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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C.MeG.I.Y | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 3,848 | 1,244 | -95.68165 | 5.841 | 298.15 | 0.591 | 14.085 | -4.2 |
I.MeN.W.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 74 | 38 | 2,350 | 1,025 | -116.16497 | 46.942 | 298.15 | 0.484 | 11.115 | -3.314 |
A.N.V.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 28 | 1,111 | 302 | -89.62904 | 37.102 | 298.15 | 0.735 | 10.747 | -3.204 |
Q.Q.n.t | C[C@H](O)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 33 | 536 | 376 | -106.52728 | 19.943 | 298.15 | 0.601 | 7.4 | -2.206 |
f.f.F.S | O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 71 | 39 | 760 | 376 | -112.7004 | 17.887 | 298.15 | 0.706 | 9.915 | -2.956 |
C.I.Y.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 2,657 | 897 | -110.57098 | 7.3 | 298.15 | 0.638 | 14.065 | -4.193 |
V.Q.Mew.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 1,360 | 667 | -112.18028 | 29.427 | 298.15 | 0.494 | 10.553 | -3.146 |
P.S.P.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]12 | 4 | 59 | 31 | 301 | 191 | -93.57796 | 33.667 | 298.15 | 1.027 | 6.982 | -2.082 |
G.N.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 42 | 24 | 100 | 67 | -76.95982 | 20.336 | 298.15 | 0.332 | 4.279 | -1.276 |
S.A.Q.G | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 45 | 24 | 193 | 83 | -77.70013 | 91.652 | 298.15 | 0.245 | 3.179 | -0.948 |
l.MeL.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 4 | 74 | 32 | 4,214 | 552 | -102.8765 | 28.787 | 298.15 | 0.572 | 14.824 | -4.42 |
A.P.Mef.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 66 | 32 | 1,896 | 120 | -96.85919 | 40.237 | 298.15 | 0.575 | 12.724 | -3.794 |
MeL.Men.MeL.F | CC(C)C[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 81 | 38 | 6,487 | 425 | -117.01981 | 27.107 | 298.15 | 0.558 | 15.32 | -4.568 |
S.V.Met.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 29 | 4,178 | 857 | -94.26885 | 29.979 | 298.15 | 0.44 | 12.712 | -3.79 |
V.n.F.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 64 | 33 | 1,468 | 350 | -102.09368 | 27.367 | 298.15 | 0.487 | 11.809 | -3.521 |
MeQ.L.Met.I | 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](CCC(N)=O)N(C)C1=O | 4 | 75 | 34 | 7,471 | 1,965 | -109.3667 | 15.98 | 298.15 | 0.916 | 14.482 | -4.318 |
Q.N.Y.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 33 | 722 | 538 | -102.26166 | 19.653 | 298.15 | 0.793 | 7.266 | -2.166 |
W.Mef.T.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](Cc2ccccc2)N(C)C1=O | 4 | 84 | 45 | 3,893 | 776 | -129.9481 | 18.186 | 298.15 | 0.633 | 14.592 | -4.351 |
A.Q.S.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 52 | 28 | 511 | 311 | -90.52682 | 20.04 | 298.15 | 0.624 | 7.47 | -2.227 |
n.I.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 36 | 3,640 | 1,245 | -111.60175 | 29.892 | 298.15 | 0.622 | 13.239 | -3.947 |
G.A.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 50 | 24 | 894 | 58 | -77.53933 | 57.546 | 298.15 | 0.391 | 10.907 | -3.252 |
N.I.C.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 29 | 1,503 | 471 | -92.71365 | 31.608 | 298.15 | 0.472 | 11.601 | -3.459 |
A.T.P.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 49 | 25 | 409 | 104 | -80.59617 | 38.101 | 298.15 | 0.666 | 8.515 | -2.539 |
Mew.Mev.C.P | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 71 | 36 | 2,500 | 484 | -107.84773 | 32.298 | 298.15 | 0.723 | 12.221 | -3.644 |
MeW.MeW.F.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 98 | 55 | 3,113 | 1,490 | -153.08536 | 10.808 | 298.15 | 0.989 | 12.304 | -3.668 |
V.C.f.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 36 | 1,668 | 507 | -107.40899 | 9.036 | 298.15 | 0.51 | 12.767 | -3.806 |
A.I.MeL.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 67 | 29 | 3,805 | 337 | -92.47505 | 28.512 | 298.15 | 0.499 | 13.571 | -4.046 |
A.L.G.l | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)CNC1=O | 4 | 55 | 25 | 1,925 | 137 | -79.80863 | 12.979 | 298.15 | 0.516 | 13.816 | -4.119 |
i.G.G.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC1=O | 4 | 52 | 24 | 1,354 | 111 | -76.63994 | 20.465 | 298.15 | 0.627 | 12.53 | -3.736 |
W.A.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 1,940 | 1,033 | -99.3513 | 19.958 | 298.15 | 1.131 | 11.925 | -3.556 |
S.N.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 515 | 301 | -97.76079 | 33.4 | 298.15 | 0.887 | 7.334 | -2.187 |
MeQ.G.S.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]1CCC(N)=O | 4 | 49 | 26 | 364 | 169 | -84.10813 | 59.668 | 298.15 | 0.608 | 5.247 | -1.564 |
V.I.G.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 59 | 28 | 1,374 | 264 | -89.47079 | 62.934 | 298.15 | 0.374 | 9.733 | -2.902 |
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 | 3,242 | 1,892 | -106.58448 | 3.732 | 298.15 | 0.908 | 13.442 | -4.008 |
N.I.p.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C1=O | 4 | 58 | 29 | 1,572 | 885 | -92.52168 | 19.733 | 298.15 | 0.664 | 9.812 | -2.925 |
i.q.p.q | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 67 | 33 | 932 | 488 | -104.45999 | 12.998 | 298.15 | 0.639 | 10.562 | -3.149 |
Q.MeC.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 31 | 770 | 257 | -99.21361 | 65.774 | 298.15 | 0.503 | 8.915 | -2.658 |
C.MeL.N.C | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 58 | 29 | 3,187 | 1,529 | -92.79129 | 12.081 | 298.15 | 0.594 | 11.818 | -3.524 |
Met.Met.N.s | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N1C | 4 | 59 | 30 | 954 | 143 | -98.49507 | 53.747 | 298.15 | 0.611 | 10.224 | -3.048 |
L.T.w.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 2,064 | 1,034 | -107.40248 | 20.102 | 298.15 | 0.69 | 11.725 | -3.496 |
a.S.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 59 | 27 | 1,436 | 209 | -87.03926 | 48.173 | 298.15 | 0.462 | 11.726 | -3.496 |
S.V.Y.y | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 37 | 1,388 | 517 | -112.30396 | 8.632 | 298.15 | 0.517 | 11.363 | -3.388 |
MeV.N.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O | 4 | 59 | 28 | 2,469 | 290 | -89.46347 | 56.146 | 298.15 | 0.509 | 12.344 | -3.68 |
T.S.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 27 | 756 | 295 | -87.82485 | 22.986 | 298.15 | 0.664 | 9.513 | -2.836 |
S.V.T.Y | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 32 | 889 | 237 | -100.5716 | 40.66 | 298.15 | 0.423 | 10.321 | -3.077 |
Men.G.MeA.F | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)NCC(=O)N1C | 4 | 57 | 30 | 892 | 71 | -91.69051 | 20.065 | 298.15 | 0.383 | 12.362 | -3.686 |
Y.L.Q.MeT | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 37 | 2,895 | 1,094 | -115.66959 | 25.185 | 298.15 | 0.41 | 11.959 | -3.566 |
P.MeY.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 2,309 | 273 | -100.93395 | 16.219 | 298.15 | 0.625 | 13.258 | -3.953 |
Q.s.Y.q | NC(=O)CC[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC1=O | 4 | 66 | 36 | 207 | 148 | -112.67045 | 17.821 | 298.15 | 0.515 | 6.531 | -1.947 |
L.N.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 4 | 62 | 29 | 2,917 | 572 | -92.63509 | 17.143 | 298.15 | 0.549 | 13.44 | -4.007 |
N.I.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 54 | 27 | 887 | 266 | -87.19776 | 49.262 | 298.15 | 0.612 | 9.929 | -2.96 |
W.W.p.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 79 | 43 | 2,268 | 1,050 | -124.95666 | 5.446 | 298.15 | 0.745 | 12.636 | -3.767 |
Y.C.A.P | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 30 | 715 | 320 | -91.50869 | 18.881 | 298.15 | 1.047 | 10.009 | -2.984 |
n.n.T.Mel | CC(C)C[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 32 | 1,760 | 584 | -103.19692 | 19.063 | 298.15 | 0.338 | 11.368 | -3.39 |
T.Q.W.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 36 | 592 | 380 | -110.73108 | 61.385 | 298.15 | 0.877 | 6.09 | -1.816 |
V.I.MeT.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 63 | 29 | 2,552 | 536 | -93.45212 | 20.447 | 298.15 | 0.338 | 12.452 | -3.713 |
Y.C.C.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 4 | 64 | 36 | 1,873 | 1,330 | -108.39263 | 2.479 | 298.15 | 1.072 | 13.116 | -3.911 |
S.Met.Y.S | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 60 | 32 | 1,805 | 878 | -101.45995 | 21.236 | 298.15 | 0.72 | 11.12 | -3.315 |
I.S.Q.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 926 | 353 | -93.61287 | 40.317 | 298.15 | 0.405 | 7.524 | -2.243 |
P.W.P.C | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N2CCC[C@@H]12 | 4 | 63 | 34 | 499 | 481 | -100.50361 | 13.126 | 298.15 | 1.203 | 8.067 | -2.405 |
W.V.a.MeY | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C)NC1=O | 4 | 74 | 39 | 3,072 | 744 | -115.06994 | 15.72 | 298.15 | 0.795 | 13.222 | -3.942 |
T.Y.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 1,776 | 481 | -99.67427 | 22.064 | 298.15 | 0.541 | 12.581 | -3.751 |
Q.Meq.W.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CCC(N)=O | 4 | 78 | 42 | 1,465 | 1,034 | -128.26043 | 9.271 | 298.15 | 0.808 | 9.615 | -2.867 |
q.C.q.Y | NC(=O)CC[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 1,926 | 1,677 | -111.84715 | 11.19 | 298.15 | 1.189 | 9.705 | -2.893 |
L.S.W.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 78 | 42 | 1,900 | 1,342 | -122.79806 | 11.462 | 298.15 | 0.95 | 11.85 | -3.533 |
G.F.N.G | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 4 | 48 | 27 | 187 | 120 | -82.18412 | 52.396 | 298.15 | 0.832 | 5.447 | -1.624 |
I.Y.S.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 1,275 | 531 | -100.56318 | 11.934 | 298.15 | 0.575 | 10.279 | -3.065 |
Y.I.Q.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 36 | 984 | 384 | -110.59767 | 34.6 | 298.15 | 0.475 | 9.441 | -2.815 |
Meq.Q.s.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 72 | 39 | 873 | 566 | -119.49655 | 21.681 | 298.15 | 0.932 | 8.342 | -2.487 |
Y.s.G.F | O=C1CNC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 59 | 33 | 554 | 338 | -98.72153 | 27.164 | 298.15 | 0.909 | 8.389 | -2.501 |
T.n.Mec.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N1C | 4 | 59 | 30 | 872 | 172 | -97.6774 | 69.234 | 298.15 | 0.227 | 9.593 | -2.86 |
I.s.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](CO)NC1=O | 4 | 64 | 30 | 1,737 | 273 | -98.33144 | 53.686 | 298.15 | 0.312 | 12.419 | -3.703 |
V.Q.G.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 28 | 475 | 180 | -89.63171 | 25.728 | 298.15 | 0.256 | 7.92 | -2.361 |
C.Q.MeY.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 71 | 36 | 4,060 | 1,963 | -111.67917 | 8.939 | 298.15 | 0.825 | 13.303 | -3.966 |
L.MeG.S.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CN(C)C1=O | 4 | 60 | 30 | 2,862 | 859 | -92.42272 | 12.776 | 298.15 | 0.464 | 12.869 | -3.837 |
C.I.Meq.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 67 | 33 | 1,304 | 523 | -105.54577 | 27.356 | 298.15 | 0.559 | 9.826 | -2.93 |
MeT.G.F.F | C[C@@H](O)[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 64 | 34 | 1,253 | 374 | -100.97753 | 24.837 | 298.15 | 0.446 | 10.733 | -3.2 |
F.P.MeA.S | C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 58 | 30 | 500 | 83 | -91.41507 | 40.007 | 298.15 | 0.522 | 9.074 | -2.705 |
MeQ.F.Y.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCC(N)=O | 4 | 78 | 42 | 1,216 | 651 | -126.65266 | 14.897 | 298.15 | 0.425 | 9.77 | -2.913 |
MeF.A.S.Y | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 35 | 910 | 295 | -105.05658 | 27.207 | 298.15 | 0.452 | 10.718 | -3.195 |
t.Y.Q.t | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 66 | 35 | 1,966 | 1,037 | -110.23499 | 17.355 | 298.15 | 0.85 | 11.569 | -3.449 |
A.C.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 26 | 1,229 | 232 | -82.04378 | 31.516 | 298.15 | 0.59 | 10.409 | -3.104 |
Met.F.y.Y | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 79 | 43 | 3,319 | 973 | -127.19338 | 8.297 | 298.15 | 0.918 | 14.161 | -4.222 |
L.Y.MeY.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 84 | 43 | 7,665 | 2,977 | -130.56624 | 4.095 | 298.15 | 0.758 | 15.643 | -4.664 |
y.A.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 30 | 691 | 175 | -92.60116 | 10.944 | 298.15 | 0.595 | 10.964 | -3.269 |
MeF.Men.W.y | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CC(N)=O | 4 | 85 | 47 | 2,202 | 721 | -136.44968 | 19.774 | 298.15 | 0.889 | 12.803 | -3.817 |
C.A.W.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 52 | 29 | 501 | 343 | -86.68164 | 8.454 | 298.15 | 0.796 | 9.761 | -2.91 |
I.N.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 28 | 1,396 | 209 | -89.46976 | 52.138 | 298.15 | 0.442 | 11.801 | -3.519 |
Y.Q.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 64 | 33 | 2,494 | 1,193 | -102.0996 | 17.775 | 298.15 | 1.087 | 11.832 | -3.528 |
S.MeC.MeC.Q | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]1CS | 4 | 56 | 29 | 1,102 | 372 | -93.68992 | 28.627 | 298.15 | 0.749 | 9.362 | -2.791 |
a.C.N.t | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC1=O | 4 | 49 | 26 | 758 | 248 | -84.11502 | 33.945 | 298.15 | 0.7 | 8.858 | -2.641 |
G.I.C.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 44 | 22 | 539 | 119 | -70.38047 | 14.046 | 298.15 | 0.662 | 10.249 | -3.056 |
MeG.I.T.s | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 1,517 | 285 | -84.7651 | 37.759 | 298.15 | 0.507 | 11.321 | -3.375 |
Mei.T.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 75 | 34 | 4,025 | 542 | -109.3712 | 68.068 | 298.15 | 0.301 | 12.53 | -3.736 |
MeG.F.F.n | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C1=O | 4 | 64 | 35 | 507 | 91 | -103.41505 | 46.647 | 298.15 | 0.584 | 8.406 | -2.506 |
t.V.W.G | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 32 | 645 | 189 | -97.00461 | 37.657 | 298.15 | 0.629 | 10.275 | -3.064 |
N.V.Q.Mes | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 31 | 813 | 293 | -100.02964 | 53.289 | 298.15 | 0.379 | 8.835 | -2.634 |
F.N.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 33 | 564 | 180 | -101.08766 | 52.048 | 298.15 | 0.758 | 7.394 | -2.205 |
G.p.W.F | O=C1NCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 4 | 65 | 36 | 253 | 189 | -103.65079 | 15.094 | 298.15 | 1 | 8.484 | -2.53 |
t.w.V.N | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 36 | 1,417 | 607 | -109.83482 | 35.442 | 298.15 | 0.599 | 10.376 | -3.094 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.