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.f.F.y | O=C1N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 72 | 40 | 1,511 | 543 | -115.96457 | 5.426 | 298.15 | 0.803 | 12.802 | -3.817 |
Q.Q.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 33 | 1,085 | 358 | -105.4699 | 67.962 | 298.15 | 0.293 | 10.474 | -3.123 |
Q.S.Y.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 38 | 1,144 | 785 | -114.71811 | 2.523 | 298.15 | 0.653 | 9.503 | -2.833 |
V.s.W.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 73 | 36 | 3,926 | 1,291 | -109.67171 | 12.163 | 298.15 | 0.577 | 13.495 | -4.024 |
q.Mes.Q.C | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CO | 4 | 59 | 31 | 598 | 368 | -100.10965 | 23.329 | 298.15 | 0.912 | 8.129 | -2.424 |
MeT.MeT.Y.Q | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 72 | 37 | 2,332 | 619 | -116.56654 | 35.671 | 298.15 | 0.456 | 12.071 | -3.599 |
N.c.c.s | NC(=O)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 4 | 47 | 26 | 898 | 854 | -84.18632 | 4.973 | 298.15 | 1.043 | 9.459 | -2.82 |
I.A.V.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 59 | 27 | 1,235 | 153 | -87.04319 | 49.009 | 298.15 | 0.324 | 11.705 | -3.49 |
A.S.A.Y | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 28 | 363 | 122 | -87.00256 | 33.789 | 298.15 | 0.217 | 8.127 | -2.423 |
Mec.Mec.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 71 | 36 | 2,538 | 1,392 | -108.92742 | 34.872 | 298.15 | 0.641 | 11.459 | -3.416 |
L.A.C.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 2,114 | 640 | -91.60727 | 8.638 | 298.15 | 0.671 | 13.506 | -4.027 |
N.A.N.T | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 28 | 363 | 112 | -90.53253 | 71.387 | 298.15 | 0.412 | 6.414 | -1.912 |
C.MeA.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 55 | 28 | 1,883 | 540 | -90.44791 | 25.088 | 298.15 | 0.546 | 10.719 | -3.196 |
F.Mey.G.A | C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 33 | 1,121 | 283 | -97.82157 | 23.212 | 298.15 | 0.57 | 11.924 | -3.555 |
W.MeL.V.W | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 86 | 44 | 4,409 | 2,154 | -128.23676 | 36.869 | 298.15 | 0.554 | 12.219 | -3.643 |
Men.I.Men.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 74 | 38 | 6,290 | 1,552 | -118.09444 | 9.245 | 298.15 | 0.963 | 14.502 | -4.324 |
Met.P.MeV.A | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 60 | 28 | 1,498 | 64 | -89.19456 | 23.587 | 298.15 | 0.204 | 13.05 | -3.891 |
MeY.T.Met.N | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 69 | 36 | 3,302 | 690 | -113.39796 | 21.988 | 298.15 | 0.571 | 13.215 | -3.94 |
A.L.G.y | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 57 | 29 | 919 | 211 | -89.27247 | 17.766 | 298.15 | 0.418 | 12.002 | -3.578 |
G.W.s.S | O=C1CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 53 | 30 | 304 | 299 | -91.56362 | 20.811 | 298.15 | 0.983 | 6.412 | -1.912 |
Y.S.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@@H](CO)C(=O)N1C | 4 | 76 | 36 | 4,582 | 1,165 | -112.33061 | 33.169 | 298.15 | 0.543 | 13.117 | -3.911 |
L.Meq.MeQ.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 73 | 35 | 2,246 | 645 | -112.69782 | 53.788 | 298.15 | 0.426 | 12.198 | -3.637 |
Men.G.L.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 62 | 29 | 3,615 | 999 | -92.62918 | 27.997 | 298.15 | 0.672 | 13.78 | -4.109 |
q.f.f.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 73 | 38 | 1,807 | 672 | -112.91646 | 53.51 | 298.15 | 0.742 | 10.414 | -3.105 |
T.S.i.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 1,674 | 765 | -107.40317 | 19.553 | 298.15 | 0.562 | 11.519 | -3.434 |
F.C.Mef.F | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 74 | 40 | 2,910 | 997 | -115.04781 | 8.298 | 298.15 | 0.701 | 13.431 | -4.005 |
N.Q.L.Men | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 67 | 34 | 2,377 | 1,150 | -108.79117 | 24.744 | 298.15 | 0.808 | 11.709 | -3.491 |
F.Q.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 39 | 1,639 | 847 | -117.89005 | 16.089 | 298.15 | 0.588 | 10.36 | -3.089 |
G.I.N.MeY | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 33 | 1,778 | 500 | -102.09658 | 17.273 | 298.15 | 0.463 | 11.987 | -3.574 |
I.MeN.W.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 84 | 45 | 2,587 | 1,454 | -131.56205 | 34.474 | 298.15 | 0.586 | 10.306 | -3.073 |
Q.T.MeL.C | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 31 | 3,623 | 1,025 | -99.94798 | 26.198 | 298.15 | 0.632 | 12.55 | -3.742 |
MeG.A.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CN(C)C1=O | 4 | 63 | 32 | 2,760 | 901 | -96.10224 | 8.313 | 298.15 | 0.54 | 13.501 | -4.025 |
w.MeA.Y.c | C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 69 | 38 | 2,590 | 1,239 | -111.97956 | 15.099 | 298.15 | 0.895 | 12.495 | -3.725 |
I.W.Q.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 43 | 3,980 | 2,109 | -126.98591 | 24.24 | 298.15 | 0.684 | 12.33 | -3.676 |
A.L.s.C | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC1=O | 4 | 51 | 25 | 1,544 | 430 | -80.78423 | 16.542 | 298.15 | 0.648 | 12.055 | -3.594 |
P.Mec.y.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS | 4 | 63 | 33 | 667 | 288 | -100.00034 | 10.2 | 298.15 | 0.638 | 10.509 | -3.133 |
V.A.A.a | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 46 | 22 | 613 | 17 | -70.3142 | 90.495 | 298.15 | 0.163 | 10.643 | -3.173 |
S.MeS.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 2,001 | 880 | -88.00643 | 24.816 | 298.15 | 0.632 | 11.112 | -3.313 |
L.W.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 39 | 2,394 | 1,493 | -118.43471 | 49.089 | 298.15 | 0.404 | 11.469 | -3.42 |
Mey.F.MeW.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 81 | 44 | 2,961 | 450 | -126.78984 | 12.567 | 298.15 | 0.534 | 14.657 | -4.37 |
A.MeC.G.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)N(C)C1=O | 4 | 45 | 24 | 424 | 98 | -76.87761 | 56.635 | 298.15 | 0.605 | 7.523 | -2.243 |
q.L.Men.Men | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 70 | 35 | 2,214 | 358 | -111.96017 | 9.324 | 298.15 | 0.481 | 13.145 | -3.919 |
N.I.Q.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 39 | 2,058 | 1,376 | -118.59362 | 21.231 | 298.15 | 0.936 | 10.58 | -3.154 |
n.P.F.F | NC(=O)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 37 | 555 | 302 | -108.73768 | 18.513 | 298.15 | 0.779 | 8.717 | -2.599 |
F.N.P.MeA | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 61 | 32 | 449 | 59 | -97.01958 | 23.09 | 298.15 | 0.35 | 9.928 | -2.96 |
Mec.Mec.MeI.MeL | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)N1C | 4 | 72 | 32 | 5,743 | 653 | -102.12745 | 34.192 | 298.15 | 0.457 | 14.664 | -4.372 |
V.T.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 33 | 1,986 | 340 | -101.92999 | 31.824 | 298.15 | 0.462 | 12.863 | -3.835 |
T.MeA.F.f | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O | 4 | 67 | 35 | 1,632 | 231 | -104.15075 | 28.482 | 298.15 | 0.394 | 12.361 | -3.685 |
T.Meq.Y.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 62 | 33 | 2,334 | 930 | -102.99806 | 16.13 | 298.15 | 0.887 | 11.528 | -3.437 |
V.f.f.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 75 | 37 | 2,200 | 582 | -109.58554 | 29.476 | 298.15 | 0.573 | 13.073 | -3.898 |
T.Mel.L.F | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 35 | 6,087 | 1,811 | -108.26109 | 11.803 | 298.15 | 0.656 | 14.981 | -4.467 |
C.f.MeW.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 72 | 39 | 1,821 | 681 | -115.13809 | 7.943 | 298.15 | 0.655 | 12.853 | -3.832 |
n.F.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 40 | 1,235 | 993 | -120.31705 | 15.986 | 298.15 | 1.144 | 10.23 | -3.05 |
MeW.I.L.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 75 | 36 | 4,657 | 1,290 | -108.7699 | 7.924 | 298.15 | 0.574 | 14.686 | -4.378 |
N.I.W.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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 1,331 | 878 | -118.59376 | 14.567 | 298.15 | 0.736 | 10.657 | -3.177 |
a.F.L.Mec | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 63 | 31 | 3,172 | 517 | -94.77283 | 21.873 | 298.15 | 0.736 | 13.835 | -4.125 |
F.A.G.Q | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 54 | 29 | 495 | 180 | -88.52297 | 31.172 | 298.15 | 0.991 | 9.195 | -2.741 |
G.c.G.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@@H](CS)NC(=O)CNC1=O | 4 | 42 | 23 | 317 | 313 | -73.70868 | 21.285 | 298.15 | 1.261 | 7.302 | -2.177 |
N.C.C.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 43 | 24 | 444 | 434 | -76.95695 | 16.992 | 298.15 | 0.844 | 6.349 | -1.893 |
V.Met.F.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 70 | 35 | 3,314 | 967 | -108.42296 | 25.048 | 298.15 | 0.608 | 12.874 | -3.838 |
C.Q.A.P | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 27 | 765 | 371 | -85.37507 | 25.983 | 298.15 | 1.191 | 8.852 | -2.639 |
MeW.MeV.Q.MeG | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 73 | 37 | 3,192 | 478 | -112.1011 | 40.469 | 298.15 | 0.601 | 12.611 | -3.76 |
T.V.MeC.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)N(C)C1=O | 4 | 51 | 25 | 1,136 | 188 | -80.78411 | 33.137 | 298.15 | 0.564 | 10.968 | -3.27 |
f.MeT.N.Men | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 68 | 36 | 1,245 | 213 | -111.74423 | 29.088 | 298.15 | 0.345 | 11.534 | -3.439 |
P.f.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 33 | 2,305 | 515 | -100.01701 | 33.135 | 298.15 | 0.606 | 12.629 | -3.765 |
F.f.P.c | O=C1N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](CS)C(=O)N[C@H]1Cc1ccccc1 | 4 | 65 | 35 | 552 | 217 | -102.32442 | 7.193 | 298.15 | 0.769 | 10.561 | -3.149 |
L.F.W.c | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 2,746 | 1,490 | -114.24136 | 11.975 | 298.15 | 1.024 | 13.154 | -3.922 |
W.W.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 44 | 2,293 | 1,738 | -128.39601 | 17.475 | 298.15 | 1.118 | 11.575 | -3.451 |
N.l.C.Q | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 2,269 | 1,494 | -99.21145 | 16.664 | 298.15 | 0.862 | 10.814 | -3.224 |
Q.Y.Mec.Meq | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CS | 4 | 72 | 38 | 2,548 | 1,248 | -118.17626 | 9.775 | 298.15 | 0.756 | 11.728 | -3.497 |
f.G.Y.S | O=C1CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 59 | 33 | 427 | 195 | -98.72069 | 32.889 | 298.15 | 0.693 | 8.088 | -2.411 |
T.C.Mey.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 56 | 30 | 1,459 | 509 | -93.41237 | 14.204 | 298.15 | 0.603 | 11.405 | -3.401 |
Y.C.C.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 65 | 33 | 3,554 | 1,812 | -102.09302 | 5.075 | 298.15 | 0.95 | 14.348 | -4.278 |
Mec.Men.MeW.c | CN1C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CC(N)=O | 4 | 69 | 37 | 2,052 | 522 | -112.25633 | 15.49 | 298.15 | 0.569 | 12.36 | -3.685 |
F.A.MeG.G | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CN(C)C1=O | 4 | 47 | 25 | 160 | 23 | -75.69053 | 54.341 | 298.15 | 0.439 | 8.423 | -2.511 |
Mew.Y.Q.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 42 | 2,357 | 1,579 | -124.81238 | 18.905 | 298.15 | 0.963 | 10.095 | -3.01 |
V.S.S.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 24 | 449 | 95 | -78.4336 | 78.914 | 298.15 | 0.297 | 7.937 | -2.367 |
q.F.w.N | NC(=O)CC[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 42 | 351 | 294 | -123.99068 | 23.957 | 298.15 | 0.77 | 6.795 | -2.026 |
Men.L.p.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 74 | 37 | 2,356 | 290 | -113.75676 | 29.864 | 298.15 | 0.51 | 12.395 | -3.696 |
A.P.w.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 67 | 34 | 1,866 | 628 | -101.42795 | 15.228 | 298.15 | 0.748 | 12.552 | -3.742 |
V.Q.G.MeG | CC(C)[C@@H]1NC(=O)CN(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 50 | 25 | 431 | 53 | -79.96784 | 29.46 | 298.15 | 0.228 | 9.335 | -2.783 |
Mec.Q.I.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 69 | 32 | 3,848 | 1,299 | -102.21453 | 30.644 | 298.15 | 0.597 | 12.187 | -3.633 |
G.S.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 27 | 190 | 190 | -87.35891 | 56.283 | 298.15 | 0.72 | 3.556 | -1.06 |
V.T.A.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 28 | 1,198 | 55 | -90.36763 | 76.352 | 298.15 | 0.265 | 11.17 | -3.33 |
P.f.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 1,526 | 472 | -97.74515 | 12.917 | 298.15 | 0.653 | 11.498 | -3.428 |
c.C.A.Y | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 53 | 29 | 1,384 | 615 | -89.43094 | 4.845 | 298.15 | 0.906 | 12.585 | -3.752 |
MeC.Q.F.Mes | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H]1CO | 4 | 65 | 34 | 2,609 | 626 | -105.33241 | 33.903 | 298.15 | 0.628 | 9.996 | -2.98 |
I.F.p.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 33 | 1,382 | 348 | -99.01072 | 11.738 | 298.15 | 0.59 | 11.971 | -3.569 |
C.MeS.N.t | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC1=O | 4 | 53 | 28 | 1,688 | 737 | -91.34213 | 19.932 | 298.15 | 0.934 | 10.7 | -3.19 |
V.Meq.T.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 64 | 31 | 1,006 | 190 | -98.86261 | 80.199 | 298.15 | 0.262 | 8.917 | -2.659 |
F.W.P.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 4 | 82 | 46 | 947 | 745 | -129.45048 | 23.79 | 298.15 | 1.138 | 8.043 | -2.398 |
W.L.y.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 41 | 2,985 | 1,505 | -120.39613 | 5.922 | 298.15 | 0.883 | 13.318 | -3.971 |
W.A.W.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 37 | 647 | 471 | -106.06715 | 12.459 | 298.15 | 0.979 | 9.603 | -2.863 |
P.S.P.C | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]12 | 4 | 50 | 26 | 313 | 303 | -81.93661 | 16.575 | 298.15 | 0.924 | 6.669 | -1.988 |
S.A.S.G | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 39 | 21 | 163 | 63 | -68.93125 | 65.022 | 298.15 | 0.446 | 4.533 | -1.352 |
i.l.n.G | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 59 | 28 | 2,291 | 665 | -89.46631 | 22.2 | 298.15 | 0.641 | 12.946 | -3.86 |
W.MeI.V.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 76 | 37 | 3,448 | 944 | -110.92475 | 18.794 | 298.15 | 0.598 | 14.292 | -4.261 |
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 | 287 | 161 | -110.64643 | 44.483 | 298.15 | 0.598 | 6.364 | -1.897 |
P.L.C.Mey | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 68 | 34 | 3,887 | 1,306 | -104.17464 | 6.394 | 298.15 | 0.778 | 14.275 | -4.256 |
MeI.l.MeV.C | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 71 | 31 | 5,256 | 1,109 | -98.88246 | 10.376 | 298.15 | 0.598 | 14.525 | -4.331 |
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