| 1 |
Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](C[NH3+])Cc4ccc(Cl)cc4)CC3)c12 |
-10.960 |
| 2 |
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 |
| 3 |
[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]cc(C4CC4)c23)CC1 |
-10.881 |
| 4 |
c1nc(N2CCc3[nH]c[nH+]c3C2)c2cc[nH]c2n1 |
-10.789 |
| 5 |
N#Cc1c[nH]c2ncnc(N3CC[C@]([NH3+])(CNC(=O)c4ccc(F)cc4F)C3)c12 |
-10.768 |
| 6 |
[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1 |
-10.647 |
| 7 |
[NH3+]C1(C(=O)N[C@H](CCC[NH+]2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.638 |
| 8 |
CCc1c[nH]c2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4ccc(Cl)cc4)CC3)c12 |
-10.559 |
| 9 |
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 |
| 10 |
Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4ccc(F)cc4)CC3)c12 |
-10.532 |
| 11 |
[NH3+][C@]1(CNC(=O)c2ccc(F)cc2F)CCN(c2ncnc3[nH]cc(Cl)c23)C1 |
-10.516 |
| 12 |
N#Cc1c[nH]c2ncnc(N3CC[C@]([NH3+])(CNC(=O)c4ccc(F)cc4)C3)c12 |
-10.489 |
| 13 |
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 |
| 14 |
[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1 |
-10.421 |
| 15 |
[NH3+]C[C@H](NCc1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1 |
-10.387 |
| 16 |
C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(S(C)(=O)=O)cc1 |
-10.378 |
| 17 |
Cc1c[nH]c2ncnc(N3CC[C@@]([NH3+])(CNC(=O)c4ccc(F)cc4)C3)c12 |
-10.337 |
| 18 |
[NH3+]C1(C(=O)N[C@H](CO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.329 |
| 19 |
C[NH+](C)CCC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.320 |
| 20 |
C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(F)cc1 |
-10.314 |
| 21 |
NS(=O)(=O)C[C@@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.287 |
| 22 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH3+])c4ccc(C(F)(F)F)cc4)CC3)c21 |
-10.272 |
| 23 |
Cc1c[nH]c2ncnc(N3CC[C@]([NH3+])(CNC(=O)c4ccc(F)cc4)C3)c12 |
-10.238 |
| 24 |
[NH3+][C@]1(CNC(=O)c2ccc(F)cc2)CCN(c2ncnc3[nH]cc(Cl)c23)C1 |
-10.214 |
| 25 |
[NH3+]C[C@H](C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1 |
-10.202 |
| 26 |
C[NH+](C)CC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.183 |
| 27 |
C[NH+](C)CC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.183 |
| 28 |
[NH3+]C[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 |
-10.179 |
| 29 |
CCc1c[nH]c2ncnc(N3CC[C@]([NH3+])(CNC(=O)c4ccc(F)cc4)C3)c12 |
-10.168 |
| 30 |
CCOCCN(C[C@@H](O)C[N@H+]1CC[C@@]2(CCN(c3ncnc4[nH]nc(C)c34)C2)C1)S(=O)(=O)c1c(C)cccc1C |
-10.147 |
| 31 |
[NH3+]C[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1 |
-10.143 |
| 32 |
CS(=O)(=O)NC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.135 |
| 33 |
[NH3+]C1(C(=O)N[C@H](CCC[NH+]2CCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.123 |
| 34 |
NC(=O)[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.094 |
| 35 |
[NH3+]C[C@H](Cc1ccccc1F)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 |
-10.086 |
| 36 |
CCc1c[nH]c2ncnc(N3CC[C@]([NH3+])(CNC(=O)c4ccc(F)cc4F)C3)c12 |
-10.075 |
| 37 |
CC(=O)NC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-10.047 |
| 38 |
[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3ccc(-c4cn[nH]c4)cc23)CC1 |
-10.043 |
| 39 |
[NH3+]C1(C(=O)N[C@H](CCCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-10.035 |
| 40 |
[NH3+]C[C@H](CNc1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1 |
-10.033 |
| 41 |
C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4ccc(Cl)c(F)c4)CC3)c21 |
-10.008 |
| 42 |
N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CC[NH3+])CC1 |
-10.005 |
| 43 |
[NH3+]CCC[C@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 |
-10.002 |
| 44 |
[NH3+]C1(C(=O)N[C@@H](CC[NH+]2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-9.998 |
| 45 |
C[C@@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-9.996 |
| 46 |
NC1(C(=O)N[C@H](CCC[NH+]2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-9.992 |
| 47 |
[NH3+]C[C@@H](C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-9.980 |
| 48 |
CN(C)C(=O)C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-9.971 |
| 49 |
Cc1c[nH]c2ncnc(N3CC[C@]([NH3+])(CNC(=O)c4ccc(Cl)cc4)C3)c12 |
-9.902 |
| 50 |
CC[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4ccc(Cl)cc4)CC3)c21 |
-9.871 |
| 51 |
CS(=O)(=O)NCC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-9.849 |
| 52 |
[NH3+]C[C@@H](C(=O)N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)c1ccc(Cl)c(Cl)c1 |
-9.849 |
| 53 |
[NH3+]C[C@H](NC(=O)c1cc(-c2c[nH]c3ncccc23)cs1)c1ccccc1 |
-9.842 |
| 54 |
[NH3+]C1(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)CCN(c2ncnc3[nH]ccc23)CC1 |
-9.832 |
| 55 |
NS(=O)(=O)CC[C@@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-9.832 |
| 56 |
[NH3+]C1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-9.819 |
| 57 |
C[NH+](C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2Br)CC1 |
-9.816 |
| 58 |
C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4c[nH]c5ccccc45)CC3)c21 |
-9.813 |
| 59 |
[NH3+]C[C@H](NC(=O)c1cc(-c2ccnc3[nH]ccc23)cs1)c1ccccc1 |
-9.810 |
| 60 |
N#Cc1c[nH]c2ncnc(N3CC[C@]([NH3+])(CNC(=O)c4ccc(Cl)cc4)C3)c12 |
-9.768 |
| 61 |
Cc1c[nH]c2ncnc(N3CC[C@@]([NH3+])(CNC(=O)c4ccccc4)C3)c12 |
-9.765 |
| 62 |
C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-9.757 |
| 63 |
C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-9.757 |
| 64 |
C[NH2+]CCn1cc(-c2ccnc(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C#N)CC1 |
-9.749 |
| 65 |
COCC[NH2+]C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 |
-9.743 |
| 66 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]C4CCOCC4)c4ccc(Cl)c(F)c4)CC3)c21 |
-9.735 |
| 67 |
Cc1c[nH]c2ncnc(N3CC[C@@]([NH3+])(CNC=O)C3)c12 |
-9.717 |
| 68 |
CC(=O)NC[C@@]1([NH3+])CCN(c2ncnc3[nH]cc(C)c23)C1 |
-9.706 |
| 69 |
[NH3+]C[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 |
-9.697 |
| 70 |
CC(C)c1ccc(C[C@@H](C[NH3+])C(=O)N2CCN(c3ncnc4[nH]ccc34)CC2)cc1 |
-9.690 |
| 71 |
[NH3+]C[C@H](Cc1ccncc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 |
-9.686 |
| 72 |
CC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-9.682 |
| 73 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]C(C)(C)CO)c4ccc(Cl)cc4)CC3)c21 |
-9.682 |
| 74 |
CC(C)[NH2+]C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 |
-9.681 |
| 75 |
Cc1c[nH]c2ncnc(N3CC[C@H]([NH3+])C3)c12 |
-9.680 |
| 76 |
[NH3+]C[C@H](NC(=O)c1cc(C2CC2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 |
-9.674 |
| 77 |
O=C(N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)C1(c2cccc(Br)c2)CC[NH2+]CC1 |
-9.671 |
| 78 |
Clc1c[nH]c2ncnc(N3CCC4(CC[NH2+]CC4)C3)c12 |
-9.654 |
| 79 |
O=C(N1CCN(c2ncnc3[nH]cc(Br)c23)CC1)C1(c2cccc(Br)c2)CC[NH2+]CC1 |
-9.624 |
| 80 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCC[NH2+]4)CC3)c21 |
-9.605 |
| 81 |
[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ncc23)CC1 |
-9.595 |
| 82 |
[NH3+]CCN[C@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 |
-9.585 |
| 83 |
Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)[nH+]c1C1CCN(c2ncnc(N)c2-c2cccc(C#N)c2)CC1 |
-9.575 |
| 84 |
N#Cc1c[nH]c2ncnc(N3CC4(CC[NH2+]CC4)c4ccccc43)c12 |
-9.572 |
| 85 |
C[C@@H]1OCc2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4ccc(Cl)cc4)CC3)c21 |
-9.564 |
| 86 |
COCC[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 |
-9.561 |
| 87 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]CCF)c4ccc(Cl)cc4)CC3)c21 |
-9.556 |
| 88 |
CCc1c[nH]c2ncnc(N3CC[C@]([NH3+])(CNC(=O)c4ccc(Cl)cc4)C3)c12 |
-9.544 |
| 89 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH3+])c4ccc(Cl)cc4)CC3)c21 |
-9.541 |
| 90 |
Cc1c[nH]c2ncnc(N3CC4(CC[NH2+]CC4)c4ccccc43)c12 |
-9.534 |
| 91 |
c1ccc2c(c1)N(c1ncnc3[nH]ccc13)CC21CC[NH2+]CC1 |
-9.524 |
| 92 |
[NH3+]C1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
-9.517 |
| 93 |
CN(CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)[nH+]c1C1CCN(c2ncnc(N)c2C(N)=O)CC1)CC[NH+](C)C |
-9.509 |
| 94 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]CC4CC4)c4ccc(Cl)cc4)CC3)c21 |
-9.504 |
| 95 |
Fc1ccc2c(c1)C1(CC[NH2+]CC1)CN2c1ncnc2[nH]ccc12 |
-9.497 |
| 96 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]CC4CCOCC4)c4ccc(Cl)cc4)CC3)c21 |
-9.451 |
| 97 |
C[NH+](C)C[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1 |
-9.448 |
| 98 |
C[NH2+]CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C#N)CC1 |
-9.448 |
| 99 |
Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H]([NH3+])C4Cc5ccccc5C4)CC3)c12 |
-9.445 |
| 100 |
C=Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(F)c3)cn2CC[NH+]2CCCC2)CC1 |
-9.431 |
Datasets
Models
