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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.MeV.C.MeC | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 64 | 32 | 3,027 | 363 | -98.01715 | 12.34 | 298.15 | 0.493 | 14.482 | -4.318 |
N.C.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 894 | 500 | -90.44237 | 19.566 | 298.15 | 0.546 | 9.434 | -2.813 |
A.L.T.N | CC(C)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 | 57 | 28 | 1,432 | 366 | -90.36857 | 32.429 | 298.15 | 0.623 | 12.134 | -3.618 |
A.C.C.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 42 | 22 | 828 | 235 | -70.46297 | 5.754 | 298.15 | 0.503 | 11.489 | -3.426 |
W.I.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 64 | 33 | 2,119 | 1,003 | -100.16813 | 15.228 | 298.15 | 0.639 | 11.827 | -3.526 |
F.F.S.Meq | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CCC(N)=O | 4 | 71 | 38 | 1,997 | 1,087 | -113.8056 | 32.656 | 298.15 | 0.982 | 10.084 | -3.007 |
F.A.N.N | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 32 | 602 | 287 | -98.18453 | 28.594 | 298.15 | 0.328 | 7.145 | -2.13 |
S.G.Met.S | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1C | 4 | 46 | 24 | 375 | 118 | -79.32732 | 67.529 | 298.15 | 0.445 | 6.636 | -1.979 |
n.Q.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 1,986 | 1,166 | -100.02813 | 13.741 | 298.15 | 0.812 | 11.031 | -3.289 |
C.G.MeT.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 1,044 | 218 | -80.7822 | 19.837 | 298.15 | 0.363 | 11.596 | -3.457 |
G.P.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 42 | 22 | 72 | 26 | -70.19551 | 44.427 | 298.15 | 0.426 | 5.223 | -1.557 |
MeW.C.V.MeY | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 78 | 41 | 3,324 | 783 | -121.48315 | 28.393 | 298.15 | 0.736 | 12.614 | -3.761 |
P.F.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 33 | 82 | 53 | -101.08276 | 71.326 | 298.15 | 0.449 | 3.553 | -1.059 |
F.n.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 34 | 2,218 | 727 | -104.36083 | 22.926 | 298.15 | 0.641 | 12.192 | -3.635 |
T.F.MeC.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 33 | 3,430 | 919 | -102.00689 | 13.408 | 298.15 | 0.727 | 14.071 | -4.195 |
F.W.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 79 | 44 | 1,118 | 491 | -127.69385 | 49.869 | 298.15 | 0.845 | 8.971 | -2.675 |
Q.G.S.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 42 | 23 | 154 | 151 | -74.52944 | 33.546 | 298.15 | 0.796 | 4.838 | -1.442 |
I.A.c.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 59 | 27 | 2,006 | 295 | -86.22228 | 23.469 | 298.15 | 0.666 | 12.665 | -3.776 |
P.W.f.N | 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 | 888 | 703 | -116.47925 | 8.941 | 298.15 | 1.244 | 10.343 | -3.084 |
T.Mev.C.T | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 58 | 28 | 2,004 | 565 | -91.18426 | 37.816 | 298.15 | 0.337 | 12.274 | -3.659 |
Mes.G.Y.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 59 | 31 | 2,128 | 405 | -97.39756 | 23.814 | 298.15 | 0.878 | 12.02 | -3.584 |
Y.W.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 36 | 1,021 | 419 | -105.57079 | 19.696 | 298.15 | 0.674 | 10.863 | -3.239 |
Meq.G.Mef.a | C[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 60 | 31 | 1,895 | 312 | -94.85064 | 24.128 | 298.15 | 0.477 | 11.892 | -3.546 |
C.MeC.Mec.F | CN1C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CS | 4 | 59 | 31 | 3,627 | 1,274 | -94.9307 | 6.31 | 298.15 | 0.979 | 13.706 | -4.086 |
S.Men.Q.W | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 69 | 38 | 545 | 315 | -116.32619 | 34.349 | 298.15 | 0.71 | 6.685 | -1.993 |
q.Y.P.N | NC(=O)CC[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 727 | 510 | -110.7584 | 14.259 | 298.15 | 1.533 | 9.008 | -2.686 |
w.MeN.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 76 | 38 | 4,645 | 1,969 | -115.26335 | 9.03 | 298.15 | 0.479 | 14.337 | -4.275 |
L.F.I.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 78 | 37 | 6,429 | 2,528 | -113.85388 | 18.851 | 298.15 | 0.817 | 14.281 | -4.258 |
P.P.Mes.G | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]1CO | 4 | 49 | 25 | 53 | 19 | -78.68483 | 35.93 | 298.15 | 0.459 | 5.755 | -1.716 |
Q.N.W.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 75 | 42 | 711 | 574 | -123.9831 | 12.23 | 298.15 | 0.946 | 8.724 | -2.601 |
Met.q.T.T | C[C@H](O)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 62 | 31 | 1,387 | 307 | -101.6671 | 53.111 | 298.15 | 0.457 | 10.435 | -3.111 |
L.A.N.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 773 | 219 | -95.96732 | 40.519 | 298.15 | 0.289 | 9.306 | -2.775 |
W.T.Q.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 38 | 688 | 435 | -116.33077 | 17.753 | 298.15 | 0.808 | 8.325 | -2.482 |
P.L.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 31 | 4,856 | 1,653 | -97.79794 | 32.067 | 298.15 | 0.652 | 13.326 | -3.973 |
l.C.l.Q | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 5,337 | 2,909 | -99.05429 | 8.028 | 298.15 | 0.891 | 13.736 | -4.095 |
L.P.V.y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 70 | 34 | 3,266 | 773 | -104.09892 | 22.673 | 298.15 | 0.67 | 12.744 | -3.8 |
G.MeN.MeF.F | CN1C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 67 | 36 | 1,261 | 274 | -106.5713 | 26.381 | 298.15 | 0.557 | 11.574 | -3.451 |
Met.A.Q.s | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 28 | 1,298 | 348 | -91.26489 | 72.866 | 298.15 | 0.489 | 8.399 | -2.504 |
V.MeT.T.c | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 58 | 28 | 2,015 | 460 | -91.18967 | 42.35 | 298.15 | 0.444 | 11.154 | -3.325 |
n.W.n.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 74 | 39 | 2,293 | 982 | -118.59402 | 12.079 | 298.15 | 0.564 | 12.399 | -3.697 |
N.MeF.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 33 | 2,313 | 359 | -101.19035 | 19.54 | 298.15 | 0.426 | 12.633 | -3.766 |
S.L.MeS.Mes | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 58 | 28 | 2,264 | 443 | -91.99606 | 28.391 | 298.15 | 0.471 | 11.767 | -3.508 |
MeG.N.MeG.MeW | CN1CC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC(=O)N[C@@H](CC(N)=O)C1=O | 4 | 61 | 33 | 616 | 87 | -99.43738 | 36.073 | 298.15 | 0.476 | 10.167 | -3.031 |
A.MeQ.S.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 58 | 30 | 1,359 | 644 | -96.85812 | 26.141 | 298.15 | 0.745 | 9.735 | -2.902 |
Mei.N.Mef.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 75 | 36 | 3,466 | 231 | -110.69305 | 61.225 | 298.15 | 0.379 | 13.189 | -3.932 |
W.p.W.G | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 69 | 39 | 433 | 431 | -111.39323 | 3.863 | 298.15 | 0.832 | 9.253 | -2.759 |
Mec.L.F.Mec | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 33 | 4,332 | 1,169 | -101.18443 | 16.753 | 298.15 | 0.795 | 13.437 | -4.006 |
n.Y.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O | 4 | 64 | 33 | 1,759 | 672 | -102.10144 | 22.6 | 298.15 | 0.423 | 11.062 | -3.298 |
W.N.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 37 | 1,003 | 435 | -111.09707 | 50.397 | 298.15 | 0.76 | 8.274 | -2.467 |
I.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]([C@@H](C)CC)NC1=O | 4 | 74 | 34 | 2,483 | 330 | -104.19681 | 39.596 | 298.15 | 0.413 | 13.771 | -4.106 |
N.A.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 51 | 26 | 565 | 63 | -84.03496 | 38.453 | 298.15 | 0.563 | 8.881 | -2.648 |
C.F.Y.S | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 63 | 35 | 991 | 622 | -105.13356 | 8.214 | 298.15 | 0.946 | 10.888 | -3.246 |
Y.MeN.P.t | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 35 | 961 | 276 | -108.32469 | 29.118 | 298.15 | 0.488 | 9.713 | -2.896 |
MeI.MeL.N.p | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 72 | 33 | 4,136 | 508 | -104.28824 | 23.258 | 298.15 | 0.786 | 13.853 | -4.13 |
N.V.Mes.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 61 | 31 | 1,694 | 211 | -100.02641 | 53.54 | 298.15 | 0.418 | 10.776 | -3.213 |
T.P.MeQ.MeN | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 33 | 2,583 | 697 | -105.35506 | 12.994 | 298.15 | 0.816 | 13.255 | -3.952 |
P.N.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 31 | 735 | 227 | -98.12906 | 29.429 | 298.15 | 0.578 | 8.732 | -2.603 |
I.I.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 75 | 35 | 2,717 | 520 | -108.27394 | 42.819 | 298.15 | 0.388 | 13.633 | -4.065 |
l.MeW.t.S | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 71 | 36 | 3,804 | 1,451 | -110.56907 | 13.54 | 298.15 | 0.621 | 13.61 | -4.058 |
S.A.L.a | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC1=O | 4 | 50 | 24 | 798 | 110 | -77.54078 | 29.398 | 298.15 | 0.415 | 11.335 | -3.38 |
Met.N.p.V | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 61 | 30 | 1,418 | 174 | -95.69787 | 56.531 | 298.15 | 0.493 | 10.512 | -3.134 |
W.N.C.S | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 34 | 559 | 555 | -103.57274 | 21.112 | 298.15 | 1.067 | 6.665 | -1.987 |
I.Q.Q.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 80 | 41 | 4,457 | 2,541 | -124.92761 | 26.932 | 298.15 | 0.728 | 11.592 | -3.456 |
L.A.Y.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 70 | 36 | 2,325 | 691 | -107.3282 | 7.643 | 298.15 | 0.761 | 13.704 | -4.086 |
A.C.MeG.G | C[C@@H]1NC(=O)CNC(=O)CN(C)C(=O)[C@H](CS)NC1=O | 4 | 38 | 20 | 175 | 24 | -64.04957 | 53.224 | 298.15 | 0.531 | 7.4 | -2.206 |
P.MeY.w.Q | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 79 | 43 | 2,790 | 1,610 | -126.88853 | 15.165 | 298.15 | 1.27 | 11.564 | -3.448 |
A.i.MeG.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CN(C)C1=O | 4 | 50 | 24 | 706 | 51 | -77.53776 | 46.536 | 298.15 | 0.254 | 10.665 | -3.18 |
A.P.A.G | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC1=O | 4 | 41 | 21 | 60 | 9 | -66.1295 | 85.017 | 298.15 | 0.158 | 5.215 | -1.555 |
F.C.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 2,637 | 1,311 | -114.23862 | 13.789 | 298.15 | 1.109 | 12.589 | -3.754 |
Q.I.T.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 31 | 1,209 | 390 | -98.86445 | 36.404 | 298.15 | 0.423 | 9.65 | -2.877 |
Y.I.T.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 1,426 | 397 | -96.50338 | 16.82 | 298.15 | 0.534 | 11.952 | -3.563 |
P.Q.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 31 | 1,524 | 482 | -98.86053 | 33.467 | 298.15 | 0.95 | 10.866 | -3.24 |
MeL.C.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)NC1=O | 4 | 63 | 29 | 3,328 | 912 | -93.44768 | 17.829 | 298.15 | 0.808 | 13.354 | -3.981 |
MeS.T.G.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 56 | 30 | 967 | 288 | -94.23294 | 34.519 | 298.15 | 0.575 | 9.282 | -2.767 |
W.A.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 32 | 1,013 | 364 | -97.00258 | 21.973 | 298.15 | 0.714 | 10.909 | -3.253 |
F.F.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 43 | 1,258 | 671 | -123.61409 | 16.68 | 298.15 | 0.898 | 11.503 | -3.43 |
i.F.S.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 1,647 | 547 | -97.74834 | 12.561 | 298.15 | 0.736 | 12.096 | -3.606 |
MeY.G.MeY.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 69 | 37 | 1,853 | 239 | -112.30093 | 18.493 | 298.15 | 0.351 | 13.196 | -3.934 |
P.A.N.MeI | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 60 | 29 | 1,936 | 217 | -91.62112 | 17.028 | 298.15 | 0.807 | 13.227 | -3.944 |
C.T.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 25 | 869 | 224 | -81.68464 | 32.917 | 298.15 | 0.463 | 10.307 | -3.073 |
f.W.MeL.Mel | CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 4 | 88 | 43 | 5,819 | 1,244 | -126.82615 | 22.605 | 298.15 | 0.656 | 14.607 | -4.355 |
n.Y.N.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 42 | 292 | 221 | -124.89421 | 68.882 | 298.15 | 0.71 | 4.496 | -1.34 |
MeS.I.I.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 62 | 28 | 3,379 | 344 | -90.20392 | 17.182 | 298.15 | 0.565 | 14.142 | -4.216 |
MeC.S.a.N | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 26 | 398 | 68 | -84.1149 | 84.144 | 298.15 | 0.36 | 5.914 | -1.763 |
P.C.A.Q | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 52 | 27 | 215 | 100 | -85.37937 | 53.307 | 298.15 | 0.562 | 5.316 | -1.585 |
P.T.s.Mey | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)NC1=O | 4 | 63 | 33 | 1,926 | 683 | -102.71841 | 15.349 | 298.15 | 0.638 | 11.24 | -3.351 |
V.N.t.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 51 | 26 | 529 | 105 | -84.0344 | 86.566 | 298.15 | 0.263 | 7.384 | -2.202 |
Q.P.C.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 34 | 432 | 294 | -104.34533 | 18.593 | 298.15 | 0.794 | 7.38 | -2.2 |
A.V.T.T | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 1,352 | 114 | -84.7755 | 62.512 | 298.15 | 0.334 | 10.762 | -3.209 |
L.A.I.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CN(C)C1=O | 4 | 58 | 26 | 2,982 | 416 | -82.97323 | 17.649 | 298.15 | 0.502 | 13.93 | -4.153 |
I.F.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 37 | 1,023 | 426 | -107.82461 | 17.871 | 298.15 | 0.766 | 11.614 | -3.463 |
F.T.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 33 | 902 | 217 | -102.09134 | 51.902 | 298.15 | 0.475 | 10.496 | -3.129 |
T.P.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 29 | 1,501 | 204 | -92.36408 | 55.102 | 298.15 | 0.392 | 11.641 | -3.471 |
I.C.MeF.y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 74 | 38 | 6,262 | 2,904 | -113.73621 | 5.021 | 298.15 | 0.981 | 14.325 | -4.271 |
C.W.N.MeA | C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 62 | 34 | 633 | 262 | -102.68282 | 55.208 | 298.15 | 0.577 | 7.478 | -2.23 |
V.Y.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 74 | 38 | 1,615 | 362 | -114.57521 | 30.735 | 298.15 | 0.618 | 11.835 | -3.529 |
A.I.S.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 47 | 23 | 626 | 62 | -74.36901 | 54.902 | 298.15 | 0.444 | 9.228 | -2.751 |
L.I.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 67 | 29 | 2,915 | 343 | -92.47808 | 30.529 | 298.15 | 0.467 | 14.071 | -4.195 |
C.Meq.a.MeQ | C[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 61 | 31 | 1,099 | 361 | -99.20694 | 43.789 | 298.15 | 0.496 | 9.617 | -2.867 |
I.S.c.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,246 | 459 | -86.10731 | 12.785 | 298.15 | 0.748 | 10.958 | -3.267 |
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