Men.MeQ | CN1CC(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C1=O | 4 | 61 | 31 | 1,105 | 122 | -98.12317 | 22.735 | 298.15 | 0.566 | 11.456 | -3.416 |
q.C.S.W | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 35 | 512 | 497 | -106.74598 | 40.597 | 298.15 | 1.128 | 5.573 | -1.662 |
Mew.W.G.Mew | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 85 | 48 | 2,034 | 922 | -135.0288 | 7.619 | 298.15 | 0.909 | 12.288 | -3.664 |
Q.W.A.T | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 35 | 868 | 436 | -106.66799 | 31.555 | 298.15 | 0.836 | 9.455 | -2.819 |
F.Q.S.P | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 62 | 33 | 547 | 379 | -101.08024 | 13.123 | 298.15 | 0.803 | 8.102 | -2.416 |
N.W.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 39 | 215 | 215 | -118.75959 | 26.795 | 298.15 | 1.013 | 6.01 | -1.792 |
G.W.Mes.V | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 61 | 32 | 1,501 | 537 | -96.9998 | 21.749 | 298.15 | 0.463 | 11.128 | -3.318 |
I.s.A.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)NC1=O | 4 | 67 | 34 | 3,260 | 938 | -103.33574 | 5.874 | 298.15 | 0.448 | 13.522 | -4.032 |
y.S.V.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 55 | 29 | 503 | 166 | -90.16802 | 45.89 | 298.15 | 0.466 | 8.902 | -2.654 |
Mey.T.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 81 | 42 | 5,223 | 2,540 | -125.4677 | 4.733 | 298.15 | 0.69 | 14.416 | -4.298 |
W.P.S.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 73 | 41 | 629 | 626 | -118.6254 | 18.433 | 298.15 | 1.378 | 7.979 | -2.379 |
MeN.Met.MeC.V | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 64 | 31 | 2,287 | 219 | -99.94704 | 37.041 | 298.15 | 0.525 | 12.597 | -3.756 |
V.V.F.MeS | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 1,634 | 248 | -98.75981 | 43.248 | 298.15 | 0.17 | 12.047 | -3.592 |
W.N.S.Mes | CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CO | 4 | 63 | 35 | 1,299 | 879 | -107.55664 | 14.372 | 298.15 | 1.129 | 9.819 | -2.928 |
T.W.Y.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 40 | 2,624 | 1,428 | -120.0309 | 13.617 | 298.15 | 0.808 | 12.293 | -3.665 |
T.A.n.Q | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 55 | 29 | 548 | 182 | -93.70334 | 65.736 | 298.15 | 0.508 | 6.902 | -2.058 |
Met.Mew.A.Met | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 71 | 36 | 2,272 | 332 | -110.56433 | 40.658 | 298.15 | 0.4 | 13.208 | -3.938 |
C.I.T.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 2,865 | 775 | -89.27855 | 16.654 | 298.15 | 1.006 | 12.669 | -3.777 |
Y.Q.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 37 | 627 | 469 | -113.92836 | 22.661 | 298.15 | 1.266 | 8.569 | -2.555 |
G.A.a.N | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O | 4 | 41 | 22 | 109 | 20 | -70.47069 | 44.7 | 298.15 | 0.434 | 7.416 | -2.211 |
N.S.N.s | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 4 | 50 | 28 | 363 | 361 | -91.42177 | 17.109 | 298.15 | 0.81 | 6.222 | -1.855 |
q.MeC.N.q | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CS | 4 | 62 | 33 | 1,185 | 735 | -105.70603 | 17.825 | 298.15 | 1.137 | 9.421 | -2.809 |
Mes.MeC.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 67 | 33 | 4,487 | 769 | -102.00137 | 33.207 | 298.15 | 0.643 | 13.096 | -3.904 |
C.N.A.W | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 33 | 885 | 662 | -99.51081 | 12.818 | 298.15 | 0.908 | 9.304 | -2.774 |
f.T.MeT.F | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 71 | 37 | 2,519 | 462 | -111.38333 | 24.252 | 298.15 | 0.406 | 12.431 | -3.706 |
W.Mev.Mev.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 81 | 38 | 5,642 | 479 | -115.09627 | 19.433 | 298.15 | 0.413 | 15.873 | -4.732 |
G.A.W.Y | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 35 | 441 | 230 | -102.40478 | 52.153 | 298.15 | 0.91 | 7.901 | -2.356 |
Y.y.MeW.W | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 93 | 53 | 1,760 | 1,082 | -150.33229 | 8.02 | 298.15 | 0.918 | 11.284 | -3.364 |
S.N.c.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC1=O | 4 | 47 | 26 | 284 | 281 | -85.00739 | 28.833 | 298.15 | 0.744 | 4.966 | -1.481 |
MeY.n.L.T | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 36 | 2,203 | 661 | -112.50316 | 32.23 | 298.15 | 0.507 | 11.592 | -3.456 |
Y.f.N.MeW | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 46 | 1,417 | 570 | -133.28952 | 29.873 | 298.15 | 1.081 | 10.152 | -3.027 |
C.I.w.w | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 42 | 2,098 | 1,340 | -121.98103 | 20.83 | 298.15 | 1.11 | 11.201 | -3.339 |
G.P.N.Mef | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]1Cc1ccccc1 | 4 | 58 | 31 | 459 | 169 | -93.8436 | 21.571 | 298.15 | 0.768 | 9.182 | -2.738 |
P.Y.G.MeW | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 38 | 505 | 227 | -110.88967 | 12.545 | 298.15 | 0.736 | 10.151 | -3.026 |
MeC.Q.q.a | C[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 58 | 30 | 1,588 | 749 | -96.0421 | 23.064 | 298.15 | 0.881 | 9.733 | -2.902 |
MeN.N.G.w | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 4 | 62 | 35 | 461 | 283 | -105.92281 | 28.938 | 298.15 | 0.866 | 7.548 | -2.25 |
Y.L.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 79 | 39 | 3,806 | 1,400 | -116.82776 | 21.773 | 298.15 | 0.815 | 13.888 | -4.141 |
Mew.Y.MeS.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 81 | 42 | 4,681 | 1,594 | -125.46517 | 16.833 | 298.15 | 0.719 | 13.509 | -4.028 |
A.MeG.A.C | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 41 | 21 | 627 | 94 | -67.21729 | 11.097 | 298.15 | 0.205 | 11.008 | -3.282 |
I.MeI.C.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 76 | 37 | 6,956 | 3,191 | -112.01329 | 9.368 | 298.15 | 0.679 | 14.625 | -4.36 |
L.S.V.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 33 | 2,036 | 567 | -102.83756 | 19.228 | 298.15 | 0.591 | 12.9 | -3.846 |
p.Mey.MeV.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 76 | 36 | 3,093 | 553 | -110.42428 | 25.702 | 298.15 | 0.426 | 13.8 | -4.115 |
W.T.MeV.T | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 71 | 36 | 3,225 | 1,080 | -110.56911 | 17.275 | 298.15 | 0.371 | 13.256 | -3.952 |
P.L.t.V | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 63 | 29 | 2,529 | 522 | -92.36643 | 25.263 | 298.15 | 0.465 | 13.11 | -3.909 |
C.I.V.V | CC[C@H](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 | 3,619 | 332 | -89.38882 | 16.02 | 298.15 | 0.777 | 14.268 | -4.254 |
t.N.I.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 67 | 33 | 1,665 | 709 | -106.3601 | 48.075 | 298.15 | 0.327 | 10.321 | -3.077 |
T.P.Mel.V | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 66 | 30 | 3,324 | 419 | -95.53307 | 9.26 | 298.15 | 0.408 | 14.011 | -4.177 |
Mew.MeY.MeS.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 79 | 42 | 3,672 | 1,101 | -126.36246 | 26.66 | 298.15 | 0.478 | 12.076 | -3.6 |
C.Y.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 70 | 34 | 3,474 | 1,547 | -105.18369 | 9.421 | 298.15 | 0.823 | 14.066 | -4.194 |
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 | 2,547 | 1,570 | -121.14417 | 20.352 | 298.15 | 1.011 | 10.917 | -3.255 |
MeG.Y.p.V | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 4 | 61 | 31 | 914 | 105 | -94.60195 | 44.167 | 298.15 | 0.38 | 10.888 | -3.246 |
Mey.A.T.w | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 72 | 39 | 2,428 | 756 | -115.96855 | 18.902 | 298.15 | 0.614 | 12.589 | -3.753 |
Y.Q.G.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 69 | 39 | 243 | 186 | -115.23083 | 18.747 | 298.15 | 1.081 | 8.325 | -2.482 |
c.N.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC1=O | 4 | 55 | 29 | 1,084 | 534 | -92.87775 | 26.59 | 298.15 | 0.787 | 9.134 | -2.723 |
C.T.S.MeG | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](CO)NC1=O | 4 | 46 | 24 | 889 | 264 | -78.51358 | 22.001 | 298.15 | 0.859 | 10.253 | -3.057 |
I.w.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 34 | 2,030 | 606 | -102.44242 | 41.403 | 298.15 | 0.5 | 12.174 | -3.63 |
n.Mei.S.MeA | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 60 | 29 | 1,693 | 121 | -93.5335 | 48.725 | 298.15 | 0.526 | 11.806 | -3.52 |
T.T.t.V | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 1,189 | 219 | -92.01104 | 55.707 | 298.15 | 0.347 | 10.923 | -3.257 |
I.Mec.W.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 64 | 33 | 3,135 | 1,334 | -99.34767 | 8.935 | 298.15 | 0.719 | 12.948 | -3.86 |
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 | 517 | 169 | -97.81261 | 38.644 | 298.15 | 0.557 | 8.69 | -2.591 |
S.F.S.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 63 | 35 | 474 | 282 | -105.95328 | 30.398 | 298.15 | 0.634 | 6.671 | -1.989 |
Meq.p.Q.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 4 | 68 | 35 | 690 | 410 | -110.95604 | 28.683 | 298.15 | 0.931 | 7.783 | -2.321 |
S.N.t.G | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 46 | 25 | 410 | 237 | -81.76167 | 44.068 | 298.15 | 0.922 | 6.901 | -2.058 |
A.Y.I.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 2,164 | 567 | -107.32943 | 9.335 | 298.15 | 0.416 | 13.109 | -3.909 |
V.T.N.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 29 | 750 | 122 | -92.5287 | 48.158 | 298.15 | 0.592 | 9.283 | -2.768 |
Men.MeW.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 82 | 40 | 5,062 | 1,037 | -121.59654 | 14.238 | 298.15 | 0.429 | 14.452 | -4.309 |
MeI.N.Mel.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 72 | 33 | 4,075 | 559 | -104.28849 | 37.276 | 298.15 | 0.515 | 14.063 | -4.193 |
V.MeF.C.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 74 | 39 | 3,966 | 1,810 | -114.2367 | 6.976 | 298.15 | 0.58 | 13.626 | -4.063 |
Q.G.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 29 | 547 | 215 | -88.52317 | 34.041 | 298.15 | 0.815 | 8.43 | -2.513 |
w.MeL.F.Mew | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 93 | 49 | 5,245 | 2,812 | -139.95125 | 11.971 | 298.15 | 0.614 | 13.596 | -4.054 |
P.y.Y.Mes | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CO | 4 | 70 | 38 | 1,843 | 771 | -114.45955 | 17.768 | 298.15 | 0.971 | 11.052 | -3.295 |
N.Mei.S.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 58 | 29 | 821 | 283 | -94.4261 | 53.506 | 298.15 | 0.467 | 9.122 | -2.72 |
I.Q.G.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 50 | 25 | 876 | 272 | -79.96357 | 24.833 | 298.15 | 0.915 | 10.201 | -3.041 |
L.A.A.Mec | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 53 | 25 | 2,270 | 351 | -79.88541 | 23.403 | 298.15 | 0.61 | 13.528 | -4.033 |
A.L.C.V | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 26 | 1,605 | 220 | -83.0549 | 9.692 | 298.15 | 0.566 | 13.352 | -3.981 |
C.Met.V.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 66 | 30 | 4,773 | 550 | -96.6221 | 13.66 | 298.15 | 0.489 | 14.552 | -4.339 |
G.G.G.C | O=C1CNC(=O)CNC(=O)[C@H](CS)NC(=O)CN1 | 4 | 32 | 18 | 21 | 21 | -57.71342 | 30.377 | 298.15 | 0.369 | 3.605 | -1.075 |
W.F.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 40 | 3,903 | 1,386 | -117.32893 | 14.901 | 298.15 | 0.982 | 13.542 | -4.038 |
L.W.F.s | 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 | 2,153 | 1,055 | -115.05813 | 15.775 | 298.15 | 0.819 | 11.915 | -3.552 |
f.G.Q.C | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 30 | 518 | 346 | -91.76884 | 47.83 | 298.15 | 0.66 | 5.055 | -1.507 |
P.S.N.F | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 32 | 249 | 166 | -97.91216 | 43.032 | 298.15 | 0.776 | 5.651 | -1.685 |
T.Mef.MeF.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 71 | 37 | 2,228 | 213 | -111.3787 | 77.679 | 298.15 | 0.397 | 10.81 | -3.223 |
MeW.C.N.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 66 | 36 | 165 | 75 | -108.00826 | 65.125 | 298.15 | 0.613 | 5.088 | -1.517 |
G.G.G.G | O=C1CNC(=O)CNC(=O)CNC(=O)CN1 | 4 | 28 | 16 | 6 | 2 | -51.29896 | 99.957 | 298.15 | 0.002 | 1.385 | -0.413 |
Q.N.A.Mew | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 68 | 37 | 862 | 498 | -112.26197 | 25.066 | 298.15 | 0.419 | 8.518 | -2.54 |
Q.T.A.Q | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 30 | 778 | 352 | -96.86635 | 21.207 | 298.15 | 0.531 | 9.224 | -2.75 |
a.S.MeN.P | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 52 | 27 | 188 | 37 | -86.19026 | 48.838 | 298.15 | 0.323 | 6.872 | -2.049 |
P.f.S.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 69 | 38 | 502 | 348 | -110.87967 | 14.037 | 298.15 | 1.14 | 9.099 | -2.713 |
L.MeT.MeQ.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 72 | 33 | 2,316 | 389 | -106.20113 | 68.085 | 298.15 | 0.327 | 12.023 | -3.585 |
Men.I.N.a | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 30 | 1,051 | 132 | -95.96736 | 56.434 | 298.15 | 0.288 | 10.199 | -3.041 |
A.A.l.G | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 46 | 22 | 691 | 44 | -70.30841 | 31.592 | 298.15 | 0.35 | 11.488 | -3.425 |
G.P.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 51 | 26 | 302 | 63 | -82.12817 | 48.808 | 298.15 | 0.571 | 7.702 | -2.296 |
i.N.S.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 1,224 | 604 | -90.44473 | 20.307 | 298.15 | 0.698 | 9.869 | -2.943 |
C.Q.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 1,847 | 942 | -93.60896 | 21.63 | 298.15 | 0.897 | 10.179 | -3.035 |
a.Mef.a.G | C[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)CNC1=O | 4 | 50 | 26 | 255 | 23 | -78.86158 | 62.588 | 298.15 | 0.182 | 9.464 | -2.822 |
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