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.I.G.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 44 | 22 | 280 | 65 | -71.20101 | 41.288 | 298.15 | 0.505 | 7.817 | -2.331 |
t.Mev.N.W | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 71 | 37 | 2,403 | 968 | -112.99695 | 36.313 | 298.15 | 0.577 | 12.043 | -3.591 |
C.I.MeN.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 69 | 32 | 4,347 | 1,192 | -102.20926 | 43.201 | 298.15 | 0.409 | 12.376 | -3.69 |
P.c.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 33 | 2,160 | 1,008 | -101.00766 | 16.23 | 298.15 | 0.861 | 11.736 | -3.499 |
L.G.F.Mef | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 69 | 35 | 2,431 | 415 | -103.24902 | 15.224 | 298.15 | 0.567 | 14.158 | -4.221 |
I.G.MeI.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)CNC1=O | 4 | 68 | 32 | 2,563 | 543 | -97.85579 | 34.659 | 298.15 | 0.372 | 13.22 | -3.942 |
P.V.G.MeW | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC1=O | 4 | 64 | 33 | 776 | 144 | -98.25882 | 21.606 | 298.15 | 0.569 | 11.179 | -3.333 |
F.V.p.V | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 1,625 | 294 | -96.85842 | 32.901 | 298.15 | 0.348 | 11.328 | -3.378 |
V.S.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 27 | 1,105 | 363 | -87.11518 | 15.233 | 298.15 | 0.547 | 11.196 | -3.338 |
V.T.Q.L | 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(C)C)NC1=O | 4 | 66 | 31 | 2,260 | 618 | -99.87159 | 35.687 | 298.15 | 0.421 | 11.867 | -3.538 |
W.A.C.Y | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 37 | 1,475 | 899 | -108.81474 | 6.667 | 298.15 | 1.015 | 11.977 | -3.571 |
f.Mef.s.N | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 4 | 68 | 37 | 1,256 | 393 | -110.64123 | 14.395 | 298.15 | 0.699 | 11.128 | -3.318 |
W.F.N.P | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 72 | 40 | 574 | 420 | -116.48363 | 21.878 | 298.15 | 0.914 | 7.459 | -2.224 |
W.V.N.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 34 | 757 | 199 | -102.60229 | 52.763 | 298.15 | 0.446 | 9.159 | -2.731 |
Y.C.C.C | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 4 | 54 | 30 | 1,377 | 1,076 | -92.67081 | 1.715 | 298.15 | 0.979 | 12.738 | -3.798 |
F.Y.a.P | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 35 | 765 | 293 | -103.15412 | 13.972 | 298.15 | 0.669 | 10.725 | -3.198 |
y.y.S.P | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]1Cc1ccc(O)cc1 | 4 | 67 | 37 | 829 | 414 | -111.29678 | 12.489 | 298.15 | 0.972 | 9.57 | -2.853 |
V.F.P.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 37 | 1,837 | 594 | -109.48677 | 26.284 | 298.15 | 0.91 | 11.648 | -3.473 |
MeY.MeY.L.MeY | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 91 | 47 | 6,441 | 1,733 | -139.8676 | 2.31 | 298.15 | 0.726 | 15.423 | -4.598 |
MeS.MeS.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 63 | 29 | 3,270 | 404 | -94.26421 | 38.19 | 298.15 | 0.459 | 13.116 | -3.91 |
N.T.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 29 | 121 | 33 | -93.7024 | 82.92 | 298.15 | 0.213 | 5.452 | -1.626 |
a.I.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 38 | 1,947 | 597 | -110.99598 | 13.454 | 298.15 | 0.753 | 12.459 | -3.715 |
Q.W.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 72 | 40 | 1,466 | 977 | -118.39977 | 20.911 | 298.15 | 0.798 | 9.343 | -2.786 |
C.MeI.MeG.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N1C | 4 | 65 | 29 | 3,295 | 275 | -92.54926 | 21.954 | 298.15 | 0.506 | 13.97 | -4.165 |
F.I.S.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 30 | 1,094 | 241 | -92.42397 | 20.767 | 298.15 | 0.38 | 11.818 | -3.524 |
MeW.S.MeW.Mes | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CO | 4 | 79 | 43 | 3,041 | 916 | -126.85906 | 14.189 | 298.15 | 0.54 | 12.235 | -3.648 |
Y.w.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 44 | 892 | 763 | -131.23211 | 8.779 | 298.15 | 1.068 | 9.792 | -2.919 |
P.Mef.C.Mef | CN1C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 4 | 71 | 37 | 2,014 | 295 | -108.65042 | 9.035 | 298.15 | 0.61 | 13.762 | -4.103 |
G.F.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 65 | 31 | 2,026 | 521 | -94.69446 | 25.491 | 298.15 | 0.493 | 12.992 | -3.874 |
G.T.s.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 4 | 52 | 28 | 442 | 160 | -86.99158 | 36.571 | 298.15 | 0.714 | 7.949 | -2.37 |
Meq.Y.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 80 | 41 | 4,320 | 2,251 | -123.32077 | 31.833 | 298.15 | 0.819 | 12.077 | -3.601 |
L.V.S.q | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 30 | 2,041 | 641 | -96.70288 | 36.524 | 298.15 | 0.392 | 11.309 | -3.372 |
Y.t.MeV.W | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 78 | 41 | 2,596 | 860 | -122.30408 | 49.814 | 298.15 | 0.449 | 11.429 | -3.408 |
I.Mef.MeC.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 66 | 32 | 2,664 | 269 | -97.93504 | 17.955 | 298.15 | 0.47 | 13.557 | -4.042 |
I.Y.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 34 | 3,264 | 1,301 | -105.18353 | 8.22 | 298.15 | 0.746 | 14.008 | -4.177 |
i.MeL.Mev.c | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 71 | 31 | 5,727 | 1,301 | -98.88055 | 7.564 | 298.15 | 0.468 | 15.102 | -4.503 |
S.y.Q.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 71 | 36 | 3,503 | 1,569 | -112.49998 | 16.573 | 298.15 | 0.824 | 12.232 | -3.647 |
G.Mei.S.G | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N1C | 4 | 47 | 23 | 544 | 61 | -74.36451 | 47.167 | 298.15 | 0.463 | 9.518 | -2.838 |
L.s.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC1=O | 4 | 63 | 30 | 3,357 | 1,348 | -96.69846 | 4.722 | 298.15 | 0.629 | 14.02 | -4.18 |
Y.S.l.MeT | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 68 | 34 | 2,977 | 820 | -106.90078 | 13.034 | 298.15 | 0.769 | 13.376 | -3.988 |
Mev.C.i.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 4 | 59 | 27 | 2,770 | 407 | -86.2218 | 15.509 | 298.15 | 0.537 | 14.02 | -4.18 |
Y.Y.C.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 77 | 44 | 1,160 | 813 | -127.78054 | 11.768 | 298.15 | 1.08 | 10.625 | -3.168 |
l.Men.MeG.P | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 60 | 29 | 1,424 | 65 | -91.62714 | 37.665 | 298.15 | 0.432 | 11.711 | -3.492 |
Mei.A.A.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 63 | 31 | 2,215 | 339 | -95.60473 | 21.165 | 298.15 | 0.4 | 13.469 | -4.016 |
V.V.S.MeW | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 4 | 70 | 35 | 2,565 | 561 | -106.50117 | 25.627 | 298.15 | 0.505 | 12.486 | -3.723 |
Meq.Y.Mef.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CCC(N)=O | 4 | 75 | 40 | 5,787 | 1,774 | -120.23602 | 10.415 | 298.15 | 0.999 | 13.661 | -4.073 |
N.N.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 1,117 | 412 | -92.79561 | 18.024 | 298.15 | 0.358 | 10.347 | -3.085 |
s.W.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 36 | 2,918 | 1,357 | -109.66981 | 21.619 | 298.15 | 0.7 | 13.034 | -3.886 |
N.F.V.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 35 | 820 | 364 | -107.68714 | 44.235 | 298.15 | 0.337 | 8.255 | -2.461 |
G.Men.S.F | CN1C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]1CC(N)=O | 4 | 55 | 30 | 594 | 199 | -92.58289 | 25.365 | 298.15 | 0.594 | 8.276 | -2.467 |
Y.V.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 34 | 3,020 | 828 | -104.09592 | 8.287 | 298.15 | 0.756 | 13.105 | -3.907 |
P.A.MeS.t | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 52 | 26 | 1,460 | 223 | -83.76049 | 16.943 | 298.15 | 0.615 | 11.985 | -3.573 |
Mey.V.s.Mef | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)NC1=O | 4 | 74 | 38 | 2,978 | 785 | -114.55089 | 36.811 | 298.15 | 0.555 | 13.008 | -3.878 |
N.I.N.q | CC[C@H](C)[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 | 64 | 33 | 1,898 | 1,072 | -105.62753 | 25.523 | 298.15 | 0.855 | 9.944 | -2.965 |
l.MeS.G.MeQ | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](CO)N(C)C1=O | 4 | 60 | 29 | 2,635 | 479 | -93.53032 | 49.219 | 298.15 | 0.707 | 11.248 | -3.354 |
Y.F.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 36 | 2,563 | 828 | -107.40643 | 11.568 | 298.15 | 0.866 | 13.537 | -4.036 |
V.S.Men.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 2,583 | 1,054 | -106.16085 | 14.073 | 298.15 | 0.579 | 12.379 | -3.691 |
T.L.Q.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 72 | 33 | 1,811 | 209 | -106.20675 | 40.279 | 298.15 | 0.216 | 11.321 | -3.375 |
P.G.I.N | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 558 | 162 | -85.29263 | 26.663 | 298.15 | 0.398 | 8.323 | -2.482 |
MeC.Y.W.a | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 4 | 69 | 38 | 2,363 | 988 | -111.98105 | 14.6 | 298.15 | 0.895 | 12.557 | -3.744 |
N.Men.L.A | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 2,222 | 681 | -95.96208 | 16.536 | 298.15 | 0.654 | 12.387 | -3.693 |
W.N.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 43 | 1,207 | 929 | -126.12887 | 12.685 | 298.15 | 0.989 | 9.598 | -2.862 |
MeV.T.MeL.A | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 65 | 29 | 3,569 | 123 | -93.37293 | 32.255 | 298.15 | 0.397 | 14.152 | -4.219 |
C.F.S.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 64 | 32 | 2,197 | 604 | -98.83646 | 18.569 | 298.15 | 0.675 | 12.359 | -3.685 |
L.MeS.S.Mes | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C1=O | 4 | 58 | 28 | 2,288 | 515 | -91.9942 | 48.074 | 298.15 | 0.561 | 10.75 | -3.205 |
c.W.N.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 39 | 907 | 786 | -114.40097 | 25.632 | 298.15 | 1.064 | 7.648 | -2.28 |
F.A.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 29 | 1,592 | 151 | -88.36289 | 18.051 | 298.15 | 0.473 | 13.046 | -3.89 |
T.L.Q.MeY | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 37 | 3,978 | 1,586 | -115.66727 | 29.722 | 298.15 | 0.578 | 12.85 | -3.831 |
MeS.T.c.A | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 49 | 25 | 1,164 | 226 | -81.68351 | 37.551 | 298.15 | 0.564 | 10.307 | -3.073 |
Y.Mei.I.P | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 76 | 36 | 4,818 | 928 | -110.42561 | 15.92 | 298.15 | 0.739 | 14.712 | -4.387 |
Y.V.Y.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 765 | 247 | -105.07149 | 31.907 | 298.15 | 0.449 | 10.688 | -3.187 |
V.MeY.MeY.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 83 | 41 | 5,211 | 1,168 | -124.06886 | 13.494 | 298.15 | 0.764 | 14.554 | -4.339 |
I.Meq.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 72 | 33 | 4,506 | 1,422 | -104.2887 | 28.589 | 298.15 | 0.599 | 12.692 | -3.784 |
V.MeC.C.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 63 | 29 | 4,913 | 826 | -92.62918 | 8.254 | 298.15 | 0.528 | 14.497 | -4.322 |
MeF.MeC.MeS.A | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 61 | 31 | 2,724 | 445 | -95.66473 | 47.954 | 298.15 | 0.592 | 12.379 | -3.691 |
S.Y.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 29 | 294 | 150 | -91.06584 | 42.332 | 298.15 | 0.34 | 6.401 | -1.909 |
F.s.V.s | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 4 | 58 | 30 | 748 | 192 | -93.32784 | 50.345 | 298.15 | 0.483 | 8.721 | -2.6 |
L.Q.S.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 1,466 | 600 | -95.69387 | 47.732 | 298.15 | 0.859 | 8.711 | -2.597 |
F.N.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 41 | 2,266 | 1,465 | -120.65316 | 17.483 | 298.15 | 0.834 | 11.635 | -3.469 |
Meq.A.A.F | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 31 | 2,179 | 564 | -94.85575 | 41.877 | 298.15 | 0.609 | 11.373 | -3.391 |
MeI.y.V.W | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 83 | 42 | 6,462 | 2,714 | -124.56606 | 4.72 | 298.15 | 0.638 | 14.891 | -4.44 |
W.MeA.S.Mew | C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 75 | 41 | 3,176 | 1,190 | -119.63024 | 11.244 | 298.15 | 0.746 | 13.315 | -3.97 |
Meq.S.V.y | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 2,762 | 970 | -109.33038 | 19.195 | 298.15 | 0.784 | 11.855 | -3.534 |
MeF.L.C.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 77 | 40 | 4,372 | 1,997 | -117.40363 | 13.522 | 298.15 | 0.936 | 14.053 | -4.19 |
S.V.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 29 | 1,726 | 431 | -93.53331 | 35.849 | 298.15 | 0.482 | 11.3 | -3.369 |
q.P.w.MeA | C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 68 | 36 | 1,491 | 634 | -107.92947 | 22.293 | 298.15 | 0.699 | 9.689 | -2.889 |
G.V.MeC.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 56 | 26 | 2,174 | 224 | -83.05256 | 14.001 | 298.15 | 0.425 | 13.171 | -3.927 |
I.Q.A.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 33 | 1,989 | 551 | -101.18966 | 32.955 | 298.15 | 0.593 | 11.615 | -3.463 |
Y.F.t.A | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 1,177 | 331 | -105.06297 | 18.267 | 298.15 | 0.678 | 11.389 | -3.396 |
F.Mew.MeN.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 86 | 44 | 6,422 | 1,613 | -130.15115 | 10.498 | 298.15 | 0.625 | 15.417 | -4.597 |
I.C.S.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 1,974 | 631 | -95.67007 | 9.723 | 298.15 | 0.595 | 12.001 | -3.578 |
V.T.Q.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 34 | 900 | 338 | -105.2585 | 47.68 | 298.15 | 0.421 | 10.05 | -2.996 |
T.C.P.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 59 | 31 | 1,190 | 509 | -94.66538 | 20.792 | 298.15 | 1.048 | 10.186 | -3.037 |
f.l.A.Men | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 4 | 66 | 33 | 2,652 | 408 | -101.18835 | 31.095 | 298.15 | 0.67 | 13.211 | -3.939 |
MeV.G.F.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 68 | 32 | 3,732 | 211 | -97.85594 | 47.975 | 298.15 | 0.608 | 14.312 | -4.267 |
s.G.C.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](CO)NC1=O | 4 | 48 | 24 | 819 | 291 | -77.61305 | 18.012 | 298.15 | 0.621 | 9.851 | -2.937 |
P.T.Q.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 30 | 517 | 255 | -94.68599 | 7.921 | 298.15 | 0.593 | 9.21 | -2.746 |
w.N.Men.MeY | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1CC(N)=O | 4 | 79 | 44 | 3,073 | 1,401 | -131.22395 | 12.852 | 298.15 | 0.872 | 11.933 | -3.558 |
C.a.MeQ.F | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 61 | 32 | 2,295 | 818 | -98.10087 | 27.692 | 298.15 | 0.934 | 11.309 | -3.372 |
G.G.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)CNC1=O | 4 | 40 | 20 | 147 | 17 | -63.97207 | 95.182 | 298.15 | 0.046 | 6.802 | -2.028 |
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