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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
w.L.L.P | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 37 | 5,288 | 2,285 | -110.92853 | 15.25 | 298.15 | 0.875 | 13.939 | -4.156 |
G.T.A.G | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC1=O | 4 | 38 | 20 | 130 | 22 | -64.87143 | 94.591 | 298.15 | 0.122 | 4.884 | -1.456 |
N.W.MeN.MeF | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 78 | 43 | 1,735 | 565 | -127.15244 | 13.518 | 298.15 | 0.575 | 11.643 | -3.471 |
Q.T.L.F | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 35 | 2,517 | 778 | -108.42575 | 25.814 | 298.15 | 0.52 | 11.493 | -3.427 |
q.F.A.Men | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 64 | 34 | 950 | 264 | -104.51828 | 32.256 | 298.15 | 0.755 | 10.52 | -3.136 |
N.I.L.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 30 | 2,139 | 808 | -96.69729 | 29.497 | 298.15 | 0.756 | 11.962 | -3.566 |
l.l.P.N | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O | 4 | 66 | 31 | 2,867 | 1,015 | -97.96168 | 17.428 | 298.15 | 0.58 | 12.638 | -3.768 |
V.Q.Q.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 39 | 958 | 538 | -118.59985 | 34.363 | 298.15 | 0.796 | 9.154 | -2.729 |
MeY.G.G.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 59 | 33 | 513 | 203 | -98.73318 | 20.393 | 298.15 | 0.618 | 9.359 | -2.79 |
w.N.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 38 | 1,601 | 1,026 | -115.43061 | 20.599 | 298.15 | 0.803 | 10.195 | -3.04 |
S.W.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 1,203 | 857 | -112.99802 | 40.231 | 298.15 | 0.766 | 8.741 | -2.606 |
N.y.V.Y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 39 | 2,230 | 914 | -117.90136 | 9.769 | 298.15 | 0.817 | 12.74 | -3.798 |
Y.C.G.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 4 | 61 | 31 | 2,715 | 687 | -95.682 | 29.641 | 298.15 | 0.885 | 12.326 | -3.675 |
MeA.MeG.L.A | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC1=O | 4 | 52 | 24 | 1,572 | 47 | -76.63837 | 18.675 | 298.15 | 0.167 | 13.86 | -4.132 |
MeN.S.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 58 | 30 | 784 | 177 | -96.86097 | 63.833 | 298.15 | 0.525 | 8.877 | -2.647 |
P.Q.f.MeI | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 73 | 36 | 2,188 | 469 | -109.68159 | 18.393 | 298.15 | 0.464 | 12.032 | -3.587 |
P.V.Mev.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 65 | 29 | 1,618 | 64 | -91.46604 | 64.047 | 298.15 | 0.384 | 12.319 | -3.673 |
T.P.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 27 | 2,086 | 256 | -86.03044 | 22.277 | 298.15 | 0.694 | 12.115 | -3.612 |
F.S.W.P | 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 | 611 | 421 | -110.87965 | 14.35 | 298.15 | 1.065 | 8.804 | -2.625 |
F.Y.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 45 | 3,788 | 1,917 | -129.95996 | 19.798 | 298.15 | 1.44 | 12.978 | -3.869 |
I.MeQ.MeI.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 81 | 37 | 7,241 | 1,576 | -118.11989 | 22.635 | 298.15 | 0.523 | 14.487 | -4.319 |
f.MeW.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 3,107 | 1,256 | -114.23681 | 13.73 | 298.15 | 0.726 | 13.132 | -3.915 |
MeA.Q.Mev.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 68 | 31 | 3,110 | 143 | -98.96356 | 29.704 | 298.15 | 0.597 | 13.703 | -4.086 |
C.MeF.V.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 3,622 | 1,529 | -114.23742 | 17.284 | 298.15 | 0.718 | 12.955 | -3.863 |
F.Y.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 34 | 816 | 207 | -100.99526 | 39.885 | 298.15 | 0.653 | 10.486 | -3.126 |
C.q.MeF.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 32 | 1,998 | 667 | -98.102 | 25.075 | 298.15 | 0.751 | 10.502 | -3.131 |
V.MeQ.P.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 61 | 30 | 1,347 | 233 | -95.69392 | 29.305 | 298.15 | 0.699 | 11.011 | -3.283 |
Mew.Mef.MeA.p | C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 77 | 40 | 2,069 | 273 | -116.30973 | 55.536 | 298.15 | 0.541 | 12.403 | -3.698 |
MeT.MeT.T.Mey | C[C@@H](O)[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](Cc2ccc(O)cc2)N(C)C1=O | 4 | 72 | 36 | 3,654 | 744 | -114.1302 | 23.746 | 298.15 | 0.355 | 13.948 | -4.159 |
S.V.Mew.MeS | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 68 | 35 | 1,372 | 427 | -107.39485 | 62.599 | 298.15 | 0.393 | 9.97 | -2.972 |
S.S.G.Y | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 50 | 28 | 294 | 201 | -87.89557 | 24.56 | 298.15 | 0.633 | 6.288 | -1.875 |
Mel.N.Q.P | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 67 | 33 | 595 | 88 | -104.46127 | 22.563 | 298.15 | 0.416 | 10.4 | -3.101 |
S.Mef.A.c | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CS)NC1=O | 4 | 55 | 29 | 1,272 | 295 | -89.33829 | 21.022 | 298.15 | 0.742 | 11.093 | -3.307 |
MeA.S.y.Y | C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 66 | 36 | 1,471 | 344 | -109.13641 | 10.921 | 298.15 | 0.643 | 11.489 | -3.426 |
Y.MeF.MeF.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 41 | 2,928 | 345 | -119.04444 | 21.548 | 298.15 | 0.6 | 14.078 | -4.197 |
w.S.Q.MeW | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 79 | 44 | 2,271 | 1,686 | -129.29196 | 9.166 | 298.15 | 1.075 | 10.533 | -3.14 |
P.N.W.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 36 | 187 | 179 | -106.91577 | 11.705 | 298.15 | 0.608 | 6.299 | -1.878 |
T.W.V.Mey | CC(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 | 78 | 41 | 3,752 | 1,605 | -122.30215 | 15.893 | 298.15 | 0.716 | 13.426 | -4.003 |
q.F.S.F | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 37 | 997 | 625 | -110.6431 | 17.063 | 298.15 | 0.979 | 9.547 | -2.846 |
Q.Q.N.A | C[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 | 58 | 31 | 147 | 100 | -99.29684 | 50.322 | 298.15 | 0.303 | 4.562 | -1.36 |
T.Mef.W.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 78 | 41 | 3,545 | 925 | -122.29116 | 24.987 | 298.15 | 0.408 | 13.56 | -4.043 |
W.G.A.Q | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 32 | 707 | 462 | -96.26471 | 13.427 | 298.15 | 1.039 | 9.654 | -2.878 |
Y.s.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 33 | 1,892 | 477 | -102.83917 | 32.56 | 298.15 | 0.448 | 11.99 | -3.575 |
y.V.G.W | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 68 | 37 | 1,281 | 482 | -108.73996 | 16.272 | 298.15 | 0.747 | 11.736 | -3.499 |
y.Men.MeL.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 82 | 39 | 6,855 | 1,147 | -121.099 | 38.028 | 298.15 | 0.675 | 14.284 | -4.259 |
F.T.C.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 1,722 | 442 | -92.5063 | 19.124 | 298.15 | 0.404 | 12.201 | -3.638 |
f.V.MeF.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 78 | 38 | 3,014 | 400 | -112.75094 | 48.142 | 298.15 | 0.356 | 13.289 | -3.962 |
T.A.N.G | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 45 | 24 | 254 | 96 | -77.69981 | 34.381 | 298.15 | 0.417 | 7.078 | -2.11 |
MeV.Mel.G.G | CC(C)C[C@@H]1C(=O)NCC(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 4 | 55 | 25 | 1,380 | 31 | -79.80272 | 57.826 | 298.15 | 0.248 | 12.394 | -3.695 |
I.A.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 64 | 28 | 2,896 | 138 | -89.30939 | 16.961 | 298.15 | 0.649 | 14.718 | -4.388 |
P.C.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 27 | 2,444 | 1,025 | -85.29042 | 29.11 | 298.15 | 1.245 | 10.752 | -3.206 |
S.G.G.W | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN1 | 4 | 49 | 28 | 194 | 193 | -84.32859 | 15.658 | 298.15 | 0.762 | 6.239 | -1.86 |
Y.i.c.I | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O | 4 | 70 | 34 | 3,753 | 1,251 | -105.18363 | 14.015 | 298.15 | 0.869 | 13.571 | -4.046 |
L.T.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 30 | 2,667 | 309 | -96.5441 | 52.013 | 298.15 | 0.511 | 13.39 | -3.992 |
f.MeW.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 73 | 38 | 2,202 | 778 | -110.99036 | 31.949 | 298.15 | 0.756 | 12.526 | -3.735 |
MeG.Y.F.P | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C1=O | 4 | 65 | 35 | 618 | 182 | -103.15118 | 12.314 | 298.15 | 0.673 | 10.991 | -3.277 |
W.Y.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 75 | 40 | 3,083 | 1,711 | -118.31638 | 11.114 | 298.15 | 1.013 | 12.333 | -3.677 |
L.N.A.W | CC(C)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 | 67 | 35 | 1,760 | 1,064 | -105.76446 | 18.86 | 298.15 | 0.638 | 11.497 | -3.428 |
Mec.Q.A.s | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)NC1=O | 4 | 52 | 27 | 1,194 | 404 | -87.27733 | 33.003 | 298.15 | 0.741 | 9.053 | -2.699 |
A.I.G.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 57 | 29 | 1,104 | 287 | -89.27131 | 30.418 | 298.15 | 0.44 | 11.346 | -3.383 |
Mef.V.Mes.N | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 67 | 34 | 2,311 | 264 | -105.25511 | 65.497 | 298.15 | 0.424 | 11.974 | -3.57 |
I.T.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 32 | 3,297 | 1,168 | -103.03494 | 57.221 | 298.15 | 0.554 | 11.097 | -3.308 |
I.Met.P.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 64 | 30 | 1,871 | 184 | -94.52012 | 22.373 | 298.15 | 0.468 | 12.274 | -3.659 |
L.N.F.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 34 | 3,453 | 919 | -104.35704 | 16.275 | 298.15 | 0.748 | 13.337 | -3.977 |
MeI.I.Mew.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 91 | 44 | 6,953 | 1,185 | -129.98446 | 43.706 | 298.15 | 0.52 | 14.957 | -4.459 |
F.C.q.S | NC(=O)CC[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 32 | 1,247 | 975 | -98.99927 | 14.8 | 298.15 | 1.34 | 9.663 | -2.881 |
Mel.t.C.S | CC(C)C[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 58 | 28 | 2,027 | 568 | -91.17902 | 10.754 | 298.15 | 0.507 | 12.817 | -3.821 |
T.F.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 1,561 | 353 | -100.91666 | 27.339 | 298.15 | 0.534 | 11.683 | -3.483 |
P.C.MeG.MeW | CN1CC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C1=O | 4 | 62 | 33 | 703 | 202 | -98.34909 | 24.019 | 298.15 | 0.715 | 9.594 | -2.86 |
Q.G.I.MeG | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C1=O | 4 | 53 | 26 | 1,917 | 501 | -83.13341 | 18.613 | 298.15 | 0.538 | 11.28 | -3.363 |
MeN.MeA.MeA.L | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 62 | 29 | 3,330 | 130 | -92.63308 | 10.637 | 298.15 | 0.392 | 15.139 | -4.514 |
W.N.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 42 | 902 | 724 | -123.98179 | 9.045 | 298.15 | 1.132 | 9.946 | -2.965 |
MeV.C.l.T | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 3,039 | 461 | -93.45619 | 29.849 | 298.15 | 0.568 | 13.369 | -3.986 |
MeS.MeC.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 34 | 3,595 | 1,313 | -106.07612 | 13.33 | 298.15 | 0.531 | 13.551 | -4.04 |
V.MeQ.C.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 64 | 32 | 1,405 | 685 | -102.3761 | 41.389 | 298.15 | 0.493 | 9.952 | -2.967 |
W.MeF.S.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 82 | 46 | 2,019 | 1,303 | -131.3519 | 15.841 | 298.15 | 1.067 | 10.794 | -3.218 |
Mev.I.Mev.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 76 | 32 | 4,788 | 165 | -101.98001 | 43.652 | 298.15 | 0.382 | 15.142 | -4.515 |
P.V.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 33 | 4,165 | 910 | -100.01833 | 18.953 | 298.15 | 0.713 | 13.528 | -4.033 |
A.P.Y.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 31 | 375 | 153 | -93.59168 | 31.926 | 298.15 | 0.882 | 8.781 | -2.618 |
a.Q.F.Mef | C[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 37 | 1,439 | 241 | -109.74547 | 33.998 | 298.15 | 0.624 | 11.18 | -3.333 |
C.P.Q.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 64 | 31 | 2,449 | 717 | -98.03783 | 15.21 | 298.15 | 0.632 | 12.315 | -3.672 |
Meq.A.c.Meq | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 61 | 31 | 1,468 | 251 | -99.20969 | 35.194 | 298.15 | 0.701 | 10.973 | -3.272 |
Men.MeT.q.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 70 | 34 | 2,201 | 401 | -109.52725 | 34.737 | 298.15 | 0.293 | 12.285 | -3.663 |
t.C.P.Y | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 60 | 32 | 1,436 | 776 | -98.74277 | 9.244 | 298.15 | 1.087 | 11.567 | -3.449 |
V.s.MeN.s | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CO)NC1=O | 4 | 55 | 28 | 1,404 | 468 | -91.26158 | 34.056 | 298.15 | 0.568 | 10.354 | -3.087 |
T.P.Q.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 29 | 668 | 383 | -93.42596 | 17.573 | 298.15 | 0.642 | 7.79 | -2.323 |
N.G.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 46 | 26 | 166 | 165 | -83.37319 | 28.574 | 298.15 | 0.677 | 4.758 | -1.419 |
A.S.N.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 30 | 494 | 226 | -92.58444 | 28.28 | 298.15 | 0.689 | 8.377 | -2.498 |
Y.S.y.MeS | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO | 4 | 67 | 37 | 1,404 | 678 | -113.19317 | 28.06 | 298.15 | 0.636 | 10.009 | -2.984 |
N.q.q.p | NC(=O)CC[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 62 | 33 | 751 | 747 | -104.61792 | 8.618 | 298.15 | 1.222 | 8.966 | -2.673 |
Mef.Mec.p.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 70 | 34 | 2,743 | 308 | -103.26027 | 27.459 | 298.15 | 0.595 | 12.819 | -3.822 |
c.F.l.S | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 2,435 | 865 | -95.67478 | 6.72 | 298.15 | 0.806 | 12.824 | -3.824 |
I.l.Mec.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 4 | 62 | 28 | 4,426 | 943 | -89.3848 | 22.848 | 298.15 | 0.716 | 13.724 | -4.092 |
S.p.Mei.p | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 61 | 29 | 1,095 | 190 | -91.34807 | 21.959 | 298.15 | 0.613 | 11.295 | -3.368 |
Q.Meq.N.P | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 65 | 34 | 734 | 417 | -107.78518 | 30.316 | 298.15 | 1.08 | 8.173 | -2.437 |
S.MeY.n.MeC | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 63 | 34 | 2,104 | 676 | -106.24209 | 23.855 | 298.15 | 0.947 | 10.596 | -3.159 |
V.n.S.MeY | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 65 | 34 | 2,790 | 753 | -106.1638 | 28.128 | 298.15 | 0.696 | 12.459 | -3.715 |
A.C.y.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 29 | 1,145 | 529 | -89.43095 | 5.69 | 298.15 | 0.8 | 11.936 | -3.559 |
N.MeW.MeW.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 78 | 43 | 2,147 | 779 | -125.22355 | 18.112 | 298.15 | 0.771 | 12.449 | -3.712 |
t.C.W.W | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 73 | 41 | 1,759 | 1,291 | -119.71615 | 14.401 | 298.15 | 1.269 | 10.282 | -3.065 |
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