Compare #224 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 306 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.312

#2 Cc1cc(CN2CCOCC2)cc(C)c1[N]1=Cc2ccccc2[O][Ru+]<-1 0.550

#2 Cc1cc(CN2CCOCC2)cc(C)c1[N]1=Cc2ccccc2[O][Ru+]<-123456<-[cH]1[cH]->2[c]->3(C(C)C)... 0.180

#3 Cc1cc2C[N]34->[Ru+]([O]c5ccccc5C=Nc1c(C)c2)<-[O](CC3)CC4 0.005

#3 Cc1cc2C[N]34->[Ru+]([O]c5ccccc5C=Nc1c(C)c2)<-[O](CC3)CC4 0.010

#3 Cc1cc(CN2CCOCC2)cc(C)c1[N]1=Cc2ccccc2[O][Ru+]<-12<-[cH]1c(C)ccc(C(C)C)[cH]->21 0.020

#4 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1ccccc1[O][Ru+] 0.000

#4 Cc1cc(CN2CCOCC2)cc(C)c1[N]1=Cc2ccccc2[O-]->[Ru+2]<-1 0.010

#4 Cc1ccc(C(C)C)[cH](->[Ru+]2[O]c3ccccc3C=[N]->2c2c(C)cc(CN3CCOCC3)cc2C)c1 0.000

#5 Cc1cc2C[N]3(->[Ru+][O]c4ccccc4C=Nc1c(C)c2)CCOCC3 0.000

#5 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1ccccc1[O][Ru+] 0.000

#5 Cc1cc(CN2CCOCC2)cc(C)c1[N]1=Cc2ccccc2[O][Ru+]<-1<-[cH]1cc(C(C)C)ccc1C 0.000

#6 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c2[O][Ru+]<-[cH]1ccc2 0.000

#6 Cc1cc2C[N]3(->[Ru+][O]c4ccccc4C=Nc1c(C)c2)CCOCC3 0.000

#7 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#7 Cc1cc(CN2CCOCC2)cc(C)c1[N]1[Ru+2][CH]1c1ccccc1[O-] 0.000

#8 Cc1cc(CN2CCOCC2)[cH]2->[Ru+][O]c3ccccc3C=Nc1c2C 0.000

#8 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c2[O][Ru+]<-[cH]1ccc2 0.000

#9 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1cc[cH]2->[Ru+][O]c1c2 0.000

#9 Cc1cc(CN2CCOCC2)[cH]2->[Ru+][O]c3ccccc3C=Nc1c2C 0.000

#10 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1ccccc1[O-]->[Ru+2] 0.000

#10 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1cc[cH]2->[Ru+][O]c1c2 0.000

#11 Cc1cc(CN2CCOCC2)cc(C)c1N=CC1=C([O-])C=C[CH]2[Ru+2][CH]12 0.000

#11 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1ccccc1[O-]->[Ru+2] 0.000

#12 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c[cH]2->[Ru+][O]c1cc2 0.000

#12 Cc1cc(CN2CCOCC2)cc(C)c1N=CC1=C([O-])C=C[CH]2[Ru+2][CH]12 0.000

#13 Cc1cc(C[N]2(->[Ru+2])CCOCC2)cc(C)c1N=Cc1ccccc1[O-] 0.000

#13 Cc1cc(CN2CCOCC2)cc(C)c1N=CC1=C([O-])[CH]2[Ru+2][CH]2C=C1 0.000

#14 Cc1cc(CN2CCOCC2)cc(C)c1[N](->[Ru+2])=Cc1ccccc1[O-] 0.000

#14 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c[cH]2->[Ru+][O]c1cc2 0.000

#15 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])cc[cH]2->[Ru+2]<-[cH]12 0.000

#15 Cc1cc(C[N]2(->[Ru+2])CCOCC2)cc(C)c1N=Cc1ccccc1[O-] 0.000

#16 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c[cH]2->[Ru+2]<-[cH]2cc1[O-] 0.000

#16 Cc1cc(CN2CCOCC2)cc(C)c1[N]1=Cc2c([O-])ccc[cH]2->[Ru+2]<-1 0.000

#17 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#17 Cc1cc(CN2CCOCC2)cc(C)c1[N](->[Ru+2])=Cc1ccccc1[O-] 0.000

#18 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1cc[cH]2->[Ru+2]<-[cH]2c1[O-] 0.000

#18 Cc1cc(CN2CC[O](->[Ru+2])CC2)cc(C)c1N=Cc1ccccc1[O-] 0.000

#19 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#19 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#20 Cc1cc(CN2CCOCC2)cc(C)c1N=CC1=C([O-])[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#20 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])cc[cH]2->[Ru+2]<-[cH]12 0.000

#21 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc(C=Nc4c(C)cc(CN5CCOCC5)cc4C)c([O-])[cH]->23... 0.000

#21 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c[cH]2->[Ru+2]<-[cH]2cc1[O-] 0.000

#22 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc([O-])c(C=Nc4c(C)cc(CN5CCOCC5)cc4C)[cH]->23... 0.000

#22 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1cc[cH]2->[Ru+2]<-[cH]2c1[O-] 0.000

#23 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->1... 0.000

#23 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c[cH]2->[Ru+]3<-[cH](c1[O-])[cH]->32 0.000

#24 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1cc[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c1[O-] 0.000

#24 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#25 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])cc[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]1... 0.000

#25 Cc1cc(CN2CCOCC2)cc(C)c1N=CC1=C([O-])[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#26 Cc1cc(CN2CCOCC2)[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c(C)c1N=Cc1ccccc1[O-... 0.000

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

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

#27 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c[cH](->[Ru+2])ccc1[O-] 0.000

#28 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c([O-])ccc[cH]1->[Ru+2] 0.000

#29 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1c[cH](->[Ru+2])ccc1[O-] 0.000

#29 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1cc[cH](->[Ru+2])cc1[O-] 0.000

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

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

#31 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1ccc[cH](->[Ru+2])c1[O-] 0.000

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

#32 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1ccc[cH](->[Ru+2])c1[O-] 0.000

#33 Cc1cc(CN2CCOCC2)[cH](->[Ru+2])c(C)c1N=Cc1ccccc1[O-] 0.000

Sequential multi-lig (v2) — 306 candidates

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