Compare #226 — BiometalDB

{"N": 2, "O": 1}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 295 candidates

Pred: {"O": 1, "N": 1}

#2 Cc1cc(CN2CCOCC2)cc(C)c1[N]1=Cc2c([O][Ru+]<-1)ccc1ccccc21 0.439

#2 Cc1cc(CN2CCOCC2)cc(C)c1[N]1=Cc2c([O][Ru+]<-1)ccc1ccccc21 0.520

#2 Cc1cc(CN2CCOCC2)cc(C)c1[N]1=Cc2c([O][Ru+]<-134567<-[cH]1[cH]->3[c]->4(C(C)C)[cH]... 0.180

#3 Cc1cc2C[N]34->[Ru+]([O]c5ccc6ccccc6c5C=Nc1c(C)c2)<-[O](CC3)CC4 0.004

#3 Cc1cc2C[N]34->[Ru+]([O]c5ccc6ccccc6c5C=Nc1c(C)c2)<-[O](CC3)CC4 0.010

#3 Cc1cc(CN2CCOCC2)cc(C)c1[N]1=Cc2c([O][Ru+]<-13<-[cH]1c(C)ccc(C(C)C)[cH]->31)ccc1c... 0.040

#4 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O][Ru+])ccc2ccccc12 0.000

#4 Cc1cc(CN2CCOCC2)cc(C)c1[N]1=Cc2c([O-]->[Ru+2]<-1)ccc1ccccc21 0.010

#4 Cc1ccc(C(C)C)[cH](->[Ru+]2[O]c3ccc4ccccc4c3C=[N]->2c2c(C)cc(CN3CCOCC3)cc2C)c1 0.000

#5 Cc1cc2C[N]3(->[Ru+][O]c4ccc5ccccc5c4C=Nc1c(C)c2)CCOCC3 0.000

#5 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O][Ru+])ccc2ccccc12 0.000

#5 Cc1cc(CN2CCOCC2)cc(C)c1[N]1=Cc2c([O][Ru+]<-1<-[cH]1cc(C(C)C)ccc1C)ccc1ccccc21 0.000

#6 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c2[O][Ru+]<-[cH]3cccc1c3cc2 0.000

#6 Cc1cc2C[N]3(->[Ru+][O]c4ccc5ccccc5c4C=Nc1c(C)c2)CCOCC3 0.000

#7 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])cc[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->5[c]->... 0.000

#7 Cc1cc(CN2CCOCC2)cc(C)c1[N]1[Ru+2][CH]1c1c([O-])ccc2ccccc12 0.000

#8 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c2[O][Ru+]<-[cH]3ccc(cc2)c1c3 0.000

#8 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c2[O][Ru+]<-[cH](c2)c2ccccc12 0.000

#9 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c[cH]3->[Ru+2]<-[cH]3cc12 0.000

#9 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c2[O][Ru+]<-[cH]3cccc(cc2)c13 0.000

#10 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])cc[c]23->[Ru+2]<-[c]12cccc3 0.000

#10 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c2[O][Ru+]<-[cH]3cccc1c3cc2 0.000

#11 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c1[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#11 Cc1cc(CN2CCOCC2)[cH]2->[Ru+][O]c3ccc4ccccc4c3C=Nc1c2C 0.000

#12 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c[cH]3->[Ru+]4<-[cH](c12)[cH]->43 0.000

#12 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c1C=C[CH]1[Ru+2][CH]21 0.000

#13 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c1c[cH]1->[Ru+]3<-[cH]2[cH]->31 0.000

#13 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])cc[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->5[c]->... 0.000

#14 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4ccc(c2)c1[cH]->34 0.000

#14 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-]->[Ru+2])ccc2ccccc12 0.000

#15 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c... 0.000

#15 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c2[O][Ru+]<-[cH]3ccc1c(cc2)c3 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4ccc([O-])c(C=Nc5c(C)cc(CN6CCOCC6)cc5C)c4[c... 0.000

#16 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c2[O][Ru+]<-[cH]3ccc(cc2)c1c3 0.000

#17 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4ccc1c(c2)[cH]->34 0.000

#17 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c1[CH]1[Ru+2][CH]1C=C2 0.000

#18 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])c[cH]2->[Ru+2]3<-[cH]4ccc2c1[cH]->34 0.000

#18 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c1=C[CH]1[Ru+2][CH]1C=2 0.000

#19 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4ccc1c(c4)[cH]->32 0.000

#19 Cc1cc(C[N]2(->[Ru+2])CCOCC2)cc(C)c1N=Cc1c([O-])ccc2ccccc12 0.000

#20 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2ccc[cH](->[Ru+2])c12 0.000

#20 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c1cc[cH]1->[Ru+2]<-[cH]21 0.000

#21 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4ccc([O-])c(C=Nc5c(C)cc(CN6CCOCC6)cc5C)c4c[c... 0.000

#21 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2cc[cH]3->[Ru+2]<-[cH]3c12 0.000

#22 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4cc(c2)c1c[cH]->34 0.000

#22 Cc1cc(CN2CCOCC2)cc(C)c1[N](->[Ru+2])=Cc1c([O-])ccc2ccccc12 0.000

#23 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[c... 0.000

#23 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c[cH]3->[Ru+2]<-[cH]3cc12 0.000

#24 Cc1cc(CN2CCOCC2)[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c(C)c1N=Cc1c([O-])cc... 0.000

#24 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]<-[cH]2c2ccccc12 0.000

#25 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])c[cH](->[Ru+2])c2ccccc12 0.000

#25 Cc1cc(CN2CC[O](->[Ru+2])CC2)cc(C)c1N=Cc1c([O-])ccc2ccccc12 0.000

#26 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c[cH](->[Ru+2])ccc12 0.000

#26 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])cc[c]23->[Ru+2]<-[c]12cccc3 0.000

#27 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH](->[Ru+2])cc2ccccc12 0.000

#27 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c1[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#28 Cc1cc(CN2CCOCC2)[cH](->[Ru+2])c(C)c1N=Cc1c([O-])ccc2ccccc12 0.000

#28 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c[cH]3->[Ru+]4<-[cH](c12)[cH]->43 0.000

#29 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c1c[cH]1->[Ru+]3<-[cH]2[cH]->31 0.000

#30 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#31 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4ccc(c2)c1[cH]->34 0.000

#32 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4ccc(c1c4)[cH]->32 0.000

#33 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4cccc(c14)[cH]->32 0.000

#34 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4ccc1c(c2)[cH]->34 0.000

#35 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])c[cH]2->[Ru+2]3<-[cH]4ccc2c1[cH]->34 0.000

#36 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2ccc[cH](->[Ru+2])c12 0.000

#37 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4ccc1c(c4)[cH]->32 0.000

#38 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4cc(c2)c1c[cH]->34 0.000

#39 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c1ccc[cH]2->[Ru+2] 0.000

#40 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])c[cH]2->[Ru+2]3<-[cH]4cc1c2c[cH]->34 0.000

#41 Cc1cc(CN2CCOCC2)[cH]2->[Ru+2]3<-[cH]4ccc5c(C=Nc1c2C)c([O-])ccc5[cH]->34 0.000

#42 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2cc[cH](->[Ru+2])cc12 0.000

#43 Cc1cc(CN2CCOCC2)[cH]2->[Ru+2]3<-[cH]4ccc5ccc([O-])c(C=Nc1c2C)c5[cH]->34 0.000

#44 Cc1cc(CN2CCOCC2)[cH]2->[Ru+2]3<-[cH]4c([O-])c(C=Nc1c2C)c1ccccc1[cH]->34 0.000

#45 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])c[cH](->[Ru+2])c2ccccc12 0.000

#46 Cc1cc(CN2CCOCC2)[cH]2->[Ru+2]3<-[cH]4cc5ccc([O-])c(C=Nc1c2C)c5c[cH]->34 0.000

#47 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc2c[cH](->[Ru+2])ccc12 0.000

#48 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH](->[Ru+2])cc2ccccc12 0.000

#49 Cc1cc(CN2CCOCC2)[cH](->[Ru+2])c(C)c1N=Cc1c([O-])ccc2ccccc12 0.000

Sequential multi-lig (v2) — 295 candidates

Pred: {"N": 2, "O": 4}