| 1 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]C4CCOCC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21 |
-11.189 |
| 2 |
O=C([C@H](C[NH2+]CCO)c1ccc(C(F)(F)F)c(F)c1)N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1 |
-11.180 |
| 3 |
CS(=O)(=O)NC[C@H]([NH3+])[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-11.092 |
| 4 |
[NH3+][C@H](Cc1ccc(Cl)c(F)c1)C(=O)N1CCN(c2ncnc3[nH]cc(C4CC4)c23)CC1 |
-11.022 |
| 5 |
[NH3+]C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccccc1 |
-10.969 |
| 6 |
Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](C[NH3+])Cc4ccc(Cl)cc4)CC3)c12 |
-10.960 |
| 7 |
[NH3+]C[C@H](Cc1ccc(C(F)(F)F)c(F)c1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1 |
-10.916 |
| 8 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]C(C)(C)CO)c4ccc(C(F)(F)F)c(F)c4)CC3)c21 |
-10.912 |
| 9 |
[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]cc(C4CC4)c23)CC1 |
-10.881 |
| 10 |
C[C@@H]([NH3+])C[C@@H](C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(C(F)(F)F)c(F)c1 |
-10.801 |
| 11 |
c1nc(N2CCc3[nH]c[nH+]c3C2)c2cc[nH]c2n1 |
-10.789 |
| 12 |
CCc1c[nH]c2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4ccc(Br)cc4)CC3)c12 |
-10.766 |
| 13 |
CC(C)[NH2+]C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(C(F)(F)F)c(F)c1 |
-10.726 |
| 14 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]CC4CC4)c4ccc(C(F)(F)F)c(C(F)(F)F)c4)CC3)c21 |
-10.661 |
| 15 |
[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1 |
-10.647 |
| 16 |
[NH3+]C1(C(=O)N[C@H](CCC[NH+]2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.638 |
| 17 |
C[NH+](C)CC[C@H](Cc1ccc(Cl)cc1)NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1 |
-10.599 |
| 18 |
CN(C)C(=O)Oc1cccc(NC(=O)C2(C[NH3+])CCN(c3ncnc4[nH]ccc34)CC2)c1 |
-10.589 |
| 19 |
[NH3+][C@@]1(C(=O)N[C@H](CC[NH+]2CCCC2)c2ccc(Cl)cc2)CCCN(c2ncnc3[nH]ccc23)CC1 |
-10.583 |
| 20 |
CCc1c[nH]c2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4ccc(Cl)cc4)CC3)c12 |
-10.559 |
| 21 |
[NH3+]CCC[C@H](NC(=O)c1coc(-c2ccnc3[nH]ccc23)c1)c1ccccc1 |
-10.555 |
| 22 |
Nc1nc(-c2ccnc3[nH]ccc23)sc1OC[C@@H]([NH3+])[C@H](C[NH3+])Cc1ccccc1 |
-10.550 |
| 23 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]CC4CC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21 |
-10.538 |
| 24 |
Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4ccc(F)cc4)CC3)c12 |
-10.532 |
| 25 |
[NH3+]C1(C(=O)NCc2cccc(F)c2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.525 |
| 26 |
Cc1c[nH]c2ncnc(N3CCC(C[NH3+])(C(=O)Nc4ccncc4)CC3)c12 |
-10.512 |
| 27 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4ccc(Cl)cc4)CC3)c21 |
-10.508 |
| 28 |
[NH3+]C[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1 |
-10.472 |
| 29 |
Cc1c[nH]c2ncnc(N3CCC(C[NH3+])(C(=O)Nc4ccc(F)cc4)CC3)c12 |
-10.471 |
| 30 |
Cc1cc(C(=O)N[C@H](C[NH3+])Cc2ccccc2)sc1-c1ccnc2[nH]ccc12 |
-10.466 |
| 31 |
CC(C)c1c[nH]c2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4ccc(Cl)cc4)CC3)c12 |
-10.458 |
| 32 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]C(C)(C)C)c4ccc(C(F)(F)F)c(F)c4)CC3)c21 |
-10.447 |
| 33 |
C[C@H](NC(=O)[C@@]1([NH3+])CCN(c2ncnc3[nH]cc(Cl)c23)CC[C@H]1O)c1ccc(Cl)cc1 |
-10.447 |
| 34 |
NC(=O)C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.434 |
| 35 |
[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1 |
-10.421 |
| 36 |
Cc1c[nH]c2ncnc(N3CCC(C[NH3+])(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c12 |
-10.418 |
| 37 |
[NH3+]C1(C(=O)NCc2cccc(Cl)c2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.372 |
| 38 |
[NH3+]C[C@H](Cc1ccc(F)c(F)c1)NC(=O)c1cc(-c2ccnc3[nH]ccc23)c(Br)o1 |
-10.354 |
| 39 |
[NH3+]C1(C(=O)NCc2ccc(F)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.345 |
| 40 |
NC(=O)[C@H](NC(=O)[C@@]1([NH3+])CCCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.343 |
| 41 |
C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc[nH]1 |
-10.337 |
| 42 |
Cc1c[nH]c2ncnc(N3CC[C@@]([NH3+])(CNC(=O)c4ccc(F)cc4)C3)c12 |
-10.337 |
| 43 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]CC4CC4)c4ccc(Cl)c(C(F)(F)F)c4)CC3)c21 |
-10.331 |
| 44 |
[NH3+]C1(C(=O)N[C@H](CO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.329 |
| 45 |
C[NH+](C)CCC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.320 |
| 46 |
CC(C)(O)CC[NH2+]CC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.316 |
| 47 |
C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(F)cc1 |
-10.314 |
| 48 |
[NH3+]C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.305 |
| 49 |
[NH3+]C[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccnc3[nH]ccc23)CC1 |
-10.297 |
| 50 |
NS(=O)(=O)C[C@@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.287 |
| 51 |
CNC(=O)Nc1cc(-c2ccnc3[nH]ccc23)sc1OC[C@@H]([NH3+])Cc1ccccc1C(F)(F)F |
-10.260 |
| 52 |
[NH3+][C@H](Cc1ccc(Br)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1 |
-10.242 |
| 53 |
NS(=O)(=O)C[C@@H](O)NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1 |
-10.217 |
| 54 |
[NH3+]C[C@H](C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1 |
-10.202 |
| 55 |
[NH3+]C1(C(=O)N[C@H](CCC[N@H+]2CCCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.197 |
| 56 |
N[S@](=O)CC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.190 |
| 57 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]CC4CCOCC4)c4ccc(Cl)c(F)c4)CC3)c21 |
-10.187 |
| 58 |
C[NH+](C)CC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.183 |
| 59 |
C[NH+](C)CC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.183 |
| 60 |
[NH3+]C[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 |
-10.179 |
| 61 |
CCc1c[nH]c2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4cccc(Cl)c4)CC3)c12 |
-10.175 |
| 62 |
CC(C)([NH3+])C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.174 |
| 63 |
[NH3+]C1(C(=O)NCc2ccco2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.153 |
| 64 |
NC(=O)NC[C@H](Cc1ccc(Cl)cc1)NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1 |
-10.149 |
| 65 |
Cc1c[nH]c2nccc(N3CCN(C(=O)[C@H]([NH3+])Cc4ccc(Cl)cc4)CC3)c12 |
-10.147 |
| 66 |
[NH3+]C[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1 |
-10.143 |
| 67 |
[NH3+]C[C@H](Cc1ccccc1)NC(=O)c1cc(-c2ccnc3[nH]ccc23)c(Br)o1 |
-10.137 |
| 68 |
CS(=O)(=O)NC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.135 |
| 69 |
[NH3+]C1(C(=O)N[C@H](CCC[NH+]2CCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.123 |
| 70 |
NC(=O)[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.094 |
| 71 |
C[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1 |
-10.092 |
| 72 |
[NH3+]C[C@H](Cc1ccccc1F)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 |
-10.086 |
| 73 |
[NH3+]CCC[C@H](NC(=O)c1cc(-c2ccnc3[nH]ccc23)cs1)c1ccccc1 |
-10.066 |
| 74 |
CC(=O)NC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.047 |
| 75 |
Cc1c[nH]c2ncnc(N3CCC(C[NH3+])(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12 |
-10.038 |
| 76 |
[NH3+]C1(CNC(=O)c2cccc(F)c2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.036 |
| 77 |
[NH3+]C1(C(=O)N[C@H](CCCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.035 |
| 78 |
[NH3+]C1(C(=O)N[C@H](CCO)c2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.024 |
| 79 |
[NH3+][C@H](CNc1ccc(-c2ccnc3[nH]ccc23)s1)Cc1cccc(C(F)(F)F)c1 |
-10.023 |
| 80 |
Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@@H](C[NH3+])c4ccc(Cl)cc4)CC3)c12 |
-10.018 |
| 81 |
C[C@H](CC[NH+]1CCCCC1)[NH2+]C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](CF)CC3)CC1)c1ccc(Cl)cc1 |
-10.018 |
| 82 |
Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]C(C)C)Cc4ccc(Cl)cc4)CC3)c12 |
-10.012 |
| 83 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]CC4CCOCC4)c4ccc([N+](=O)F)c(F)c4)CC3)c21 |
-10.004 |
| 84 |
[NH3+]CCC[C@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 |
-10.002 |
| 85 |
[NH3+]C1(C(=O)N[C@@H](CC[NH+]2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-9.998 |
| 86 |
NC1(C(=O)N[C@H](CCC[NH+]2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-9.992 |
| 87 |
[NH3+]C[C@@H](C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-9.980 |
| 88 |
CN(C)C(=O)C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-9.971 |
| 89 |
Cc1c[nH]c2ncnc(N3CCN(C(=O)CCC[NH3+])CC3)c12 |
-9.966 |
| 90 |
C[NH+](C)CC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)[NH2+]C1CCOCC1 |
-9.951 |
| 91 |
CC(C)[NH2+]C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-9.942 |
| 92 |
Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](Cc4ccc(Cl)c(F)c4)NCc4ccc(Cl)cc4)CC3)c12 |
-9.932 |
| 93 |
CC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(F)cc1 |
-9.919 |
| 94 |
C[NH+](C)C1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-9.919 |
| 95 |
NC1(C(=O)N[C@H](CCC[NH+]2CCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-9.906 |
| 96 |
CN(C)C(C)(C)Oc1cccc(NC(=O)C2(C[NH3+])CCN(c3ncnc4[nH]ccc34)CC2)c1 |
-9.887 |
| 97 |
C[NH+](C)CC[C@H](Cc1ccc(Cl)cc1F)NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1 |
-9.881 |
| 98 |
CC(C)[NH2+]C[C@@H](C(=O)N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)c1ccc(Cl)cc1 |
-9.868 |
| 99 |
NC(=O)Cc1cccc(NC(=O)C2([NH3+])CCN(c3ncnc4[nH]ccc34)CC2)c1Cl |
-9.863 |
| 100 |
CS(=O)(=O)NCC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-9.849 |
Datasets
Models
