| 1 |
MOL_02_034697 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CC[NH+]([C@H]([O-])[C@H](CC[NH2+]CC4CC4)c4ccc(OC(Cl)(Cl)Cl)c(Cl)c4)CC3)c21 |
-10.603 |
| 2 |
MOL_02_015514 |
[NH3+]CC1(c2cccc(-c3ccccc3)c2)CCN(c2ncnc3c2CCN3)CC1 |
-10.550 |
| 3 |
MOL_02_033292 |
CC[NH2+][C@H](O)Nc1nc(-c2ccc(C[NH+]3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)cc1C[NH3+] |
-10.513 |
| 4 |
MOL_02_034107 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CC[NH+]([C@H]([O-])[C@H](C[NH2+]CC4CC4)c4ccc(OC(Cl)(Cl)Cl)c(Cl)c4)CC3)c21 |
-10.385 |
| 5 |
MOL_02_009815 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CC[NH+]([C@H]([O-])[C@H](C[NH2+]CC4CC4)c4ccc(C(Cl)(Cl)Cl)c(Cl)c4)CC3)c21 |
-10.278 |
| 6 |
MOL_02_018026 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CC[NH+]([C@H]([O-])[C@H](C[NH2+]CC4CC4)c4ccc(C(Cl)(Cl)Cl)cc4)CC3)c21 |
-10.220 |
| 7 |
MOL_02_013706 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CC[NH+]([C@H]([O-])[C@H](CC[NH2+]C4CCOCC4)c4ccc(C(Cl)(Cl)Cl)cc4)CC3)c21 |
-10.188 |
| 8 |
MOL_02_009783 |
Cc1ccc([C@@H]2CC[NH2+]C[C@H]2N[C@H](O)c2cc(Cl)c(-c3c(Cl)cnn3C)o2)cc1 |
-10.174 |
| 9 |
MOL_01_030091 |
C[C@H]([NH3+])Cc1ccc(C[C@H](C)[NH3+])c2cc(CCCn3cnc4ncccc43)ccc12 |
-10.057 |
| 10 |
MOL_02_017700 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CC[NH+]([C@H]([O-])[C@H](C[NH2+]C4CCOCC4)c4ccc(C(Cl)(Cl)Cl)cc4)CC3)c21 |
-10.056 |
| 11 |
MOL_02_009744 |
Cc1ccc([C@@H]2C[C@@H](C[C@H](O)[NH2+]CCO)[NH2+]C[C@H]2N[C@H](O)c2cc(-c3c(C)cnn3C)c(C)o2)cc1C |
-10.029 |
| 12 |
MOL_02_009326 |
CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(Cl)c([C@H]([NH3+])[O-])c3)cn2CC[NH+]2CCC2)CC1 |
-10.004 |
| 13 |
MOL_02_009835 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CC[NH+]([C@H]([O-])[C@H](C[NH2+]C(C)(C)C)c4ccc(C(Cl)(Cl)Cl)c(Cl)c4)CC3)c21 |
-9.952 |
| 14 |
MOL_01_031295 |
[NH3+]Cc1ccc(-c2ccc3n2CCN3)cc1C[NH3+] |
-9.941 |
| 15 |
MOL_02_009945 |
Cc1ccc([C@@H]2CC[NH2+]C[C@H]2N[C@H](O)c2cc(-c3c(C)cnn3C)cn2C)cc1 |
-9.937 |
| 16 |
MOL_02_023489 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CC[NH+]([C@H]([O-])[C@H](C[NH3+])c4ccc(C(Cl)(Cl)Cl)cc4Cl)CC3)c21 |
-9.926 |
| 17 |
MOL_02_009761 |
Cc1ccc([C@@H]2C[C@@H](C[C@H](O)[NH2+]C[C@H](O)CO)[NH2+]C[C@H]2N[C@H](O)c2cc(-c3c(C)cnn3C)c(C)o2)cc1C |
-9.921 |
| 18 |
MOL_02_000496 |
CN(C)c1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(Cl)cc(Cl)c2)[NH2+][C@H]([O-])[C@@H]2C[N@@H+](Cc3ccccc3)[C@@H]([O-])[NH2+]2)c1 |
-9.908 |
| 19 |
MOL_02_034109 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CC[NH+]([C@H]([O-])[C@H](CC[NH2+]C4CCOCC4)c4ccc(OC(Cl)(Cl)Cl)c(Cl)c4)CC3)c21 |
-9.865 |
| 20 |
MOL_01_026467 |
O=C1C=CC(C)=C(C1=2)c3c(C2C)cc(C[NH3+])c(c3)C[NH3+] |
-9.847 |
| 21 |
MOL_02_045597 |
COc1ccc2nccc(CC[N@H+]3C[C@H](C[NH2+]Cc4ccc5c(n4)N[C@@H](O)CC5)[C@H](O)C3)c2n1 |
-9.803 |
| 22 |
MOL_02_009702 |
O=c1cc(N2CCOCC2)nc(C[C@H](O)Nc2ccccc2OCC[NH+]2CCCCC2)[nH]1 |
-9.790 |
| 23 |
MOL_01_030056 |
N[C@@]1([NH3+])C[C@]1(c1ccc(F)cc1)[C@H]([NH3+])CCCCc1cccnc1 |
-9.781 |
| 24 |
MOL_01_027820 |
Nc1ccc(n12)[nH]c(cc2=O)CC[C@H](O)CC[C@H](O)c3ccc(F)cc3 |
-9.687 |
| 25 |
MOL_01_024595 |
Clc1ccc(cc1)[C@H](CC([NH3+])(N)N)c2ccc(cc2)-c3ccncc3 |
-9.684 |
| 26 |
MOL_01_030681 |
[NH3+]C[C@@H](c1ccc(Cl)cc1)[C@H]([NH3+])Nc1ccc2cnccc2c1 |
-9.677 |
| 27 |
MOL_02_015378 |
[NH3+]C1(Cc2ccc3ccccc3c2)CCN(c2ncnc3c2CCN3)CC1 |
-9.676 |
| 28 |
MOL_02_008350 |
CCC[C@H](O)[NH2+][C@@H]1Cn2c(c(-c3ccc(O)cc3)c3c(N)ncnc32)[C@H]1C |
-9.619 |
| 29 |
MOL_01_025351 |
CCC(=[NH2+])N1CCc2cc(C[NH2+]CCC(=[NH2+])N[C@@H]3CCCc4ccccc43)ccc21 |
-9.616 |
| 30 |
MOL_01_027955 |
CCn1c2ccccc2c2cc([C@H](N)[C@H]([NH3+])Nc3ccc(C[NH3+])c(C[NH3+])c3)ccc21 |
-9.613 |
| 31 |
MOL_01_040534 |
O=C1N=C(N)S[C@@H]1c2cnc(OC)c(c2)[C@H]([NH3+])NCc3ccc(C(F)(F)F)cc3 |
-9.594 |
| 32 |
MOL_01_030524 |
NC(=[NH2+])c1cccc(-c2cccc(CC(=[NH2+])NCc3ccc4ccccc4c3)c2)c1 |
-9.594 |
| 33 |
MOL_02_035850 |
CC(C)[NH2+]C[C@H](Cc1cccc(C(Cl)(Cl)Cl)c1)[C@H]([O-])[NH+]1CCN(c2ncnc3c2[C@@H](C)C[C@H]3O)CC1 |
-9.585 |
| 34 |
MOL_02_024246 |
Cc1ccc([C@H](O)NCC2([NH3+])CCN(c3ncnc4c3CCN4)CC2)cc1 |
-9.577 |
| 35 |
MOL_02_019447 |
CCc1c(N)ncnc1N1CCC(c2[nH+]c(-c3ccc(Cl)c(C)c3)cn2CC[NH3+])CC1 |
-9.577 |
| 36 |
MOL_02_045713 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](C[NH3+])[C@@H]1O |
-9.572 |
| 37 |
MOL_02_032565 |
CC(C)c1ccc(N[C@H](O)[NH2+][C@@H]2CCN(c3ncnc4ccccc34)C2)cc1 |
-9.565 |
| 38 |
MOL_02_009548 |
C[C@@H]1C[C@@H](O)c2ncnc(N3CC[NH+]([C@H]([O-])[C@H](C[NH3+])c4ccc(C(Cl)(Cl)Cl)cc4)CC3)c21 |
-9.564 |
| 39 |
MOL_02_008766 |
COc1cc([C@H](O)[NH2+][C@@H]2CC[C@@H](O)N(C[C@H](O)[NH2+][C@H](CCCCN[C@H](O)c3ccccc3)[C@H](O)OC)[C@H]2O)cc(OC)c1OC |
-9.532 |
| 40 |
MOL_01_031718 |
Clc1ccccc1CC[C@@](C)(C[NH3+])N[C@H]([NH3+])c2cccc(c2)CC(F)(F)F |
-9.532 |
| 41 |
MOL_02_009750 |
Cc1ccc([C@@H]2CC[NH2+]C[C@H]2N[C@H](O)c2cc(-c3c(Cl)cnn3C)co2)cc1 |
-9.513 |
| 42 |
MOL_02_009587 |
CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(Cl)c(C(Cl)(Cl)Cl)c3)cn2CC[NH+]2CCCC2)CC1 |
-9.508 |
| 43 |
MOL_01_026672 |
[NH3+]Cc1cccc(-c2cc(NCCc3cccnc3)nc(C[NH3+])n2)c1 |
-9.489 |
| 44 |
MOL_01_028275 |
CNc1cccc(CCc2ccc([C@@H]3[C@@H](C[NH3+])N(C(=[NH2+])C4CCCCC4)[C@H]3C[NH3+])cc2)c1 |
-9.468 |
| 45 |
MOL_02_009355 |
Cc1ccc([C@@H]2CC[NH2+]C[C@H]2N[C@H](O)c2cc(Cl)c(-c3c(C)cnn3C)o2)cc1 |
-9.457 |
| 46 |
MOL_02_045687 |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(O)(O)N[C@H](O)[C@H]([NH3+])C[C@H]([NH3+])[O-])[C@@H](O)[C@H]1O |
-9.452 |
| 47 |
MOL_02_009549 |
Cc1ccc([C@@H]2C[C@@H](CC[NH+]3CCC(O)CC3)[NH2+]C[C@H]2N[C@H](O)c2cc(-c3c(C)cnn3C)c(C)o2)cc1C |
-9.444 |
| 48 |
MOL_01_016284 |
NC1=[NH+]CCN(Cc2ccccc2C(F)(F)F)[C@H]1CC(=[NH2+])NC1CCCCC1 |
-9.438 |
| 49 |
MOL_02_030820 |
CC[NH2+][C@H](NCCn1cnc2ccccc21)N1CCN(c2cnn(C)c2)[C@@H](O)C1 |
-9.432 |
| 50 |
MOL_02_045707 |
CC(O)(O[C@H]1[C@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1O)O[C@H]1[C@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1O |
-9.432 |
| 51 |
MOL_02_045607 |
COc1ccc2nccc(N(C)C[C@]3(O)CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 |
-9.431 |
| 52 |
MOL_02_034523 |
Nc1nc(-c2cccc(C[NH3+])c2)c(-c2ccncn2)n2nc(Cc3cncn4ccnc34)nc12 |
-9.417 |
| 53 |
MOL_02_009662 |
Cc1cccc([C@H](N[C@H](O)c2ccc3cnccc3c2)C2CC[NH2+]CC2)c1 |
-9.416 |
| 54 |
MOL_01_029206 |
[NH3+]Cc1ccc(Cl)cc1NC(=O)c2cccc(c2)-n3ccnc3 |
-9.412 |
| 55 |
MOL_02_024422 |
CC(C)Nc1ccnc(N2CC[C@@H]([C@H](C[NH3+])n3cc(-c4ncnc5c4CCN5)cn3)C2)n1 |
-9.407 |
| 56 |
MOL_01_026112 |
[H]/N=C(\c1cc(C[NH3+])c(C[NH3+])c(C[NH3+])c1)c1cccc2c1ccn2C |
-9.404 |
| 57 |
MOL_01_027205 |
C[N+]1=C(N)c2c(ccc(C(=[NH2+])NCc3ccc(F)cc3)c2C[NH3+])N[C@@H]1c1ccc(F)cc1 |
-9.400 |
| 58 |
MOL_02_025697 |
[NH3+]Cc1cc(Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)ccc1N1CCC(O)CC1 |
-9.385 |
| 59 |
MOL_02_036379 |
C[C@@H]1CCc2ncnc(N3CC4(CC[NH2+]CC4)c4cc(CC[NH3+])ccc43)c21 |
-9.382 |
| 60 |
MOL_01_032736 |
CCc1ccc([C@H](O)Cc2c(Cl)cncc2Cl)c(CC[C@H]([NH3+])O)c1CC |
-9.378 |
| 61 |
MOL_01_027648 |
Cc(c1)ccc(c12)c(C[C@H](N)[C@H]([NH3+])N)nc3c2c(N)ncc3 |
-9.363 |
| 62 |
MOL_01_002043 |
[NH2+]1CC[NH2+]C1[C@H](O)N([C@H]2C[NH2+]C[NH2+]2)Cc(c(F)n3)cc(c34)cc(F)nc4F |
-9.356 |
| 63 |
MOL_02_007866 |
ON[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[NH2+]CCCCCC[NH2+][C@@H](O)[C@@H](Cc1ccc2ccccc2c1)NO |
-9.338 |
| 64 |
MOL_01_010651 |
c1ccccc1C[NH2+][C@H](CC[NH3+])CCc2cccc(c23)cncc3 |
-9.331 |
| 65 |
MOL_02_034492 |
C[NH2+][C@H](O)Nc1nc(-c2ccc(C[NH+]3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)cc1N |
-9.324 |
| 66 |
MOL_02_009767 |
Cc1cnn(C)c1-c1cc([C@H](O)N[C@@H]2C[NH2+]C[C@H]2c2ccc(C(Cl)(Cl)Cl)cc2)oc1C |
-9.318 |
| 67 |
MOL_02_022275 |
C[NH2+]C[C@H](O)COc1cccc(-c2nc(NCCC[N@H+]3CCC[C@H]3[O-])cc(-c3cc4ccccc4o3)n2)c1 |
-9.315 |
| 68 |
MOL_02_009775 |
CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(Cl)c(C(Cl)(Cl)Cl)c3)cn2CC[NH3+])CC1 |
-9.304 |
| 69 |
MOL_02_033063 |
[NH3+]Cc1cc2ccccc2nc1-n1cnc(C[NH3+])c1C[NH3+] |
-9.303 |
| 70 |
MOL_01_031450 |
C[C@H]([NH3+])c1ccc(Cl)cc1N[C@H]([NH3+])Cc1cccc2ccccc12 |
-9.297 |
| 71 |
MOL_02_045648 |
C[C@@H](CC[C@H](C)[NH3+])C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O |
-9.293 |
| 72 |
MOL_02_045763 |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CC[C@@H](CC[NH3+])CCCCC[NH3+])[C@H](O)[C@@H]1O |
-9.289 |
| 73 |
MOL_02_024085 |
[NH3+]Cc1cnc2c(NC3CC3)cc(Nc3cc(N(C[NH3+])C[NH3+])cc(N4CC[NH+](CCO)CC4)c3)nn12 |
-9.271 |
| 74 |
MOL_02_023375 |
Cc1ccc2ncnc(N3CCC[C@]4(CC[NH2+]C4)C3)c2n1 |
-9.265 |
| 75 |
MOL_01_029898 |
Nc1c(Cl)cccc1NC(=O)[C@@H](NC(=O)c1ccccc1Cl)[C@@H](N)[NH3+] |
-9.246 |
| 76 |
MOL_02_026593 |
N[C@@H]([NH3+])C1CCN(c2cccc3nccn23)CC1 |
-9.244 |
| 77 |
MOL_02_009056 |
Cc1ccc([C@H](N[C@H](O)c2ccc3cnccc3c2)C2CC[NH2+]CC2)cc1C |
-9.230 |
| 78 |
MOL_02_009416 |
[NH3+]Cc1cc(N[C@H](O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1Cl |
-9.228 |
| 79 |
MOL_02_009184 |
[NH3+]Cc1cccc(N[C@H](O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1O |
-9.225 |
| 80 |
MOL_02_025751 |
Cc1ccc([C@H](C[NH+]2CCC([NH+](C)C)CC2)[C@H]([O-])[NH+]2CCN(c3ncnc4c3[C@@H](C)C[C@H]4O)CC2)cc1Cl |
-9.221 |
| 81 |
MOL_02_008884 |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C[C@H]([NH3+])CC2CCCCC2)[C@@H](O)[C@H]1O |
-9.208 |
| 82 |
MOL_02_009173 |
Cc1ccc([C@H](N[C@H](O)c2ccc3cnccc3c2)C2CC[NH2+]CC2)cc1C[NH3+] |
-9.207 |
| 83 |
MOL_01_000904 |
CCc1ccc(NC)c(c1)CN[C@H](O)[C@H]([NH2+]C)n(c2=O)cc(F)c(c23)[nH]c4c3cccc4 |
-9.206 |
| 84 |
MOL_01_032245 |
[NH3+]Cc1ccc(N[C@H]([NH3+])CN[C@H]([NH3+])Cc2cccc3ccccc23)c(C[NH3+])c1 |
-9.198 |
| 85 |
MOL_01_028752 |
[NH3+]Cc1cc(C[N@H+]2CCC[C@@H]([C@H]([NH3+])Nc3ccccc3Cc3cccnc3)C2)ccc1F |
-9.197 |
| 86 |
MOL_02_009560 |
O=c1cc(N2CCOCC2)nc(C[C@H](O)Nc2cccc(Cl)c2O)[nH]1 |
-9.194 |
| 87 |
MOL_02_027809 |
C[NH2+]CCn1cc(-c2ccc(Cl)c(C)c2)[nH+]c1C1CCN(c2ncnc(N)c2N)CC1 |
-9.192 |
| 88 |
MOL_02_009644 |
Cc1cc([C@H](N[C@H](O)c2ccc3cnccc3c2)C2CC[NH2+]CC2)cnc1C |
-9.192 |
| 89 |
MOL_02_033147 |
O=c1cc(N2CCOCC2)nc(C[C@H](O)Nc2ccccc2O)[nH]1 |
-9.182 |
| 90 |
MOL_02_017998 |
Cc1cc(-c2cn(CC3C[NH+](C)C3)c(C3CCN(c4ncnc(N)c4C)CC3)[nH+]2)ccc1Cl |
-9.170 |
| 91 |
MOL_02_045608 |
CCC[NH2+][C@H](CC[C@H]([NH3+])C(O)O)C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O |
-9.161 |
| 92 |
MOL_01_029228 |
C[C@](C[NH3+])(COc1ccc(C[NH3+])cc1C(F)(F)F)N[C@@H]([NH3+])c1ccc(C(F)(F)F)cc1 |
-9.158 |
| 93 |
MOL_01_026927 |
CCCc1ccc([C@H]([NH3+])Nc2ccc(OC)nc2[C@H]([NH3+])NCC2CCOCC2)c2ccccc12 |
-9.156 |
| 94 |
MOL_01_007514 |
Fc1cc(F)c(F)cc1C[C@H]([NH3+])C[C@H]([NH3+])N(C2)CCn(c23)cnc3-c4ccccn4 |
-9.153 |
| 95 |
MOL_02_045684 |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CCCCc2ccccn2)[C@@H](O)[C@H]1O |
-9.147 |
| 96 |
MOL_01_029476 |
Cn1cc(N[NH2+]N[C@H]([NH3+])CCc2ccc(F)cc2)c2ccccc21 |
-9.144 |
| 97 |
MOL_01_014798 |
[NH3+]Cc1c(Cl)cc(Cl)cc1[C@H]([NH3+])Nc2cccc(c23)cccn3 |
-9.140 |
| 98 |
MOL_02_009330 |
CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(Cl)c(C)c3)cn2CC[NH+](C)C)CC1 |
-9.138 |
| 99 |
MOL_02_002683 |
C[N@H+](CCC[NH2+][C@H](O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@@H](O)[C@H]1O |
-9.138 |
| 100 |
MOL_01_029023 |
C=C(C[C@H]([NH3+])/C(C)=N/c1cc(C(F)(F)F)ccc1Cl)c1cc(C[NH3+])c(C[NH3+])cc1C[NH3+] |
-9.134 |
Datasets
Models
