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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
S.MeG.A.MeG | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)CN(C)C1=O | 4 | 41 | 21 | 214 | 10 | -68.03713 | 78.082 | 298.15 | 0.323 | 8.122 | -2.421 |
C.Y.F.S | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 63 | 35 | 1,281 | 807 | -105.13306 | 5.548 | 298.15 | 0.893 | 11.489 | -3.425 |
p.Q.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 33 | 149 | 149 | -104.62373 | 33.741 | 298.15 | 0.594 | 4.15 | -1.237 |
Q.Y.Q.MeT | C[C@@H](O)[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 | 72 | 38 | 1,408 | 793 | -118.99738 | 23.57 | 298.15 | 0.803 | 10.136 | -3.022 |
L.I.T.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 30 | 3,916 | 1,193 | -95.5317 | 35.667 | 298.15 | 0.738 | 12.97 | -3.867 |
L.W.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 41 | 3,864 | 1,721 | -120.49536 | 43.953 | 298.15 | 0.73 | 12.369 | -3.688 |
Q.C.T.n | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 56 | 30 | 499 | 296 | -96.94628 | 39.633 | 298.15 | 0.817 | 6.758 | -2.015 |
T.T.C.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 29 | 1,823 | 768 | -94.51372 | 14.599 | 298.15 | 0.72 | 10.596 | -3.159 |
MeY.S.C.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 57 | 31 | 1,748 | 978 | -96.65614 | 3.666 | 298.15 | 0.916 | 12.391 | -3.694 |
Mes.S.Mei.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 58 | 28 | 1,858 | 273 | -91.99511 | 60.859 | 298.15 | 0.454 | 10.862 | -3.239 |
I.I.a.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O | 4 | 62 | 28 | 1,719 | 174 | -88.30031 | 32.604 | 298.15 | 0.419 | 12.752 | -3.802 |
N.C.T.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 53 | 28 | 1,200 | 573 | -91.3402 | 41.621 | 298.15 | 0.631 | 8.222 | -2.451 |
A.I.MeY.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 69 | 33 | 3,157 | 485 | -101.93963 | 49.195 | 298.15 | 0.393 | 13.17 | -3.927 |
I.G.A.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 47 | 23 | 419 | 67 | -74.36986 | 44.077 | 298.15 | 0.391 | 9.483 | -2.827 |
N.Y.n.N | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 36 | 1,280 | 1,051 | -111.92298 | 9.883 | 298.15 | 1 | 9.326 | -2.78 |
Mel.N.Q.A | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 63 | 31 | 3,052 | 921 | -99.13007 | 11.665 | 298.15 | 0.478 | 13.044 | -3.889 |
V.G.MeY.MeA | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 4 | 60 | 30 | 1,661 | 111 | -92.43551 | 25.316 | 298.15 | 0.322 | 12.85 | -3.831 |
F.C.Mey.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 77 | 39 | 5,360 | 1,273 | -116.90076 | 8.195 | 298.15 | 0.505 | 14.177 | -4.227 |
Q.L.Met.t | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 67 | 32 | 2,315 | 683 | -103.93399 | 29.222 | 298.15 | 0.7 | 11.85 | -3.533 |
N.V.MeS.Y | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C1=O | 4 | 65 | 34 | 1,608 | 232 | -106.16668 | 48.666 | 298.15 | 0.455 | 9.641 | -2.874 |
V.n.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 31 | 2,867 | 699 | -98.9724 | 38.493 | 298.15 | 0.475 | 13.122 | -3.912 |
A.n.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 50 | 25 | 605 | 58 | -79.97309 | 57.139 | 298.15 | 0.413 | 10.225 | -3.048 |
f.c.Mey.c | CN1C(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 66 | 36 | 1,707 | 780 | -107.48494 | 11.237 | 298.15 | 0.805 | 11.172 | -3.331 |
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 | 1,875 | 671 | -88.90516 | 16.111 | 298.15 | 0.544 | 11.072 | -3.301 |
t.P.W.F | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 72 | 39 | 1,304 | 711 | -114.05153 | 15.691 | 298.15 | 1.007 | 10.609 | -3.163 |
S.V.S.MeQ | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 1,376 | 469 | -94.42844 | 24.99 | 298.15 | 0.446 | 10.718 | -3.196 |
Q.S.P.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 49 | 26 | 203 | 201 | -83.02359 | 28.552 | 298.15 | 0.941 | 5.643 | -1.683 |
N.MeV.Q.W | 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](CC(N)=O)C(=O)N1C | 4 | 74 | 39 | 2,338 | 1,056 | -118.59458 | 24.575 | 298.15 | 0.696 | 11.35 | -3.384 |
V.Y.Q.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 640 | 373 | -114.93314 | 21.499 | 298.15 | 0.567 | 9.317 | -2.778 |
C.MeV.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 56 | 26 | 2,343 | 448 | -83.04881 | 12.043 | 298.15 | 0.409 | 13.385 | -3.991 |
Q.A.N.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 31 | 331 | 224 | -99.29618 | 41.745 | 298.15 | 0.692 | 6.236 | -1.859 |
Mes.G.Y.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]1CO | 4 | 66 | 37 | 1,822 | 1,206 | -109.62601 | 5.993 | 298.15 | 0.839 | 11.6 | -3.458 |
MeC.T.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C(=O)CNC1=O | 4 | 54 | 26 | 1,233 | 174 | -83.94826 | 25.001 | 298.15 | 0.422 | 12.341 | -3.68 |
Mew.Mec.Meq.Men | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CS | 4 | 78 | 41 | 2,681 | 468 | -125.00927 | 22.846 | 298.15 | 0.426 | 12.986 | -3.872 |
C.MeC.MeG.Y | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CS)C1=O | 4 | 56 | 30 | 2,131 | 832 | -92.59356 | 11.243 | 298.15 | 0.901 | 12.739 | -3.798 |
T.T.G.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 32 | 625 | 304 | -97.90343 | 31.113 | 298.15 | 0.673 | 8.94 | -2.666 |
C.Q.A.F | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 31 | 1,333 | 637 | -94.93716 | 21.884 | 298.15 | 0.877 | 9.517 | -2.838 |
p.Mes.G.Q | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]1CO | 4 | 52 | 27 | 684 | 344 | -86.18583 | 31.897 | 298.15 | 0.989 | 7.768 | -2.316 |
MeG.W.Y.Mes | CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CO)C1=O | 4 | 69 | 38 | 1,944 | 711 | -112.80168 | 16.573 | 298.15 | 0.781 | 12.102 | -3.608 |
F.N.MeA.Mef | C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 70 | 37 | 1,733 | 179 | -109.74336 | 48.804 | 298.15 | 0.397 | 11.619 | -3.464 |
t.N.I.L | 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](CC(C)C)NC1=O | 4 | 66 | 31 | 3,026 | 895 | -99.87029 | 26.384 | 298.15 | 0.714 | 12.959 | -3.864 |
S.S.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 60 | 28 | 2,130 | 515 | -91.09872 | 28.147 | 298.15 | 0.667 | 12.08 | -3.602 |
MeQ.P.W.MeQ | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CCC(N)=O | 4 | 78 | 41 | 2,504 | 1,108 | -123.91959 | 23.609 | 298.15 | 1.095 | 10.901 | -3.25 |
W.A.V.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 33 | 1,278 | 307 | -99.27538 | 53.837 | 298.15 | 0.386 | 11.395 | -3.397 |
Y.G.A.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](C)C(=O)N1C | 4 | 57 | 29 | 652 | 57 | -89.27299 | 30.166 | 298.15 | 0.209 | 11.283 | -3.364 |
V.i.I.Mef | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 77 | 35 | 4,959 | 1,191 | -107.36527 | 6.335 | 298.15 | 0.437 | 14.321 | -4.27 |
f.V.A.Y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 67 | 35 | 1,325 | 265 | -104.16514 | 29.622 | 298.15 | 0.468 | 12.061 | -3.596 |
Q.T.F.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 38 | 1,282 | 537 | -113.81284 | 24.692 | 298.15 | 0.593 | 9.698 | -2.892 |
Q.P.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 556 | 83 | -88.46732 | 81.69 | 298.15 | 0.282 | 7.656 | -2.283 |
F.P.w.C | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 69 | 38 | 819 | 617 | -110.06214 | 6.516 | 298.15 | 0.998 | 10.149 | -3.026 |
C.y.L.P | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 33 | 2,426 | 921 | -101.00979 | 14.022 | 298.15 | 0.87 | 11.912 | -3.552 |
C.S.A.Men | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 49 | 26 | 851 | 251 | -84.10848 | 47.039 | 298.15 | 0.626 | 7.961 | -2.374 |
Q.Men.Mev.W | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 77 | 40 | 1,634 | 618 | -121.75966 | 71.003 | 298.15 | 0.447 | 9.986 | -2.977 |
S.MeY.MeY.y | CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 80 | 44 | 2,406 | 892 | -131.25948 | 32.017 | 298.15 | 0.808 | 11.765 | -3.508 |
P.P.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 66 | 30 | 2,864 | 550 | -93.61412 | 12.466 | 298.15 | 0.606 | 13.714 | -4.089 |
Q.G.N.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 52 | 29 | 106 | 104 | -92.95907 | 21.647 | 298.15 | 0.528 | 4.812 | -1.435 |
Y.S.MeN.F | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 4 | 69 | 38 | 995 | 464 | -114.71712 | 14.318 | 298.15 | 0.667 | 10.225 | -3.048 |
N.A.Q.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 30 | 519 | 305 | -96.1267 | 24.995 | 298.15 | 0.642 | 7.091 | -2.114 |
C.S.V.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 45 | 23 | 338 | 118 | -74.44871 | 29.33 | 298.15 | 0.538 | 8.602 | -2.565 |
c.C.MeA.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 4 | 54 | 26 | 2,935 | 586 | -83.13243 | 11.94 | 298.15 | 0.782 | 13.66 | -4.073 |
MeA.MeG.N.P | C[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 51 | 26 | 240 | 17 | -82.13094 | 52.744 | 298.15 | 0.223 | 8.569 | -2.555 |
G.A.f.f | C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 57 | 31 | 351 | 113 | -90.58241 | 28.856 | 298.15 | 0.279 | 8.342 | -2.487 |
MeS.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)N(C)C1=O | 4 | 59 | 31 | 793 | 352 | -100.92558 | 58.025 | 298.15 | 0.678 | 7.717 | -2.301 |
F.A.C.Q | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 31 | 1,217 | 642 | -94.93581 | 20.692 | 298.15 | 0.783 | 8.507 | -2.536 |
C.MeG.P.c | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@H](CS)C(=O)N[C@@H](CS)C1=O | 4 | 46 | 24 | 546 | 239 | -75.78952 | 6.404 | 298.15 | 0.837 | 10.448 | -3.115 |
MeG.MeG.Meq.C | CN1CC(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)CC1=O | 4 | 51 | 26 | 1,157 | 135 | -83.21953 | 41.039 | 298.15 | 0.703 | 10.598 | -3.16 |
L.y.A.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 29 | 903 | 127 | -89.27579 | 19.031 | 298.15 | 0.429 | 12.457 | -3.714 |
Y.V.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 33 | 2,691 | 760 | -102.01867 | 18.906 | 298.15 | 0.639 | 13.531 | -4.034 |
t.s.T.S | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC1=O | 4 | 50 | 26 | 472 | 96 | -86.56595 | 56.89 | 298.15 | 0.539 | 7.289 | -2.173 |
C.N.N.W | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 36 | 227 | 227 | -109.17529 | 45.486 | 298.15 | 1.017 | 4.972 | -1.482 |
V.MeF.MeS.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 70 | 35 | 2,096 | 444 | -108.41756 | 41.222 | 298.15 | 0.285 | 11.258 | -3.357 |
MeV.A.Mey.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 72 | 34 | 4,578 | 138 | -105.10664 | 39.705 | 298.15 | 0.293 | 14.838 | -4.424 |
P.i.F.A | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 31 | 1,542 | 216 | -93.68373 | 20.374 | 298.15 | 0.619 | 12.827 | -3.824 |
q.W.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 61 | 33 | 1,325 | 618 | -99.43613 | 18.282 | 298.15 | 0.779 | 10.349 | -3.086 |
t.Mef.t.Q | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 35 | 2,821 | 803 | -109.32469 | 32.812 | 298.15 | 0.709 | 11.272 | -3.361 |
p.L.Mei.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 65 | 29 | 2,703 | 94 | -91.46987 | 31.734 | 298.15 | 0.585 | 13.954 | -4.16 |
L.A.MeA.y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC1=O | 4 | 63 | 31 | 3,182 | 532 | -95.60399 | 20.39 | 298.15 | 0.555 | 14.336 | -4.274 |
A.S.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 684 | 121 | -84.77276 | 43.917 | 298.15 | 0.342 | 11.096 | -3.308 |
A.P.P.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 25 | 117 | 55 | -77.86654 | 36.516 | 298.15 | 0.706 | 6.55 | -1.953 |
C.I.P.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 29 | 3,473 | 1,213 | -91.54237 | 19.896 | 298.15 | 0.992 | 12.57 | -3.748 |
MeY.n.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 65 | 35 | 2,321 | 1,106 | -108.5942 | 12.733 | 298.15 | 0.87 | 11.581 | -3.453 |
MeF.Mew.L.A | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 79 | 40 | 4,017 | 870 | -117.32558 | 29.583 | 298.15 | 0.507 | 14.427 | -4.302 |
I.T.P.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 29 | 1,816 | 465 | -91.35175 | 10.01 | 298.15 | 0.668 | 12.181 | -3.632 |
L.L.W.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 36 | 3,403 | 1,943 | -108.85092 | 10.3 | 298.15 | 0.957 | 13.101 | -3.906 |
MeQ.c.L.MeQ | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 70 | 34 | 2,922 | 827 | -108.70835 | 14.166 | 298.15 | 0.701 | 13.291 | -3.963 |
G.P.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 49 | 25 | 290 | 62 | -80.59746 | 60.109 | 298.15 | 0.516 | 7.105 | -2.118 |
L.MeY.MeY.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 78 | 40 | 4,699 | 1,593 | -120.98254 | 15.123 | 298.15 | 0.743 | 14.195 | -4.232 |
S.p.A.G | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 42 | 22 | 57 | 20 | -70.19626 | 44.584 | 298.15 | 0.339 | 4.925 | -1.468 |
C.I.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 51 | 25 | 1,681 | 502 | -80.78188 | 5.616 | 298.15 | 0.597 | 12.078 | -3.601 |
V.P.MeA.MeA | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 26 | 1,015 | 6 | -81.96689 | 28.42 | 298.15 | 0.288 | 13.244 | -3.949 |
Mec.I.W.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 38 | 1,382 | 549 | -115.34949 | 38.122 | 298.15 | 0.631 | 10.577 | -3.153 |
A.A.T.N | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 48 | 25 | 585 | 108 | -80.86847 | 48.104 | 298.15 | 0.541 | 9.813 | -2.926 |
V.S.S.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 28 | 609 | 291 | -91.2628 | 46.839 | 298.15 | 0.59 | 7.849 | -2.34 |
Met.Y.G.S | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 4 | 56 | 30 | 1,288 | 402 | -94.23119 | 17.762 | 298.15 | 0.733 | 11.131 | -3.319 |
I.I.Q.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 75 | 36 | 3,229 | 1,144 | -110.68921 | 46.249 | 298.15 | 0.564 | 12.024 | -3.585 |
F.N.Y.G | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 35 | 709 | 381 | -104.3189 | 22.106 | 298.15 | 1.185 | 9.722 | -2.899 |
N.n.MeQ.n | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 4 | 62 | 34 | 930 | 633 | -108.95441 | 19.422 | 298.15 | 0.89 | 8.42 | -2.511 |
p.F.q.P | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 34 | 568 | 346 | -102.34326 | 14.455 | 298.15 | 0.863 | 8.112 | -2.418 |
V.MeC.F.MeC | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 4 | 64 | 32 | 3,514 | 632 | -98.02085 | 15.493 | 298.15 | 0.576 | 13.824 | -4.122 |
I.S.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 48 | 24 | 686 | 207 | -77.61257 | 19.508 | 298.15 | 0.64 | 9.758 | -2.909 |
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