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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
V.MeF.n.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 67 | 35 | 2,028 | 715 | -107.68361 | 30.776 | 298.15 | 0.721 | 12.078 | -3.601 |
Mew.a.MeW.Y | C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 85 | 47 | 1,637 | 298 | -134.53195 | 26.475 | 298.15 | 0.58 | 11.126 | -3.317 |
A.V.G.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 44 | 22 | 480 | 68 | -70.38655 | 28.369 | 298.15 | 0.491 | 9.887 | -2.948 |
L.S.Meq.a | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 60 | 29 | 2,059 | 612 | -93.53114 | 28.045 | 298.15 | 0.75 | 11.263 | -3.358 |
c.S.P.MeQ | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H]1CCC(N)=O | 4 | 56 | 29 | 1,551 | 952 | -92.59891 | 5.253 | 298.15 | 1.013 | 11.432 | -3.409 |
P.q.T.Meq | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 65 | 33 | 2,571 | 1,271 | -105.35567 | 22.96 | 298.15 | 1.05 | 10.807 | -3.222 |
N.P.Y.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 71 | 36 | 1,853 | 455 | -110.59453 | 24.674 | 298.15 | 0.754 | 11.766 | -3.508 |
F.A.W.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 73 | 38 | 2,393 | 584 | -110.99203 | 19.444 | 298.15 | 0.535 | 13.868 | -4.135 |
N.Mel.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 2,639 | 764 | -99.86462 | 34.129 | 298.15 | 0.526 | 11.818 | -3.524 |
A.I.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 50 | 24 | 572 | 69 | -75.62951 | 22.047 | 298.15 | 0.415 | 10.138 | -3.023 |
T.F.I.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 73 | 37 | 2,822 | 855 | -110.4838 | 15.435 | 298.15 | 0.507 | 12.966 | -3.866 |
T.F.P.Men | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 34 | 1,268 | 287 | -104.24635 | 14.751 | 298.15 | 0.6 | 11.192 | -3.337 |
P.Q.Mey.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 36 | 3,084 | 1,023 | -110.59288 | 10.084 | 298.15 | 0.785 | 12.81 | -3.819 |
L.Met.N.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 64 | 32 | 2,802 | 1,109 | -103.19368 | 8.496 | 298.15 | 0.763 | 12.552 | -3.742 |
I.I.F.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 37 | 5,291 | 1,655 | -113.85396 | 37.856 | 298.15 | 0.572 | 13.482 | -4.02 |
A.w.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 34 | 1,963 | 402 | -102.44261 | 24.11 | 298.15 | 0.566 | 13.181 | -3.93 |
W.Y.F.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 76 | 43 | 894 | 610 | -124.52086 | 22.55 | 298.15 | 1.139 | 9.529 | -2.841 |
Q.Y.MeV.C | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 68 | 35 | 2,300 | 811 | -108.51423 | 30.756 | 298.15 | 0.472 | 10.355 | -3.087 |
A.Y.C.n | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 31 | 1,097 | 553 | -95.84656 | 5.426 | 298.15 | 0.764 | 11.101 | -3.31 |
A.A.Q.T | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 51 | 26 | 773 | 129 | -84.03855 | 69.915 | 298.15 | 0.419 | 8.505 | -2.536 |
L.W.Mev.y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 42 | 6,579 | 2,198 | -124.57189 | 12.994 | 298.15 | 0.888 | 14.914 | -4.447 |
P.A.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 27 | 1,547 | 211 | -86.03183 | 36.145 | 298.15 | 0.753 | 11.909 | -3.551 |
Q.Men.Men.t | C[C@H](O)[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 34 | 1,950 | 610 | -109.68938 | 51.633 | 298.15 | 0.585 | 10.703 | -3.191 |
Men.Y.Mec.V | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 68 | 35 | 4,026 | 876 | -108.5145 | 12.484 | 298.15 | 0.711 | 13.937 | -4.155 |
MeQ.P.L.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 72 | 33 | 3,807 | 878 | -104.29527 | 37.132 | 298.15 | 0.575 | 12.616 | -3.761 |
y.Meq.MeN.MeV | CC(C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 77 | 39 | 5,260 | 1,451 | -121.25673 | 12.329 | 298.15 | 0.967 | 14.086 | -4.2 |
a.N.S.Q | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 28 | 425 | 229 | -90.53132 | 48.73 | 298.15 | 0.517 | 5.343 | -1.593 |
G.t.N.N | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 27 | 471 | 264 | -87.36007 | 37.556 | 298.15 | 0.918 | 7.207 | -2.149 |
Q.S.N.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 27 | 329 | 329 | -87.35891 | 27.455 | 298.15 | 1.127 | 6.345 | -1.892 |
W.s.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 1,867 | 1,076 | -103.4146 | 20.827 | 298.15 | 1.052 | 11.005 | -3.281 |
I.Q.Q.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 31 | 873 | 248 | -99.13461 | 57.788 | 298.15 | 0.54 | 8.75 | -2.609 |
S.Meq.P.Q | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 4 | 62 | 32 | 697 | 412 | -102.18504 | 26.471 | 298.15 | 0.766 | 7.391 | -2.204 |
y.T.N.I | 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](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 3,099 | 1,420 | -109.33175 | 14.747 | 298.15 | 0.71 | 13.079 | -3.899 |
MeS.A.Y.P | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 31 | 586 | 92 | -95.49775 | 18.452 | 298.15 | 0.536 | 10.391 | -3.098 |
P.N.Y.S | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 33 | 479 | 292 | -101.99177 | 8.821 | 298.15 | 0.64 | 8.349 | -2.489 |
L.C.V.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 28 | 2,949 | 279 | -89.38947 | 8.737 | 298.15 | 0.669 | 14.41 | -4.296 |
Mey.MeG.Mef.G | CN1CC(=O)N(C)[C@H](Cc2ccccc2)C(=O)NCC(=O)N(C)[C@H](Cc2ccc(O)cc2)C1=O | 4 | 64 | 34 | 1,066 | 94 | -100.99085 | 21.51 | 298.15 | 0.448 | 12.363 | -3.686 |
C.MeC.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 2,660 | 1,071 | -87.1909 | 12.947 | 298.15 | 0.832 | 12.985 | -3.872 |
S.S.t.F | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 30 | 566 | 241 | -94.22153 | 40.888 | 298.15 | 0.747 | 7.839 | -2.337 |
Mec.Mec.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 66 | 30 | 5,016 | 1,383 | -95.79619 | 12.433 | 298.15 | 0.573 | 13.48 | -4.019 |
C.Met.N.T | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 56 | 29 | 1,935 | 725 | -94.51159 | 17.249 | 298.15 | 0.852 | 11.716 | -3.493 |
G.F.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 65 | 36 | 1,074 | 622 | -105.55592 | 2.469 | 298.15 | 0.704 | 11.092 | -3.307 |
i.N.a.MeF | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 33 | 2,213 | 279 | -101.19276 | 36.774 | 298.15 | 0.334 | 12.349 | -3.682 |
Q.Y.p.L | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 36 | 3,519 | 1,872 | -110.59355 | 5.056 | 298.15 | 1.117 | 13.532 | -4.034 |
V.A.P.MeC | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 1,065 | 48 | -82.04915 | 12.507 | 298.15 | 0.457 | 12.543 | -3.74 |
V.y.MeI.W | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 83 | 42 | 4,205 | 1,268 | -124.56877 | 24.674 | 298.15 | 0.568 | 13.683 | -4.08 |
T.P.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 1,270 | 251 | -82.86135 | 26.553 | 298.15 | 0.667 | 11.335 | -3.38 |
V.F.A.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 1,333 | 257 | -88.44194 | 19.037 | 298.15 | 0.591 | 12.275 | -3.66 |
G.T.G.Met | C[C@H](O)[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1C | 4 | 45 | 23 | 481 | 52 | -75.2675 | 74.06 | 298.15 | 0.402 | 8.416 | -2.509 |
Y.Q.W.P | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 42 | 1,616 | 1,266 | -123.72478 | 9.558 | 298.15 | 1.388 | 10.696 | -3.189 |
MeY.P.MeG.I | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 67 | 33 | 2,243 | 179 | -100.92919 | 18.26 | 298.15 | 0.655 | 13.454 | -4.011 |
MeS.G.L.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 3,480 | 1,060 | -96.49819 | 11.951 | 298.15 | 0.813 | 13.487 | -4.021 |
P.T.V.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 915 | 103 | -82.86646 | 30.397 | 298.15 | 0.598 | 11.834 | -3.528 |
MeY.MeA.MeA.A | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 60 | 30 | 1,392 | 70 | -92.43424 | 81.727 | 298.15 | 0.219 | 13.044 | -3.889 |
F.S.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 36 | 668 | 391 | -105.55524 | 25.583 | 298.15 | 0.866 | 9.167 | -2.733 |
MeQ.s.MeY.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H]1CCC(N)=O | 4 | 66 | 35 | 1,631 | 571 | -110.22557 | 19.55 | 298.15 | 0.661 | 10.031 | -2.991 |
MeT.n.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 52 | 27 | 1,476 | 320 | -88.09566 | 36.852 | 298.15 | 0.597 | 10.209 | -3.044 |
N.T.Q.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 62 | 32 | 655 | 185 | -104.09995 | 46.132 | 298.15 | 0.412 | 9.059 | -2.701 |
l.Mey.C.V | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 70 | 34 | 4,127 | 1,147 | -105.18492 | 13.993 | 298.15 | 0.867 | 14.236 | -4.244 |
C.A.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 1,006 | 324 | -80.78044 | 14.392 | 298.15 | 0.51 | 10.803 | -3.221 |
Y.MeA.Meq.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 36 | 4,291 | 906 | -111.6003 | 23.38 | 298.15 | 0.559 | 13.577 | -4.048 |
f.F.t.Meq | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 74 | 39 | 3,250 | 954 | -116.97819 | 16.078 | 298.15 | 0.757 | 12.391 | -3.694 |
Q.I.L.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 32 | 1,135 | 335 | -101.13206 | 78.627 | 298.15 | 0.263 | 9.933 | -2.961 |
MeN.Mey.MeI.W | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 87 | 45 | 4,607 | 1,068 | -134.22779 | 35.115 | 298.15 | 0.601 | 13.273 | -3.957 |
W.L.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 35 | 2,613 | 937 | -105.6059 | 20.183 | 298.15 | 0.615 | 13.56 | -4.043 |
Y.Y.MeG.i | CC[C@@H](C)[C@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 3,811 | 1,206 | -111.40039 | 5.454 | 298.15 | 0.848 | 14.244 | -4.247 |
F.P.A.Y | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 679 | 230 | -103.15161 | 18.783 | 298.15 | 0.627 | 10.356 | -3.088 |
I.N.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 68 | 31 | 2,475 | 405 | -98.969 | 42.349 | 298.15 | 0.508 | 12.695 | -3.785 |
Y.L.MeL.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 79 | 38 | 7,559 | 3,614 | -117.93308 | 12.292 | 298.15 | 0.746 | 14.426 | -4.301 |
G.A.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 44 | 22 | 198 | 24 | -71.20542 | 84.701 | 298.15 | 0.223 | 7.627 | -2.274 |
MeQ.P.y.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CCC(N)=O | 4 | 66 | 35 | 1,025 | 431 | -107.50285 | 12.009 | 298.15 | 0.967 | 11.012 | -3.283 |
P.W.a.L | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 34 | 1,758 | 597 | -101.43112 | 15.781 | 298.15 | 0.922 | 11.994 | -3.576 |
Q.F.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 66 | 33 | 2,009 | 783 | -101.18961 | 39.234 | 298.15 | 0.612 | 11.234 | -3.349 |
T.C.W.I | 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)O)NC1=O | 4 | 68 | 35 | 2,546 | 1,082 | -106.58134 | 8.334 | 298.15 | 0.701 | 13.321 | -3.972 |
s.C.F.c | O=C1N[C@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccccc1 | 4 | 53 | 29 | 657 | 450 | -89.41319 | 8.752 | 298.15 | 0.994 | 9.546 | -2.846 |
T.MeS.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 49 | 25 | 744 | 130 | -82.499 | 67.64 | 298.15 | 0.47 | 8.901 | -2.654 |
G.I.G.MeV | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O | 4 | 52 | 24 | 1,084 | 83 | -76.63591 | 29.243 | 298.15 | 0.302 | 12.229 | -3.646 |
W.T.L.C | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 35 | 1,891 | 903 | -106.58459 | 19.985 | 298.15 | 0.966 | 12.384 | -3.692 |
Q.L.S.w | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 71 | 37 | 2,213 | 1,433 | -112.99869 | 16.81 | 298.15 | 0.764 | 10.466 | -3.121 |
MeI.MeA.F.Q | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 72 | 35 | 2,818 | 543 | -107.51755 | 26.256 | 298.15 | 0.333 | 13.49 | -4.022 |
P.MeS.Mey.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 35 | 3,279 | 681 | -108.15513 | 24.731 | 298.15 | 0.736 | 13.235 | -3.946 |
I.P.S.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 26 | 1,404 | 267 | -82.86055 | 15.537 | 298.15 | 0.565 | 11.438 | -3.41 |
F.L.W.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 42 | 1,647 | 1,015 | -123.82098 | 17.389 | 298.15 | 0.647 | 10.738 | -3.201 |
L.Q.A.F | CC(C)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 | 937 | 240 | -101.19359 | 59.156 | 298.15 | 0.413 | 9.247 | -2.757 |
N.Q.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 35 | 23 | 23 | -112.13034 | 69.347 | 298.15 | 0.287 | 1.688 | -0.503 |
Q.I.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 61 | 30 | 776 | 294 | -95.6947 | 38.31 | 298.15 | 0.468 | 7.839 | -2.337 |
W.Men.Mew.P | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CC(N)=O | 4 | 82 | 45 | 1,880 | 853 | -130.55246 | 37.339 | 298.15 | 1.191 | 10.314 | -3.075 |
G.W.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 35 | 96 | 95 | -105.9279 | 54.215 | 298.15 | 0.833 | 4.009 | -1.195 |
i.C.p.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 63 | 29 | 2,843 | 729 | -91.54479 | 16.558 | 298.15 | 0.64 | 13.091 | -3.903 |
Q.MeL.Mev.C | CC(C)C[C@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 69 | 32 | 4,502 | 817 | -102.21407 | 27.192 | 298.15 | 0.658 | 13.413 | -3.999 |
T.MeV.A.F | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 63 | 31 | 2,165 | 193 | -95.59464 | 28.562 | 298.15 | 0.206 | 12.894 | -3.844 |
T.C.A.w | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 1,778 | 819 | -97.08327 | 6.697 | 298.15 | 0.791 | 12.385 | -3.693 |
Q.I.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 66 | 31 | 3,395 | 1,319 | -99.05059 | 32.218 | 298.15 | 0.63 | 11.583 | -3.454 |
Y.Q.A.Met | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 65 | 34 | 3,068 | 1,054 | -106.16594 | 15.09 | 298.15 | 0.86 | 13.034 | -3.886 |
G.T.Q.N | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 52 | 28 | 296 | 165 | -90.53048 | 86.786 | 298.15 | 0.361 | 3.675 | -1.096 |
MeC.W.P.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 4 | 66 | 36 | 514 | 308 | -108.00694 | 31.517 | 298.15 | 0.819 | 7.222 | -2.153 |
L.C.Q.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 29 | 2,368 | 1,348 | -93.61052 | 7.449 | 298.15 | 0.79 | 11.004 | -3.281 |
F.W.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 72 | 40 | 1,547 | 887 | -118.38665 | 8.779 | 298.15 | 1.006 | 10.959 | -3.267 |
Y.N.MeY.P | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 73 | 40 | 1,782 | 755 | -120.05317 | 9.441 | 298.15 | 0.877 | 11.99 | -3.575 |
V.I.Men.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 76 | 38 | 4,890 | 2,088 | -115.26346 | 5.556 | 298.15 | 0.493 | 14.21 | -4.237 |
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