| 1 |
CC1=C2CC=NC(N)=C2C=C(NC(N)=O)[C@@H]1C(=O)N[C@H](CCn1c(=O)n(C)c(=O)c2ccc(F)cc21)CC(N)=O |
-10.094 |
| 2 |
CC(=[NH2+])N(CC[NH2+]Cc1c[nH]nc1N(C)C)Cc1cc2c([N+](=O)[O-])cncc2cc1O |
-9.942 |
| 3 |
NC(=[NH2+])N[C@H](C[NH3+])CN(Cc1cccc2c1ccc1cncn12)c1cccc(Cl)c1 |
-9.892 |
| 4 |
Nc1ncc2ccc(N3C[C@@H]([NH3+])[C@@H](O)[C@H](N4Cc5cccc(O)c5C4)C3)nc2c1C(=O)[O-] |
-9.853 |
| 5 |
CCNC1=CC2=C(N)N=CCC2=C(C)[C@H]1C(=O)N[C@H](CCn1c(=O)n(C)c(=O)c2ccc(F)cc21)CC(N)=O |
-9.740 |
| 6 |
Cc1cccc2c1c(=O)nnn2CCCC[NH2+]CCCC[NH2+]Cc1ccc(O)c(Oc2cc(C(=O)[O-])c3ccccc3c2)c1 |
-9.637 |
| 7 |
CNc1ccn2ncc(C[C@@H]3C[C@@H]4[C@H](CO)C[N+](Cc5ccccc5)=C(N)N4CO3)c2n1 |
-9.550 |
| 8 |
Cn1c(=O)c2cncc3ccc4cc([C@H]5[NH2+]CCc6c(C(=O)[O-])cccc65)cc1c4c32 |
-9.459 |
| 9 |
C[C@H]1CC[N@H+]([C@@H]2CN(c3ccc4cnc(N)c(C(=O)[O-])c4n3)C[C@@H]([NH3+])[C@H]2O)CC1 |
-9.212 |
| 10 |
[NH3+][C@@H]1CC[C@H](C(=O)[O-])N[C@@H](C(=O)N2CCCc3cnccc3C2)[C@@H]1O |
-9.205 |
| 11 |
O=C1C=Cc2cc(CN3C(=O)C[NH2+][C@H](CNc4ccccc4C(=O)N[C@@H]4CCC[NH2+]C4)C3=O)ccc21 |
-9.181 |
| 12 |
CC(=O)N[C@@H](C(=O)N1CCCc2cnccc2C1)[C@H](O)[C@@H](C)[NH3+] |
-9.148 |
| 13 |
C[NH2+]CCc1cc(Oc2ccc3ncn(CCC(=O)[O-])c3c2)cc(-c2cscn2)c1 |
-9.067 |
| 14 |
C[C@@H](O)[C@H]1C[NH2+][C@@H]2[C@@H]3C[NH2+]C[C@@H]3N(Cc3ccc4c(c3)C=CC4=O)[C@@H]2O1 |
-9.057 |
| 15 |
C/C(CCCC[NH3+])=C1\CO[C@H](c2cc3ccc4cncc5c(=O)n(C)c(c2)c3c45)[N@@H+]2CCCC[C@@H]2C1 |
-9.048 |
| 16 |
CN1Cc2c(O[C@H](C[NH+](C)C)c3cc4ccc(C(N)=O)c([O-])c4o3)ccc3cncc(c23)C1=O |
-9.035 |
| 17 |
[NH3+]C[C@@H]1CN(Cc2cccc3c2ccc2cncn23)c2cccc(c2)COCC(=O)N1 |
-9.028 |
| 18 |
O=c1[nH+]coc2c1ccc1cnccc12 |
-9.003 |
| 19 |
COC(=O)N(C1=CC=C(c2cc(C[NH3+])cc3oc4ccc(C(N)=O)c(=O)c-4cc23)CC1)c1c(CO)c(F)cc(O)c1OC |
-8.955 |
| 20 |
[NH3+]CC[C@H]1CCCC[C@H]1Nc1cc2ccncc2cc1NO |
-8.953 |
| 21 |
Cc1cccc([C@]23[C@H](CNC(=O)c4ccnc5c(O)cccc45)CC[C@H]2[C@H](C(=O)[O-])[NH2+][C@@H]3c2ccccc2)c1 |
-8.935 |
| 22 |
CCCN(c1ccc2ccncc2n1)c1cc(Cc2ccccc2)cc(F)c1C[NH3+] |
-8.931 |
| 23 |
O=C1N=Cc2c(OCC[NH2+]CCO)ccc3cncc1c23 |
-8.911 |
| 24 |
CNc1nc2cnccc2c2c1CN(CC[N@H+](C)CC/N=C/c1ccc(F)cc1)CC2(F)F |
-8.904 |
| 25 |
CC(=O)C1=CC(C(=O)NCc2cc(CN(CCC[NH3+])C(C)=O)ccc2O)=CC2=CN=C[C@H]21 |
-8.904 |
| 26 |
C[NH2+]Cc1cc(C)cc(F)c1CN1C[C@@H]2NC(=O)c3cnc4nccc5c4c3C2=C(C5)C1=O |
-8.880 |
| 27 |
CN1Cc2c(O[C@H](C[NH+](C)C)c3cc4ccc(C(=O)[O-])c(O)c4o3)ccc3cncc(c23)C1=O |
-8.859 |
| 28 |
Cc1c[nH]c(=O)nc1NCCC[C@H](c1cccc(-c2ccc3cnccc3c2)c1)[NH+]1CCCC1 |
-8.849 |
| 29 |
[NH3+]CC[C@@H]1CN(Cc2cccc3c2ccc2cncn23)c2cccc(c2)C[NH2+]CC[C@@H](O)C(=O)N1 |
-8.819 |
| 30 |
Cn1ncc2nc(C(=O)[O-])cc(CC3=C[C@@H](C(=O)N4CCC(C)(C)CC4)C(N)=C3)c21 |
-8.806 |
| 31 |
Cc1cc(F)c(CN2C[C@@H]3NC(=O)c4cnc5nccc6c5c4C3=C(C6)C2=O)c(CC(=O)N2CC[NH2+]C2)c1 |
-8.799 |
| 32 |
[NH3+]Cc1cccc(Cc2cc(C(=O)[O-])nc3cnccc23)c1 |
-8.782 |
| 33 |
Cc1ccc(O)cc1NC(=O)c1ccccc1[C@H]1O[C@@H]2[C@H](OC3=C(C(=O)[O-])C4=[NH+]C=NC4=CC3)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2O1 |
-8.780 |
| 34 |
O=c1nc(NCCC[C@H](c2cccc(-c3ccc4cnccc4c3)c2)[NH+]2CCCC2)cc[nH]1 |
-8.779 |
| 35 |
Cn1c(=O)c2ccc(F)cc2n(CCN2CC[N@H+](C)C[C@H]2C[NH3+])c1=O |
-8.776 |
| 36 |
N/C=[NH+]/[C@H](C[NH3+])CN(Cc1cccc2c1ccc1cncn12)c1cccc(Cl)c1 |
-8.772 |
| 37 |
O=C([O-])c1cncc2ccc(O[C@H]3[C@H](O)[C@H](O)[C@H](O)[C@H]3CO)cc12 |
-8.755 |
| 38 |
O=C(c1ccc2cnccc2c1)N1CC[NH2+]CC1 |
-8.743 |
| 39 |
CCCCNC(=O)c1ccccc1NC[C@H]1[NH2+]CC(=O)N(Cc2ccc3c(c2)C=CC3=O)C1=O |
-8.743 |
| 40 |
CCCC[NH2+]CCN(Cc1cc2c([N+](=O)[O-])cncc2cc1O)C(N)=[NH2+] |
-8.736 |
| 41 |
Cc1cc(F)c(CN2C[C@@H]3NC(=O)c4cnc5nccc6c5c4C3=C(C6)C2=O)c(C(=O)N(C)CC[NH3+])c1 |
-8.734 |
| 42 |
CC(C)COC[C@H]1CC[C@@H]([NH3+])[C@@H](O)[C@H](C(=O)N2CCCc3cnccc3C2)[NH2+]1 |
-8.732 |
| 43 |
Cc1cc(F)c(CN2C[C@@H]3NC(=O)c4cnc5nccc6c5c4C3=C(C6)C2=O)c(C(=O)N2CCC([NH3+])CC2)c1 |
-8.718 |
| 44 |
C[C@@H]1[C@@H]2[C@@H](Cc3c(F)c4c(c(=O)n31)C(=O)CNC(=O)C4)[N@H+](C)CCN2CCn1c(=O)n(C)c(=O)c2ccc(F)cc21 |
-8.712 |
| 45 |
[NH3+]Cc1cc(Oc2ccc3ncn(CCC(=O)[O-])c3c2)cc(-c2cscn2)c1 |
-8.686 |
| 46 |
C[NH2+]Cc1ccccc1CN1C[C@@H]2NC(=O)c3cnc4nccc5c4c3C2=C(C5)C1=O |
-8.667 |
| 47 |
NC1=[N+](c2c(CO)ccc(O)c2CO)C[C@@H](O)N1c1cccc(-c2cccc(Cl)c2)c1 |
-8.598 |
| 48 |
C[C@@]1(O)CO[C@H]([C@H](O)[C@@H]2[NH2+][C@H](Cc3ncnc4ncccc34)[C@H](O)[C@@H]2N)[C@H]1O |
-8.590 |
| 49 |
CCCC[C@@H]1C[C@@H]2C[NH2+]C[C@@H]2N1Cc1ccc2c(c1)C=CC2=O |
-8.569 |
| 50 |
Cc1cc(O)c(N)c2c1C[C@@H]([NH2+]C[C@H]([NH3+])C[C@H](C(=O)[O-])n1c(=O)oc3cc(F)ccc3c1=O)[C@H](NC(=O)[O-])C2 |
-8.557 |
| 51 |
CNC(=O)C[C@@H](CCn1c(=O)n(C)c(=O)c2ccc(F)cc21)NC(=O)[C@@H]1CC=C2C(N)=[NH+]Cc3cc(C)cc1c32 |
-8.555 |
| 52 |
CNC(=O)C[C@@H](CCn1c(=O)n(C)c(=O)c2ccc(F)cc21)NC(=O)c1c(NCO)cc(O)c2scc(F)c12 |
-8.551 |
| 53 |
NC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1Oc1ccc2cncc(C(=O)[O-])c2c1 |
-8.549 |
| 54 |
O=C(Nc1ccccc1C[NH2+]CCO)c1ccc2cnccc2c1 |
-8.541 |
| 55 |
Cn1c(=O)c2ccc(F)c3c2n(c1=O)C[C@H]1C[NH2+]CC[C@H]1N3 |
-8.541 |
| 56 |
[H]/N=C1\Cc2cc3n(c(=O)c2C(=O)N1C)[C@H](C)[C@@H]1[C@@H](C3)[N@@H+](C)CCN1CCn1c(=O)n(C)c(=O)c2ccc(F)cc21 |
-8.537 |
| 57 |
Cc1cc(F)c(CN2C[C@@H]3NC(=O)c4cnc5nccc6c5c4C3=C(C6)C2=O)c(C(=O)N[C@@H](C)O)c1 |
-8.533 |
| 58 |
[NH3+]Cc1cc(C(=O)[O-])cc(Oc2ccc3ncn(CCC(=O)[O-])c3c2)c1O |
-8.533 |
| 59 |
C/C=C1\C[C@@H]2CC[N@H+](CC)C[C@@H](c3ccc4c(c3)[nH]c(=O)c3cc(O)ccc34)N2C1 |
-8.530 |
| 60 |
CCCCC[C@@H]1C[C@@H]2C[NH2+]C[C@@H]2N1Cc1ccc2c(c1)C=CC2=O |
-8.528 |
| 61 |
COc1cc(NC(=O)c2c(F)cccc2C[NH3+])cc2ccncc12 |
-8.517 |
| 62 |
Cc1[nH]c2c3c(cc(O)cc13)-c1ccccc1[C@H]2[NH2+][C@@H]1CC[C@@H](Cn2c(=O)n(C)c(=O)c3ccc(F)cc32)C1 |
-8.505 |
| 63 |
CC(=O)C1=CC[C@@H](NC(=O)[C@H]([NH3+])C[C@H](C(=O)[O-])n2c(=O)oc3cc(F)ccc3c2=O)C(=O)C=C1 |
-8.502 |
| 64 |
Nc1nccc2c(/C=C/C[N@H+]3CC[C@@H](N[C@@H]4OC[C@@H](O)[C@H]4O)C3)cc(C(=O)[O-])nc12 |
-8.486 |
| 65 |
CCCCCC[C@@H]1C[C@@H]2C[NH2+]C[C@@H]2N1Cc1ccc2c(c1)C=CC2=O |
-8.481 |
| 66 |
Cn1c(=O)c2ccc(F)cc2n(CCCC[NH3+])c1=O |
-8.478 |
| 67 |
[NH3+]C[C@@H]1C[N@H+](Cc2cccnc2)C[C@@H]1C(=O)Nc1cccc(Cl)c1 |
-8.467 |
| 68 |
Cc1cccc([C@]23[C@H](CNC(=O)C[C@@H]4C=NC(=O)c5ccoc54)CC[C@H]2[C@H](C(=O)[O-])[NH2+][C@@H]3c2ccccc2)c1 |
-8.465 |
| 69 |
[NH3+]C[C@@H]1C[N@@H+](Cc2cccnc2)C[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1 |
-8.459 |
| 70 |
CNC(=O)C[C@@H](CCn1c(=O)n(C)c(=O)c2ccc(F)cc21)NC(=O)c1c(NC(N)=O)cc(O)c2cccc(F)c12 |
-8.447 |
| 71 |
C[C@@H](O)COc1cccc(O)c1Oc1ccc2cncc3c2c1[C@H](CO)NC3=O |
-8.440 |
| 72 |
N[C@H]1[C@@H](O)[C@@H](Cc2ncnc3ncccc23)[NH2+][C@H]1[C@@H](O)[C@H]1OC[C@]2(O)CCO[C@H]12 |
-8.438 |
| 73 |
CC(C)CCC[C@@H]1C[C@@H]2C[NH2+]C[C@@H]2N1Cc1ccc2c(c1)C=CC2=O |
-8.438 |
| 74 |
Cc1cccc(NCCCC[NH2+]CCCC[NH2+]Cc2ccc(O)c(Oc3cc(C(=O)[O-])c4ccccc4c3)c2)c1C(=O)[O-] |
-8.437 |
| 75 |
O=C1N[C@@H](CO)CN(Cc2cccc3c2ccc2cncn23)c2cccc(c2)[C@H]2CCC[C@H]1[NH2+]2 |
-8.430 |
| 76 |
O=C1/C(=C2/C=Cc3n[nH]cc3C2)NCCN1Cc1ccccc1 |
-8.427 |
| 77 |
CC1=CCC(C=O)=CN1CCN(Cc1cc2c([N+](=O)[O-])cncc2cc1O)C(N)=[NH2+] |
-8.415 |
| 78 |
CCC/C(C(=O)[O-])=C1\CC[N@H+](C/C=C/c2cc(C(=O)[O-])nc3c(N)nccc23)C1 |
-8.412 |
| 79 |
CC1=CC2=C[C@H](C3[C@@H](O)[C@@H](O)[C@H](O)[C@@H]3O)NC(=O)C2=CC1=O |
-8.408 |
| 80 |
CN(Cc1cc(=O)[nH]cc1C(=O)NO)C[C@H](CO)[N@@H+]1COc2cc(O)ccc2C1 |
-8.407 |
| 81 |
[NH3+][C@@H]1CCCN(Cc2cc(F)c(O)cc2F)[C@@H](C(=O)N2CCCc3cnccc3C2)[C@@H]1O |
-8.403 |
| 82 |
CC(F)(F)[C@@H]1OC[C@H](O)c2ccc(Oc3ccc4ncn(CCC(=O)[O-])c4c3)cc21 |
-8.379 |
| 83 |
Cc1cc(C[NH2+]CCC[NH2+]CCn2cnc3ccccc3c2=O)cc(Oc2cc(C(=O)[O-])c3ccccc3c2)c1 |
-8.376 |
| 84 |
Cc1cc(F)c(CN2C[C@@H]3NC(=O)c4cnc5nccc6c5c4C3=C(C6)C2=O)c(C2=C[C@@H](C=O)C=CC2)c1 |
-8.374 |
| 85 |
CNC(=O)C[C@@H](CCn1c(=O)n(C)c(=O)c2ccc(F)cc21)NC(=O)[C@@H]1CC=C2C=NNc3cc(C)cc1c32 |
-8.373 |
| 86 |
Cc1ccc(CN2C[C@@H]3NC(=O)c4cnc5nccc6c5c4C3=C(C6)C2=O)c(-c2c(O)c(F)cc3cccc(F)c23)c1 |
-8.371 |
| 87 |
Oc1cc(-c2ccncc2)ccc1Cn1ccc2ccccc21 |
-8.369 |
| 88 |
CC1(C)C[NH2+]C[C@H](Nc2cc3ccncc3c(O)c2O)C1 |
-8.363 |
| 89 |
CNC(=O)C[C@@H](CCn1c(=O)n(C)c(=O)c2ccc(F)cc21)NC(=O)[C@H]1c2cc(C)ccc2-c2ncccc2[C@@H]1C |
-8.348 |
| 90 |
COc1cc(-c2ccccc2)cc(Oc2ccc3ncn(CCC(=O)[O-])c3c2)c1O |
-8.341 |
| 91 |
NC(=[NH2+])Cc1cc2ccccc2cn1 |
-8.340 |
| 92 |
CN(C)C(=O)C1=C(NCC[NH2+]CCO)C(=O)N(c2ccncc2)C1 |
-8.340 |
| 93 |
CNC(=O)C[C@@H](CCn1c(=O)n(C)c(=O)c2ccc(F)cc21)NC(=O)[C@@H]1c2cc(C)ccc2-n2c(cccc2=O)[C@@H]1CO |
-8.331 |
| 94 |
COC(=O)N(C1=CC=C(c2cc(C[NH3+])cc3oc4ccc(C(N)=O)c(=O)c-4cc23)CC1)c1c(CO)c(O)cc(O)c1OC |
-8.330 |
| 95 |
NC(=O)c1ccc(CN2C[C@H]3[N@@H+](CC[C@@]3(O)c3ccc(F)cc3O)CC2=O)cc1 |
-8.324 |
| 96 |
NC(=O)c1ccc(CN2C[C@H]3[N@@H+](CC[C@@]3(O)c3ccccc3O)CC2=O)cc1 |
-8.323 |
| 97 |
C[C@@H]1[C@@H]2[C@@H](Cc3cc4ccc(=O)n(C)c(=O)c4c(=O)n31)[N@@H+](C)CCN2CCn1c(=O)n(C)c(=O)c2ccc(F)cc21 |
-8.319 |
| 98 |
CCNC(=O)c1cc(C)cc(F)c1CN1C[C@@H]2NC(=O)c3cnc4nccc5c4c3C2=C(C5)C1=O |
-8.317 |
| 99 |
CC(=O)N1C[C@@H](c2cccc(O)c2)[C@@H](O)[C@H]1C[NH3+] |
-8.312 |
| 100 |
CCCN1CCC[N@@H+](C)C[C@H]1c1ccc2c(c1)[nH]c(=O)c1cc(O)ccc12 |
-8.299 |
Datasets
Models
