Compare #227 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 286 candidates

Pred: {"O": 1}

#2 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O][Ru+])ccc2ccccc12 0.000

#2 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1[N]1=Cc2c([O][Ru+]<-1)ccc1ccccc21 0.500

#2 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1[N]1=Cc2c([O][Ru+]<-134567<-[cH]1[cH]->3[c]->4(C(... 0.180

#3 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1[N]1[Ru+2][CH]1c1c([O-])ccc2ccccc12 0.000

#3 CC(C)c1cc2C[N]34->[Ru+]([O]c5ccc6ccccc6c5C=Nc1c(C(C)C)c2)<-[O](CC3)CC4 0.010

#3 Cc1ccc(C(C)C)[cH]2->[Ru+]3([O]c4ccc5ccccc5c4C=[N]->3c3c(C(C)C)cc(CN4CCOCC4)cc3C(... 0.050

#4 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c2[O][Ru+]<-[cH]3cccc(cc2)c13 0.000

#4 CC(C)c1cc(CN2CCOCC2)cc(C(C)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(C)C)cc(CN3CCOCC3)cc2C(C... 0.000

#5 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c2[O][Ru+]<-[cH]3cccc1c3cc2 0.000

#5 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O][Ru+])ccc2ccccc12 0.000

#5 Cc1ccc(C(C)C)c[cH]1->[Ru+]1[O]c2ccc3ccccc3c2C=[N]->1c1c(C(C)C)cc(CN2CCOCC2)cc1C(... 0.000

#6 CC(C)c1cc(CN2CCOCC2)[cH]2->[Ru+][O]c3ccc4ccccc4c3C=Nc1c2C(C)C 0.000

#6 CC(C)c1cc2C[N]3(->[Ru+][O]c4ccc5ccccc5c4C=Nc1c(C(C)C)c2)CCOCC3 0.000

#7 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-]->[Ru+2])ccc2ccccc12 0.000

#7 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1[N]1[Ru+2][CH]1c1c([O-])ccc2ccccc12 0.000

#8 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c2[O][Ru+]<-[cH]3ccc(cc2)c1c3 0.000

#8 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c2[O][Ru+]<-[cH](c2)c2ccccc12 0.000

#9 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c[cH]3->[Ru+2]<-[cH]3cc12 0.000

#9 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c2[O][Ru+]<-[cH]3cccc(cc2)c13 0.000

#10 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])[cH]2->[Ru+2]<-[cH]2c2ccccc12 0.000

#10 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c2[O][Ru+]<-[cH]3cccc1c3cc2 0.000

#11 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c1[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#11 CC(C)c1cc(CN2CCOCC2)[cH]2->[Ru+][O]c3ccc4ccccc4c3C=Nc1c2C(C)C 0.000

#12 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c[cH]3->[Ru+]4<-[cH](c12)[cH]->43 0.000

#12 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c1C=C[CH]1[Ru+2][CH]21 0.000

#13 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[c... 0.000

#13 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])cc[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]... 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4ccc([O-])c(C=Nc5c(C(C)C)cc(CN6CCOCC6)cc5C... 0.000

#14 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-]->[Ru+2])ccc2ccccc12 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc4ccccc4c(C=Nc4c(C(C)C)cc(CN5CCOCC5)cc4C(C)C)... 0.000

#15 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c2[O][Ru+]<-[cH]3ccc1c(cc2)c3 0.000

#16 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4ccc(c1c4)[cH]->3... 0.000

#16 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c2[O][Ru+]<-[cH]3ccc(cc2)c1c3 0.000

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

#17 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c1[CH]1[Ru+2][CH]1C=C2 0.000

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

#18 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c1=C[CH]1[Ru+2][CH]1C=2 0.000

#19 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c([O-])c(C=Nc3c(C(C)C)cc(CN4CCOCC4)cc3C(C)C)c... 0.000

#19 CC(C)c1cc(C[N]2(->[Ru+2])CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2ccccc12 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(C=Nc5c(C(C)C)cc(CN6CCOCC6)cc5C(C)C)c([O-... 0.000

#20 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c1cc[cH]1->[Ru+2]<-[cH]21 0.000

#21 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4cc(c2)c1c[cH]->3... 0.000

#21 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2cc[cH]3->[Ru+2]<-[cH]3c12 0.000

#22 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3ccc([O-])c(C=Nc4c(C(C)C)cc(CN5CCOCC5)cc4C... 0.000

#22 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1[N](->[Ru+2])=Cc1c([O-])ccc2ccccc12 0.000

#23 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3c(CN4CCOCC4)cc(C(C)C)c(N=Cc4c([O-])ccc5ccccc45... 0.000

#23 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c[cH]3->[Ru+2]<-[cH]3cc12 0.000

#24 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3ccc([O-])c(C=Nc4c(C(C)C)cc(CN5CCOCC5)cc4C(... 0.000

#24 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])[cH]2->[Ru+2]<-[cH]2c2ccccc12 0.000

#25 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2cc[cH](->[Ru+2])cc12 0.000

#25 CC(C)c1cc(CN2CC[O](->[Ru+2])CC2)cc(C(C)C)c1N=Cc1c([O-])ccc2ccccc12 0.000

#26 CC(C)c1cc(CN2CCOCC2)[cH]2->[Ru+2]3<-[cH]4cc5ccc([O-])c(C=Nc1c2C(C)C)c5c[cH]->34 0.000

#26 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])cc[c]23->[Ru+2]<-[c]12cccc3 0.000

#27 CC(C)c1cc(CN2CCOCC2)[cH](->[Ru+2])c(C(C)C)c1N=Cc1c([O-])ccc2ccccc12 0.000

#27 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c1[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#28 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c[cH]3->[Ru+]4<-[cH](c12)[cH]->43 0.000

#29 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c1c[cH]1->[Ru+]3<-[cH]2[cH]->31 0.000

#30 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[c... 0.000

#31 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4ccc(c2)c1[cH]->3... 0.000

#32 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4ccc(c1c4)[cH]->3... 0.000

#33 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4cccc(c14)[cH]->3... 0.000

#34 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4ccc1c(c2)[cH]->3... 0.000

#35 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])c[cH]2->[Ru+2]3<-[cH]4ccc2c1[cH]->34 0.000

#36 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4ccc1c(c4)[cH]->3... 0.000

#37 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2ccc[cH](->[Ru+2])c12 0.000

#38 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4cc(c2)c1c[cH]->3... 0.000

#39 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c1ccc[cH]2->[Ru+2] 0.000

#40 CC(C)c1cc(CN2CCOCC2)[cH]2->[Ru+2]3<-[cH]4ccc5c(C=Nc1c2C(C)C)c([O-])ccc5[cH]->34 0.000

#41 CC(C)c1cc(CN2CCOCC2)[cH]2->[Ru+2]3<-[cH]4c([O-])c(C=Nc1c2C(C)C)c1ccccc1[cH]->34 0.000

#42 CC(C)c1cc(CN2CCOCC2)[cH]2->[Ru+2]3<-[cH]4ccc5ccc([O-])c(C=Nc1c2C(C)C)c5[cH]->34 0.000

#43 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])c[cH]2->[Ru+2]3<-[cH]4cc1c2c[cH]->34 0.000

#44 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2cc[cH](->[Ru+2])cc12 0.000

#45 CC(C)c1cc(CN2CCOCC2)[cH]2->[Ru+2]3<-[cH]4cc5ccc([O-])c(C=Nc1c2C(C)C)c5c[cH]->34 0.000

#46 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])c[cH](->[Ru+2])c2ccccc12 0.000

#47 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])ccc2c[cH](->[Ru+2])ccc12 0.000

#48 CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1N=Cc1c([O-])[cH](->[Ru+2])cc2ccccc12 0.000

#49 CC(C)c1cc(CN2CCOCC2)[cH](->[Ru+2])c(C(C)C)c1N=Cc1c([O-])ccc2ccccc12 0.000

Sequential multi-lig (v2) — 286 candidates

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