| 1 |
NC(=O)NC(=[NH2+])CNc1c[n+](CN2CCC[C@H](O)C2)n2c1NCc1ccccc1-2 |
-11.328 |
| 2 |
C[C@@H](CNC1=NC=C2CC=c3[nH]c4[nH]c5c(O)cccc5c4c3=C2C1=O)C1=CCC(CO)=NC1 |
-10.763 |
| 3 |
C[C@H](CO)CC(=O)CN1C2=C[C@H](O[C@@H](C)[NH3+])C=C[C@H]2c2c(C(F)F)cncc21 |
-10.735 |
| 4 |
O=C([O-])C[C@@H]1Cc2c(c3c(O)cc(Cl)cc3n2C2=CCC(O)(O)CN2)N1 |
-10.571 |
| 5 |
CN(CCO)c1ccc(-c2cc(F)c(N)c3c2CN(c2ccc(CO)cc2)C3=O)cc1 |
-10.416 |
| 6 |
C/C(=C\CC[C@@H](Cl)[C@H]1Oc2c(C(C)(C)O)ccc3c2C2=C1CN[N+]2=CN3)[N-]O |
-10.399 |
| 7 |
Cc1cncc2c3c(nnc12)[C@](C)(NC(=O)CCO)C[C@H]3[C@H]1C[C@@H](O)CC[NH2+]1 |
-10.379 |
| 8 |
C[C@@H](Nc1n[nH]c2c1CC1=C(NN[C@@H]1[C@@H]1CCCC1(O)O)N2C)OCO |
-10.212 |
| 9 |
CC1=NC[C@@H]2N=C3CCO[C@H]4C(=O)C(NCCC[C@@H](C)O)=NC(=C34)C2=C1 |
-10.188 |
| 10 |
O=C1[N-]Oc2cccc3c2C2=C1C1=C4C2=C(CN4C2=C(CC=NC2)N1)[C@](O)(CCCO)C3 |
-10.182 |
| 11 |
NC(=O)CCOC1=C2C(=C(CCCO)C1)NC=Nc1ccccc12 |
-10.181 |
| 12 |
O=C1/C(=C\NCC[NH2+]CO)C2=NC([C@@H](O)C3CCC3)=C3C=CCC=C3N12 |
-10.142 |
| 13 |
CN/C(=N\C=[NH2+])C1=CCc2nc3c4c(cn[nH]c(C5=CCC(F)=CC5)nn4c2C1)CC3 |
-10.127 |
| 14 |
C[P+](O)(O)NC(=[NH2+])c1cc(N[C@H]2CCC[C@H]2O)c2c3ccc(F)c4c3n(c2n1)CN4 |
-10.102 |
| 15 |
CC(N)=[NH+]C(=O)CCN1NC2=CCC=C3C2=C1C=C1C=CC(N)=[NH+]C[C@@H]13 |
-10.075 |
| 16 |
Cc1cc(CC[C@H](C)O)c2ccc(NCC=O)c(O)c2c1O |
-9.982 |
| 17 |
Nc1c(CNO)cc2c3c1C(=O)N=C1C(F)=CC=C([C@@H]13)[C@@]1(O)C[C@H]3CC(=O)C[C@H](C3)N21 |
-9.939 |
| 18 |
COOC/C=C/c1cc(NC[C@@H](C)[NH3+])c(O)c2c(C)c(O)ccc12 |
-9.933 |
| 19 |
CCN(C)c1cnc2[nH]c3[nH]nc(NC[NH2+]CCO)c3c2c1 |
-9.927 |
| 20 |
NC(=O)/C=C1\CC2=C(N1)N1C(=O)CCC(=O)[C@@H]1C[C@@H]2C[C@@H]1CCOC1 |
-9.926 |
| 21 |
O=C1C2=C(CCC2)c2c(NC3CCCC3)nc3c([n+]21)NCCN3 |
-9.920 |
| 22 |
Nc1n[nH]c2c1cc(-c1ccncc1)c1cc(CO)ccc12 |
-9.898 |
| 23 |
CC[C@H](O)C(=O)N1CCC2=C3[C@H](C1)Nc1c(-c4ccc([C@@H](C)C(=O)[O-])cc4)cnc4[n+]1[C@@H]3[C@H](CN4)C2 |
-9.889 |
| 24 |
O=C1C[C@@H](CC[PH](=O)[O-])c2nc3c(NC4CP(O)C4)ccnc3n21 |
-9.882 |
| 25 |
CC1=CC=NC(OCNC2=[NH+]N([O-])CC2)=C2CN(C(=O)C(CO)CO)C(=O)[C@@H]12 |
-9.848 |
| 26 |
O=C1CC(CCc2ccc(O)cc2)=Cn2c([C@@H](O)C3C=CC=CC=C3)nc3cccc1c32 |
-9.838 |
| 27 |
CC(=O)N=C1C=CC(=Nc2c(O)cccc2C[C@@H]2C[C@H](O)[C@@H](O)[C@H]2O)C=C1 |
-9.831 |
| 28 |
C[C@@H]1C[NH2+][C@H](c2cc3c(c(=O)[nH]2)C(=O)N[C@H]3c2cccc(C(F)(F)F)c2)C1 |
-9.804 |
| 29 |
C[C@H](CO)ONC1=NC2=C3[C@H]1NCN3[C@H](C)CC=C2N(C)CC1=CCC=C(F)C1 |
-9.803 |
| 30 |
CC(=O)CNc1cc2c3c(c1O)-c1cc(C(=O)CCO)nc4ccc(c-3c14)NN=N2 |
-9.769 |
| 31 |
C[C@]1(O)OCN2c3ccc(O)c4c3-c3c(cccc3[C@H]21)/C4=[NH+]\C(=O)CCCO |
-9.768 |
| 32 |
Cc1ccc2c(n1)[N-]C1=C3CCC[C@H]3Nc3[nH]c(C[C@@H](O)CC(=O)[O-])c(c31)N2 |
-9.704 |
| 33 |
CC(=O)CCC1=C2NNC(N[O-])=C2N=C2C=CN=C[C@H]21 |
-9.692 |
| 34 |
CO[C@@H]1NN2CC(=O)N3C2=C1Oc1nc(NCCCO)[nH]c(=O)c13 |
-9.676 |
| 35 |
CC[C@@]1(C)CC[C@@H](c2nc3c4c(nn(C5=CCC(NCN)=N5)c4n2)NCC3)C1 |
-9.675 |
| 36 |
CC(C)[C@@H](O)[C@H]1C2=CC(F)=CC=C3Nc4cc(C=O)cc(c4[C@@H]32)N1C |
-9.657 |
| 37 |
CN1OC2=CN=CC(/C=C/CC(=S)C(=O)[O-])=C3N=C(CC(N)=O)N=C1[C@@H]23 |
-9.650 |
| 38 |
OC1=CC=C[C@H](C2=NC3=C(/C=N/c4ccccc4O)C[NH+]=CN3N2)C=C1 |
-9.622 |
| 39 |
CC1=C2ONC3=C2[C@H](N1)SC1=C([C@@H](C)CO)N=C2N=C[C@H](CC[NH3+])C3=C=C21 |
-9.596 |
| 40 |
Cc1cc(C(N)=O)ccc1-c1cc2c(C3=C=C/C=C(/NCO)CNC3=O)c(=O)ccc-2c[nH]1 |
-9.590 |
| 41 |
OCCCCc1cc2[nH][nH]c3[nH]nc4nc5n(c(c1)c2-c43)CCCCN5 |
-9.551 |
| 42 |
CC(=O)NNN[C@@H]1C(=O)N(c2ccc(O)cc2)C(=O)c2cnccc2C1(F)F |
-9.544 |
| 43 |
COC1=NC=C(Nc2nc3c(-c4cc5ccccc5nn4)c(Cl)cnc3[nH]2)CN1 |
-9.535 |
| 44 |
CC1=COCc2ccc(-c3c(C)cnc4[nH]c5c(nc6[nH]c(C)nn65)c34)cc21 |
-9.529 |
| 45 |
CCN1C(=O)CN=C2C1=C[C@H]1c3c(O)n[nH]c3-n3c1c2c(=O)n([O-])c3=O |
-9.521 |
| 46 |
Nc1ccccc1-c1[nH]c([C@@H]2CC(Cl)=C(CC(=O)[O-])C2)c2c(O)cccc12 |
-9.519 |
| 47 |
C[C@@H](O)CCc1cc(C2=CC3=C(/C=C/[C@H]4C[NH+]=C(N)O4)NNC3=C3CCCN23)ccc1F |
-9.518 |
| 48 |
C[C@H]1C[C@H]2Cc3ccnc4c3C3=C2[C@H]([NH+]=C(N[C@@H]2C[C@H](F)CS2)[C@@H]3N4)[C@H]1O |
-9.508 |
| 49 |
[H]/N=C1\NC(NCCCO)=N\C1=C1\CCCC(=O)[C@H]1S[C@]1(C)CCC[C@H]1O |
-9.495 |
| 50 |
COCC1=C(N)c2c(O)c3c(c4c2C1=C[C@@H]1C(=O)NC=N[C@H]41)NNC3 |
-9.485 |
| 51 |
CC1=CC(=O)c2cccc3c4c(cc1c23)[C@H]([C@H]1C[C@@H](C(=O)[O-])CC[NH2+]1)NC4=O |
-9.480 |
| 52 |
COc1cc(O)c2c(c1)/C(=N\C(=S)CNO)N=C2N |
-9.473 |
| 53 |
Cc1nc(C)c2[nH]c(=O)c3[n+](c2n1)C[C@@H](C=[NH2+])N3 |
-9.458 |
| 54 |
C[C@@H](C(=O)[O-])[C@H](O)[C@H](O)CCNc1nccc2ncc(-c3ccc(C(N)=O)cc3)cc12 |
-9.442 |
| 55 |
CO[S@@+](O)/C=N/C1=CC([C@@H]2N=C[C@H]3OCC[C@@H]3O2)=C(C)C=NN1 |
-9.441 |
| 56 |
C[C@@H]1CN(c2cc(O)c(O)c3oc(NCCO)nc23)C(=O)[C@@H]1O |
-9.439 |
| 57 |
C[C@@H]1NC[C@@H]2N=C(Cc3c(NCc4cccc(O)c4)[nH]c4c3[C@@H]3C(=CCC=C32)C4)O1 |
-9.415 |
| 58 |
CC[C@@H]([NH3+])CNC1=NOC[C@@H]1C1=CC(=C=C2CCCCC2)C2=C([O-])CN=C2N1 |
-9.405 |
| 59 |
COc1ccc(N2CC(CC[C@H]3NN4C=CCC=C34)=C(N)C2=O)cc1 |
-9.392 |
| 60 |
NC(=[NH2+])C1=CCC=C([N-]c2n[nH]c3c2[C@@H](CC2C=CCC=C2)CC3)C1 |
-9.391 |
| 61 |
C[C@@H](O)CCC1=NC(=O)c2cccc3c2N2C1=N[C@H]1C=CC=CC4=NC(O)(O)N3[C@]412 |
-9.389 |
| 62 |
CC[C@H](C)C1=CC=NC2=C3C1=C[C@@H](C1=CC4=C(CNN4)CN1)C1=C3N(CN2)OC1 |
-9.388 |
| 63 |
O=C([O-])[C@H]1C[NH2+][C@@H](C/[NH+]=c2\c(O)ccc3[n-]nc4c([nH]c5cccc(O)c54)c2-3)C1 |
-9.381 |
| 64 |
O=C1N/C(=C\CCO)C2=C1C1=C(NCN1)C1=NC3=CC=CCC3=N[C@H]12 |
-9.378 |
| 65 |
CC(C)[C@H]1CN(CC2=C(C(=O)[O-])CN/C2=C\N/N=C2\CCC=CN2)C[C@@H]1O |
-9.378 |
| 66 |
CC[C@H](C)[C@H]1c2cc(CC(=O)[O-])cc3c2C2=C4[C@@H]1C(=O)N[C@@H]4CC=CN2C3=O |
-9.370 |
| 67 |
O=C1C[C@@H](CC2=c3[nH]nc4c3=C(CC([O-])=C4)C3=C(C2)C[C@@H]2CC[C@H]32)NO1 |
-9.356 |
| 68 |
C[C@]1(CO)OCC2=C(S[C@H](CO)C2)[C@@H]2C=NC=C3Cc4cncc1c4N=C32 |
-9.352 |
| 69 |
OC[C@H](O)CN1N=C(c2ccc(O)cc2)[C@@H]2NNC3=NCC1=C32 |
-9.342 |
| 70 |
C[C@H](CN/N=C1\C(=O)Nc2cccc(OCC(C)(C)O)c21)C(N)=O |
-9.342 |
| 71 |
C[C@H]1CC(=O)C2=C=C(CC3=CNCC(C(=O)[O-])=C3)c3ccc(O)cc3C(O)=C21 |
-9.338 |
| 72 |
COc1ccc(NC2=C/C(=C(/C)[C@@H](C)C[C@@H]3CCCCC[C@@H]3O)C=NN2)cc1 |
-9.337 |
| 73 |
C[C@H]1CCCC(NC2=C3C(=CN=C4c5cnc(C(N)=O)cc5N[C@H]43)CN2)=[NH+]1 |
-9.335 |
| 74 |
[H]/N=C/N1CC[C@H](C/N=C2\Cc3c(cccc3-n3nc(C(F)(F)F)[nH]c3=O)C2=O)C1 |
-9.323 |
| 75 |
Cc1ccc(CC[C@H](C)C2CCCCC2)c2[nH]c3c(NC4=CCC(F)=CC4)[nH]c(=O)n3c12 |
-9.320 |
| 76 |
CCc1cnc2cc(CC(=O)OC)c3c4c2c1CC=4[C@@H]1C(=C(OC)C=3)C[N@@H+]([O-])N1O |
-9.312 |
| 77 |
NC(=O)c1ccc2c(c1)N/C1=C(\N[C@H]3C[C@H](O)[C@@H](C(F)(F)F)C3)CC=C=CNN12 |
-9.309 |
| 78 |
CC1=C(Cc2ccc(O)cc2)c2nc(CC(=O)[O-])[nH]c2C1 |
-9.307 |
| 79 |
CC(C)CC(=O)NC(=O)C[C@@H]1C[C@@H](OC2=CN([C@H]3CC[C@](NNCCC=O)(C(F)F)C3)C(=O)NC=N2)[C@H](CO)O1 |
-9.304 |
| 80 |
CC[C@H](C)c1cc(C)c(C[C@H]2CCn3[nH+]c(C(=S)CC(=O)[O-])nc32)[nH]c1=O |
-9.297 |
| 81 |
Cc1c(/C=C/C(N)=O)c(=[NH2+])c2c(n1CO)NCN2 |
-9.294 |
| 82 |
COC1=C[C@@H](c2cc(C(=O)[C@@H]3CCN(CO)C3)ccc2O)C=C[C@@H]1CO |
-9.294 |
| 83 |
CCN(CO)c1ccc2c(c1)N1C[C@@H](CO)C3=NNC4=CCNC(=O)[C@H]2C4=C31 |
-9.292 |
| 84 |
CCCCN(C)c1ccc2c(c1)-c1c(NC[C@@H](C)O)n[nH]c1[C@H]2C |
-9.269 |
| 85 |
C[C@H]([NH3+])CCCOc1cnnc(-c2c(O)ccc3c2C2=C(CC(C(N)=O)=C2[O-])C3=O)c1 |
-9.268 |
| 86 |
CC(=CNc1ncc2[n+]3c1c1c(n3[C@@H](C)N2)N[C@H]2CCC[C@H](O)C[C@H]2C1)CCN([NH3+])O |
-9.256 |
| 87 |
OCc1ccc([C@@H]2C(O)=CC=C[C@H]2c2n[nH]c(CS)n2)cc1 |
-9.255 |
| 88 |
[H]/N=C/[C@H]1CC2=C(C1)C1=CNC(CNC(C)=[NH2+])=c3cccc4c3=C1C(=NC4)N2 |
-9.254 |
| 89 |
Cc1c([C@H](S)C2CCOCC2)cn(NCCCCCO)c(=O)c1C |
-9.251 |
| 90 |
CC1=N/C(=C2/CCCCOC2)NC2=C(C[C@@H]3C=CCC=C3F)NC(=O)[C@H]12 |
-9.249 |
| 91 |
CC(=O)/N=C1\N=CNC(=O)\C1=C1/c2[nH]c3ccc(F)cc3c2N[C@@H]1O[C@@H]1O[C@H](C(=O)NN)C[C@H]1C |
-9.234 |
| 92 |
CC(=O)C[C@H]1N=C(/C=N/C=C(\C)CO)c2[nH]nc3c2C1=CCN3 |
-9.226 |
| 93 |
CC(C)(O)CCNc1nnc2cccc(N3CC[C@@](C)(O)C[NH2+]C3)c2n1 |
-9.219 |
| 94 |
O=C1CCCN1C/N=C1/C=C(F)Cc2[nH]c3c(c21)N(C[C@@H]1C[C@H](Cl)N(O)C1)[NH2+][N-]3 |
-9.206 |
| 95 |
O[C@H](C1=NN2C(=C3C[C@H](F)C[C@H]13)CNC2=C1C=CCC=C1)c1ccccc1 |
-9.197 |
| 96 |
O=C1CCN/C(=N/C2=Cc3nc(/C=C\[C@@H]4C=C[C@H](O)CCC4)c4ccccc4c3N(O)C2)CN1 |
-9.195 |
| 97 |
COC1=CC2=C(C1)C(N)=C1C3=C(N=C[C@H]1C(N)=O)[C@@H]1CN=Cc4ccc2c3c41 |
-9.190 |
| 98 |
CCO[C@H]1CNC=C(c2c3c(nc4[nH]c5c(c24)CN[C@H]5Cl)NC[C@H]3NO)C1 |
-9.185 |
| 99 |
CN(C[C@H]1CC[C@H](C=[NH2+])C1)C1=C(N)[C@H]2C(=O)/N=C\CN/C=C2/C1=C1\CC[C@@H](C(=O)[O-])C1 |
-9.181 |
| 100 |
C[C@H](O)[C@@H]1NNC[C@H]1CNC1=N/C(=[NH+]\CCCC(=O)[O-])C(=O)C2=CCC=C[C@@H]21 |
-9.179 |
Datasets
Models
