| 1 |
Cc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@@H]3CCO)nc12 |
-11.867 |
| 2 |
CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12 |
-11.014 |
| 3 |
NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(CCc4ccc(O)cc4)c32)cc1 |
-10.925 |
| 4 |
CC(C)n1cnc2c(NCc3ccccc3O)nc(NCCCO)nc21 |
-10.820 |
| 5 |
CC(C)n1cnc2c(NCc3cccnc3)nc(NC[C@@H](O)C(F)(F)F)nc21 |
-10.704 |
| 6 |
Nc1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1 |
-10.482 |
| 7 |
O=C(Cc1ccc(O)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12 |
-10.480 |
| 8 |
CC(C)n1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21 |
-10.330 |
| 9 |
O=C(Cc1ccccc1)Nc1n[nH]c2ccc(N3CCCC3=O)cc12 |
-10.302 |
| 10 |
CC[C@@H](O)[C@@H](CC)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1 |
-10.270 |
| 11 |
CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@@H](O)CO)nc12 |
-10.256 |
| 12 |
CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-10.161 |
| 13 |
CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1 |
-10.142 |
| 14 |
CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |
-10.118 |
| 15 |
O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@@H](CO)Cc4ccccc4)c3)cc12)c1ccccc1 |
-10.100 |
| 16 |
CC[C@H](Nc1nc(NCc2cccc(F)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-10.091 |
| 17 |
CC[C@H](Nc1nc(NCc2ccc(C)nc2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-10.089 |
| 18 |
COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1 |
-9.977 |
| 19 |
Fc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Cl)c2n1 |
-9.925 |
| 20 |
CC[C@H](Nc1nc(NCc2cc(C)[nH+]c(C)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-9.918 |
| 21 |
CC[C@H](Nc1nc(NCc2cccc(Cl)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-9.889 |
| 22 |
CC(C)n1cnc2c(NCc3cccnc3)nc(NC[C@@H](C)O)nc21 |
-9.882 |
| 23 |
CC(C)COc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(C(C)C)c2n1 |
-9.881 |
| 24 |
Cc1c(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cnn1C1CC[NH2+]CC1 |
-9.880 |
| 25 |
CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc([C@@H]3CCCC[C@H]3CCO)nc12 |
-9.860 |
| 26 |
NC(=O)Cc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 |
-9.847 |
| 27 |
O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@H](O)c4ccccc4)c3)cc12)c1ccccc1 |
-9.839 |
| 28 |
NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(/C=C/c4ccc(O)cc4)c32)cc1 |
-9.833 |
| 29 |
C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)CCO)cc2)ncc1C(F)(F)F |
-9.831 |
| 30 |
CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O |
-9.830 |
| 31 |
NC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 |
-9.793 |
| 32 |
CC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-9.763 |
| 33 |
CC(C)[C@H](CO)Nc1nc(NCc2cccc(O)c2)c2ncn(C(C)C)c2n1 |
-9.725 |
| 34 |
Fc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1 |
-9.725 |
| 35 |
CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O |
-9.720 |
| 36 |
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12 |
-9.720 |
| 37 |
O=C(Cc1ccccc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12 |
-9.686 |
| 38 |
Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OC[C@H](O)C[NH+](C)C)cc2)n1 |
-9.683 |
| 39 |
O[C@H]1CC[C@H](c2[nH]ncc2-c2ccnc(NC3CCCC3)n2)CC1 |
-9.672 |
| 40 |
CC(C)n1cnc2c(NCc3ccccc3)nc(NC[C@@H](C)O)nc21 |
-9.668 |
| 41 |
CC(C)c1cnn2c(Nc3cccc(Cl)c3)nc(N[C@@H](CO)C(C)C)nc12 |
-9.666 |
| 42 |
CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21 |
-9.647 |
| 43 |
NC(=O)c1ccc(C(=O)Nc2cc(C3CC3)[nH]n2)cc1 |
-9.633 |
| 44 |
NC(=O)c1ccc(C(=O)Nc2cc(C3CC3)[nH]n2)cc1 |
-9.633 |
| 45 |
CNC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 |
-9.624 |
| 46 |
C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F |
-9.622 |
| 47 |
CC[C@H](Nc1nc(NCc2cccc(C)[nH+]2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-9.621 |
| 48 |
CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@H](C)O |
-9.619 |
| 49 |
CN(C)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 |
-9.613 |
| 50 |
CC[C@H](Nc1nc(NCc2ccc(C(F)(F)F)nc2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-9.600 |
| 51 |
O=C(Cc1cccc(Br)c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12 |
-9.564 |
| 52 |
O=C(Cc1cccc(F)c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12 |
-9.563 |
| 53 |
O=C1Nc2ccc(F)c3c(OCCO)cc(-c4ccc[nH]4)c1c23 |
-9.562 |
| 54 |
Cc1cccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)c1 |
-9.557 |
| 55 |
O=C1Nc2ccc(F)c3c(OCCCO)cc(-c4ccc[nH]4)c1c23 |
-9.540 |
| 56 |
Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1 |
-9.539 |
| 57 |
O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@@H](O)c4ccccc4)c3)cc12)c1ccccc1 |
-9.538 |
| 58 |
CC[C@H](Nc1nc(NC2CCC2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-9.526 |
| 59 |
CC[C@@H](O)[C@H](CC)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1 |
-9.526 |
| 60 |
CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-9.520 |
| 61 |
COc1ccc2cnc(Nc3ccc(N4CC[C@@H]([NH3+])C4)cc3)nc2c1C1CCCC1 |
-9.500 |
| 62 |
O=C1Nc2ccc(F)c3c(S[C@H]4CC[NH2+]C4)cc(-c4ccc[nH]4)c1c23 |
-9.493 |
| 63 |
C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 |
-9.465 |
| 64 |
CC[NH+](CC)Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1 |
-9.460 |
| 65 |
CCS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 |
-9.444 |
| 66 |
CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |
-9.442 |
| 67 |
Fc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Br)c2n1 |
-9.437 |
| 68 |
CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@H](O)C(C)C |
-9.434 |
| 69 |
[NH3+][C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncc(Br)c3n2)CC1 |
-9.432 |
| 70 |
NC(=O)c1ccc(CC(=O)Nc2cc(C3CC3)[nH]n2)cc1 |
-9.425 |
| 71 |
NC(=O)c1ccc(CC(=O)Nc2cc(C3CC3)[nH]n2)cc1 |
-9.425 |
| 72 |
CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncc(C(C)C)n2n1 |
-9.424 |
| 73 |
CS(=O)(=O)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1 |
-9.421 |
| 74 |
COC[C@@H](C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F |
-9.409 |
| 75 |
[NH3+]CCSc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O |
-9.403 |
| 76 |
Cc1cc(C)c(CNc2nc(N[C@@H](C)[C@@H](C)O)nc3c2ncn3C(C)C)cn1 |
-9.398 |
| 77 |
Fc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Cl)c2n1 |
-9.393 |
| 78 |
Cc1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1 |
-9.393 |
| 79 |
O=C1Nc2ccc(F)c3c(S(=O)(=O)CCO)cc(-c4ccc[nH]4)c1c23 |
-9.378 |
| 80 |
CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)NC)c4)n3)ccn2)cc1 |
-9.378 |
| 81 |
CC(C)c1cnn2c(NCc3ccc(Cl)cc3)nc(N[C@@H](CO)C(C)C)[nH+]c12 |
-9.369 |
| 82 |
CC[NH2+][C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n3ncc(C(C)C)c3n2)CC1 |
-9.364 |
| 83 |
[NH3+][C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4cccs4)cc3)n3ncc(Cl)c3n2)CC1 |
-9.363 |
| 84 |
CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@@H](O)C(F)(F)F |
-9.362 |
| 85 |
O=C(Cc1ccc(F)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12 |
-9.362 |
| 86 |
CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc21 |
-9.361 |
| 87 |
NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1 |
-9.357 |
| 88 |
CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 |
-9.357 |
| 89 |
CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(N)=O)cc3)nc1-2 |
-9.354 |
| 90 |
CC(C)n1cnc2c(NC3CCCC3)nc(NCCCO)nc21 |
-9.352 |
| 91 |
CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@H](O)C2)C(=O)C32CC2)cc1 |
-9.349 |
| 92 |
C[C@@H]1CCC[C@H]1N1C(=O)C2(CC2)c2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc21 |
-9.339 |
| 93 |
Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCC[N@@H+](C)CC4)cc3)ncc2F)n1C(C)C |
-9.331 |
| 94 |
CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 |
-9.327 |
| 95 |
C[C@@H](Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)C(C)(C)O |
-9.326 |
| 96 |
CC(C)c1cnn2c(Nc3ccc(S(C)(=O)=O)cc3)cc(Cl)nc12 |
-9.309 |
| 97 |
CCn1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21 |
-9.306 |
| 98 |
N#Cc1cnn2c(NCc3cc[nH+]cc3)cc(-c3ccccc3)nc12 |
-9.304 |
| 99 |
CSc1ncc2c(n1)CCc1cnc(Nc3ccc(N)cc3)nc1-2 |
-9.292 |
| 100 |
NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(CCc4ccncc4)c32)cc1 |
-9.283 |
Datasets
Models
