Datasets:
Tasks:
Other
Multilinguality:
monolingual
Size Categories:
1K<n<10K
Language Creators:
machine-generated
Annotations Creators:
machine-generated
ArXiv:
License:
| smiles,selfies,target | |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c4c(c3)C3(CCC3)CN4)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][S][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][O][C][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][N][Ring1][=Branch2][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],-0.1256793209462213 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCOCOC3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][C][C][O][C][O][C][Ring1][#Branch1][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1],-0.1256793209462213 | |
| CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)c2ccccc21,[C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][N][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2],-0.11986212976227341 | |
| CCN1CC[NH+]2CCS(=O)(=O)N(C)C3C=C(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)C=C1C32,[C][C][N][C][C][NH1+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring2][C][C][Ring2][Ring1][Branch2][Ring2][Ring1][S],-0.11986212976227341 | |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccsn4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][N][=Ring1][Branch1][C][=C][Ring1][O][Ring1][P][N][=C][Ring2][Ring1][=Branch1][N],-0.08973701270622786 | |
| COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)CS3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][C][S][Ring1][N][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],-0.08909183926735639 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(Nc2cccnc2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1],-0.08909183926735639 | |
| CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2C[NH2+]CC[NH2+]2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][NH2+1][C][C][NH2+1][Ring1][=Branch1][=C][Ring2][Ring1][N],-0.08256963311690727 | |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc13)NS(=O)(=O)CCC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][#Branch2][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][O][Ring2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring2][Ring1][S],-0.08256963311690727 | |
| Nc1cccc(Cn2c(-c3ccc(Oc4cnccn4)cc3)ccc2-c2ccccc2Cl)n1,[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S],-0.06217289002079876 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cn(CC(C)(C)C)nn2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring1][#Branch2][C][C][Ring1][=N],-0.055077097252728774 | |
| CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch2],-0.04782185097314968 | |
| CCn1c(=O)[nH]c2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(OC)c3)cc21,[C][C][N][C][=Branch1][C][=O][NH1][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring2][Ring2][Ring2][Ring2][Branch2],-0.03280311428430374 | |
| Nc1cccc(Cn2c(-c3ccc(Oc4cccnn4)cc3)ccc2-c2ccccc2Cl)n1,[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S],-0.025023567017933828 | |
| Nc1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)n1,[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S],-0.025023567017933828 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cn(C34CC5CC(CC(C5)C3)C4)nn2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][#C][C][=C][N][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=N][Ring1][#C][C][C][C][C][C][Ring2][Ring1][Branch1],-0.010529354327783538 | |
| NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CC1CCC(C(=O)[O-])CC1,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2],-0.008877951177127827 | |
| CN1C(=O)C(c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)(C2CCCCC2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][=C][N],-0.0004918858686151791 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCN(C(N)=O)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring2][Ring1][Ring1],-0.0004918858686151791 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3cccs3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],0.008117786042516555 | |
| C#CC[NH2+]C[C@@H](O)C(Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)O2,[C][#C][C][NH2+1][C][C@@H1][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][Ring1][C][C][=C][N][Ring1][Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][Ring1][#C],0.01696318153639496 | |
| CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CCC3CCCCC3)(CC3CCCCC3)C2=O)cc1,[C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=N][N][C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=N],0.026058053013780426 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cnn(CC(C)(C)C)c2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][#Branch2][C][C][Ring1][=N],0.029768673750585832 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3C(=O)C4CCC3C4)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][Ring1][Branch1][=C][Ring1][=C][C][C][C][C][C][Ring2][Ring1][Ring2],0.03541637588733619 | |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CCCCC3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][C][#C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][=C][N],0.04505398400226049 | |
| COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)n3nc(C)cc32)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],0.054988718310891076 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2csc(C(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][#C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][C][C][C][Ring1][=C],0.054988718310891076 | |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(C2CCCCC2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][=Branch1][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0.07582427449717817 | |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@H]3CCOC3)c2)CCOCC1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][O][C][C][O][C][C][Ring1][P],0.08676917839456649 | |
| CS(=O)(=O)N(c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1)c1ccccn1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][#Branch1][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][S][C][=C][C][=C][C][=N][Ring1][=Branch1],0.08676917839456649 | |
| Nc1cccc(Cn2c(-c3ccc(Oc4nccs4)cc3)ccc2-c2ccccc2Cl)n1,[N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][O][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][N][=C][C][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][#C],0.08676917839456649 | |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(C4CCCCC4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N],0.10041267500746684 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCOC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][C][O][C][Ring1][P],0.10983938819831253 | |
| NC1=NC(c2ccncc2)(c2cccc(-c3cccnc3)c2)C2=NCCCN12,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=N][C][C][C][N][Ring2][Ring1][O][Ring1][=Branch1],0.11828670744318091 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCCC3=O)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1],0.13468544179526235 | |
| CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCO3)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][Ring2][Ring1][O][N],0.13468544179526235 | |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]C4CC4)cc13)OS(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][#Branch2][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][O][Ring2][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring1][#C],0.13468544179526235 | |
| CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCCCC2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][O],0.14385413021294013 | |
| CC(C)SC(NC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1,[C][C][Branch1][C][C][S][C][Branch2][#Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch1][C][C][Branch1][C][O][C][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring2][Ring1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.14786455328630124 | |
| CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccsc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][N][=C][Ring2][Ring1][#Branch1][N],0.14786455328630124 | |
| Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)o1,[C][C][=C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][O][Ring2][Ring1][O],0.16160483706562764 | |
| COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cc(C(C)(C)C)ccn3)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][Ring1][#Branch2][C][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N][C][Branch1][C][F][Branch1][C][F][F],0.16726889340868686 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][C][Ring1][#C],0.17595580177597578 | |
| CCCN(CC1CC1)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,[C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],0.19097424111561595 | |
| CS(=O)(=O)N(c1ccncc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][S],0.19097424111561595 | |
| NC1=[NH+][C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(CCC3CC3)c2)C2=NCCCN21,[N][C][=NH1+1][C@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][#C],0.19097424111561595 | |
| NC1=[NH+][C@@](c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCCO3)C2=NCCCN21,[N][C][=NH1+1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][S],0.22328539519400356 | |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCOCC2)cc2c1CCCS(=O)(=O)N2C,[C][C][N][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=Branch2][C],0.22328539519400356 | |
| CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C/CCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][#Branch1][C][NH2+1][C][C][Branch1][C][O][C][C][O][C][/C][=C][/C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][O][=C][Ring2][Ring2][=Branch1],0.24074083428552043 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCO3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],0.24074083428552043 | |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0.24074083428552043 | |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc3ccncc3c(=O)[nH]2)=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][=N][Ring2][Ring1][S],0.2591941029737626 | |
| COc1cccc(-c2cccc(C3(c4ccncc4)N=C(C)C(N)=N3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=N][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],0.2591941029737626 | |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncnc4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N],0.2974567757397327 | |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(-c4ccoc4)c3)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],0.29960200158360456 | |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc2c1CCCS(=O)(=O)N2C,[C][C][N][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=Branch2][C],0.29960200158360456 | |
| NC1=[NH+][C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCCN21,[N][C][=NH1+1][C@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][C][C][C][C][C][N][Ring1][Branch2][Ring2][Ring2][Ring1],0.34580085030999974 | |
| CC#Cc1ccnc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1,[C][C][#C][C][=C][C][=N][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][C][=C][Ring1][S][O][=C][Ring2][Ring1][#Branch1],0.3458012219965065 | |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)c2ccccc2O1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][N],0.37164228037272834 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3ccoc3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],0.37164228037272834 | |
| CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)CCO3)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][=C][Ring2][Ring1][O][N],0.37164228037272834 | |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C1CCCC1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][C][C][C][C][C][Ring1][Branch1],0.37164228037272834 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(=O)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][C][C][Ring1][P],0.37164228037272834 | |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(N2CCCCS2(=O)=O)c1,[C][C][N][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring1][S],0.37164228037272834 | |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCOCC1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][O][C][C][Ring1][P],0.39973315717589547 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3cscn3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],0.39973315717589547 | |
| NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=N][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring2][Ring1][=N][Ring1][Branch2],0.4082021085754719 | |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CC2CC2C(N)=N1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][C][C][Ring1][Ring1][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2],0.44368255916185206 | |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(C4CC4)c3)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][O][C][Ring2][Ring1][Ring2][O][=C][Ring2][Ring1][=N],0.45047951597828395 | |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCOCC2)cc(N2CCCCS2(=O)=O)c1,[C][C][N][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Ring1],0.46095081692843753 | |
| CN1C(=O)C(c2ccsc2)(c2cccc(-c3cnccn3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][#Branch1][N],0.4645181896854401 | |
| CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCCO3)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring2][Ring1][N][N],0.4645181896854401 | |
| Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cccnc3)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring2][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],0.47177343596501853 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCOC3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],0.47177343596501853 | |
| CCc1coc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12,[C][C][C][=C][O][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][=Branch2][Ring2][Ring2][=Branch1],0.4754630935828284 | |
| NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21,[N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][#C],0.4776973011764797 | |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CC4CCOCC4)cc13)OS(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][Ring2][Ring1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring1],0.4791956438235476 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(Nc2nccs2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1],0.48297145837368227 | |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]C2(c3cccc(CC)c3)CC2)c2cccnc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Branch1],0.4985333033865744 | |
| NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN21,[N][C][=NH1+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][C][C][C][C][N][Ring1][#Branch1][Ring2][Ring2][C],0.5025437264599362 | |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(-c4ccco4)c3)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],0.5066048475728541 | |
| COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C,[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][N][=C][Ring2][Ring1][=C][C],0.5086544013098208 | |
| CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1ccccc1F)CC1(CCC1)O2,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring1],0.5165647078893578 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(Nc2ccccn2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1],0.532105664120556 | |
| CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(C3CCCC3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][P][C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring1][#Branch2][N][=C][Ring2][Ring1][N][N],0.5456534142892503 | |
| CN1C(=O)C(c2ccncc2)(c2cccc(-c3cnccn3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][Branch2][N],0.5456534142892503 | |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC1CCCC1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][C][C][Ring1][Branch1],0.5456534142892503 | |
| CC1(c2cc(NC(=O)c3ncc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][Branch2][Branch1][C][F][F],0.5597948964842457 | |
| COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)(C)C)c3)CCC1)Cc1cccc(c1)OCCCCN2,[C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Ring1][=C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][#Branch1],0.5597948964842457 | |
| COCC(=O)NC(Cc1cccc(-c2nccn2C)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring1][N][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],0.5745840052490593 | |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)Cc2ccccc2C(N)=N1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring2][Ring1][N],0.5900834812660749 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCOCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][O][C][C][Ring1][S],0.5900834812660749 | |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCCCC4)cc13)N(C)S(=O)(=O)C2,[C][C][C][=C][N][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][Ring2][Ring1][O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring2][C],0.5954200074591547 | |
| Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cnccn3)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring2][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],0.6542811747572389 | |
| CC(C)SC(NC(=O)C(CC(O)C1COCc2cccc(c2)C(C)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1,[C][C][Branch1][C][C][S][C][Branch2][=Branch1][N][N][C][=Branch1][C][=O][C][Branch2][Branch1][=C][C][C][Branch1][C][O][C][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.6542811747572389 | |
| COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)(C)C)c3)CCCC1)Cc1cccc(c1)OCCCCN2,[C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][C][Ring1][#C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][Branch2],0.6542811747572389 | |
| CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cncnc4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][S][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N],0.6674602862482785 | |
| C=C1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1,[C][=C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring2][C],0.6674602862482785 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(=O)NC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][Ring1][P],0.6742571687274095 | |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCCC(N)=N1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][O][C][C][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2],0.6812001240037965 | |
| COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(CC3CC3)(NC(C)=O)C2=O)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][O][C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][=C][Ring2][Ring2][Branch2],0.6812001240037965 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3ccsc3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],0.6955511630514456 | |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cncc(C#N)c2)cc(N2CCCCS2(=O)=O)c1,[C][C][N][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][=Branch1],0.7263214535463627 | |
| CC(C)(C)Cn1cc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)cn1,[C][C][Branch1][C][C][Branch1][C][C][C][N][C][=C][Branch2][Branch1][=N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][Ring2][Ring1][O][O][C][=N][Ring2][Ring2][Ring1],0.7603361955609902 | |
| CCn1nnc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,[C][C][N][N][=N][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][=Branch1][Ring2][Ring2][=Branch2],0.7787893899119315 | |
| COCC(=O)NC(Cc1cccc(-c2ccncc2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][N][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],0.7884269980268558 | |
| C[NH+]1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1,[C][NH1+1][C][C][Branch1][C][N][=N][C][Branch1][C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][Ring2][Ring1][Branch2],0.7983617323354864 | |
| CC(C)CCCC(C)[NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1,[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][P],0.7983617323354864 | |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCC2(CC2)C(N)=N1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Branch1][C][N][=N][Ring2][Ring1][#Branch2],0.80861150812746 | |
| Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cncs3)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][S][Ring1][Branch1][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],0.80861150812746 | |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N3CCCCS3(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][=Branch1][#Branch1][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][/C][Branch1][C][C][=N][\O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][P],0.80861150812746 | |
| NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NOCCN12,[N][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][O][C][C][N][Ring2][Ring1][P][Ring1][=Branch1],0.8191972885217734 | |
| COCC(=O)NC(Cc1ccc(-c2nccs2)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],0.8301421924191618 | |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(-c4cc[nH]n4)c3)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],0.8414713458274995 | |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)CNc4ccc(OC)cc4)cc13)NS(=O)(=O)CCC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][P][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][S][Ring2][Ring1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring2][Ring2][Branch1],0.8414713458274995 | |
| CCn1ncc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,[C][C][N][N][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][=Branch1][Ring2][Ring2][=Branch2],0.8414713458274995 | |
| NC1=NC2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CC2COC1,[N][C][=N][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][Ring2][Ring1][Ring2][C][O][C][Ring2][Ring1][=Branch2],0.8532124022229078 | |
| Cc1cc2cc(n1)NCCCCOc1cccc(c1)CC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O,[C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][Ring2][Ring2][C][=O],0.8532124022229078 | |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]CCC(F)(F)F)cc2c1CCCS(=O)(=O)N2C,[C][C][N][C][=C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=Branch2][C],0.8653965089346753 | |
| CCN1CC[NH+]2CCS(=O)(=O)N(C)C3C=C(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(C(F)(F)F)c4)C=C1C32,[C][C][N][C][C][NH1+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][#Branch2][C][Ring2][Ring1][S][Ring2][Ring2][Branch2],0.8653965089346753 | |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC4COC4)c3)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][Branch2][O][C][C][O][C][Ring1][Ring2][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],0.8780584558198576 | |
| CS(=O)(=O)N(c1cccnc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][S],0.8780584558198576 | |
| CC(C)c1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2CCCC(C(C)(C)N3CCCC3=O)C2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][S][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][#C][=C][Ring2][Ring2][Branch1],0.8780584558198576 | |
| O=C(C1C[NH2+]CC12CCCc1cc(Br)ccc12)N1CCC(c2ccccc2)CC1C1CCCCC1,[O][=C][Branch2][Ring1][Branch2][C][C][NH2+1][C][C][Ring1][Branch1][C][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1],0.8912375673108965 | |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOCC(N)=N1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][O][C][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2],0.9049778510902229 | |
| CC(=O)NC(Cc1ccc2c(c1)OCCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],0.907797241920514 | |
| COc1ccc(C2(c3cccc(-c4cc(Cl)cc(Cl)c4)c3)N=C(N)N3CCCN=C32)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][=C][N][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],0.9136959811241007 | |
| CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cncc(Cl)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][S][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N],0.919328815800571 | |
| COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cnn(CC(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][#Branch2][C][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N][C][Branch1][C][F][Branch1][C][F][F],0.9343472551402112 | |
| CS(=O)(=O)N(c1ccccc1)c1cncc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][S],0.9343472551402112 | |
| CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)C1CCCO1)CC1(CCC1)O2,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][=Branch1][NH2+1][C][C][Branch1][C][O][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring1][P],0.943705578013767 | |
| CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(C3CCCC3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch1][P][C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring1][#Branch2][N][=C][Ring2][Ring1][=N][N],0.9500987346089813 | |
| CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(CCC3CCCCC3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch2][Ring1][Ring2][C][C][=N][N][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][=N][N][=C][Ring2][Ring1][#C][N],0.9500987346089813 | |
| Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3ccccc3)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring2][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],0.9500987346089813 | |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCC3CC3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][N][=C][Ring2][Ring1][O][N],0.9500987346089813 | |
| CC(NC(=O)c1cc(-c2ccc(C(C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][P][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.9500987346089813 | |
| COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cc(CC(C)(C)C)on3)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][#Branch2][C][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N][C][Branch1][C][F][Branch1][C][F][F],0.9666584092185988 | |
| CC(C)c1cccc(C[NH2+]CC(O)C2Cc3cccc(c3)OCCCCNc3cc(cc(N4C=COC4)c3)C(=O)N2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Branch1][C][NH2+1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][C][=C][C][=Branch1][#C][=C][C][Branch1][Branch2][N][C][=C][O][C][Ring1][Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][N][=C][Ring2][Ring2][#Branch1],0.9666584092185988 | |
| CCn1cnc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,[C][C][N][C][=N][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][=Branch1][Ring2][Ring2][=Branch2],0.9666584092185988 | |
| CC(C)c1cccc(C[NH2+]CC(O)C2COCCCCCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][#Branch1][C][NH2+1][C][C][Branch1][C][O][C][C][O][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][O][=C][Ring2][Ring2][=Branch1],0.9841138483101157 | |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCNC(=O)C1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][Ring1][P],0.9841138483101157 | |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCc3ccc(OC)cc32)cc(N2CCCCS2(=O)=O)c1,[C][C][N][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][O][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2],0.9841138483101157 | |
| CN1C(=O)CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][N][=C][Ring2][Ring1][Branch2][N],1.0429750156081998 | |
| CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)ccn1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][S],1.0429750156081998 | |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCCOC(N)=N1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][C][O][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2],1.0652487012274192 | |
| CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][=Branch1],1.089173864334595 | |
| CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(=O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2,[C][C][N][C][=C][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][O][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring1],1.089173864334595 | |
| CN1CCC(C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C1N,[C][N][C][C][C][Branch1][C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N][=C][Ring2][Ring1][Branch2][N],1.1150152943973235 | |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][=Branch1][#C][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][/C][Branch1][C][C][=N][\O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][N][=C][Ring2][Branch1][Ring2],1.1150152943973235 | |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC4CCC4)c3)C2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],1.1431061712004909 | |
| COc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C(CCc2ccccc2)N2CCC(CC3CC3)(NC(C)=O)C2=O)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][=C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][=C][Ring2][Ring2][=N],1.1431061712004909 | |