Compare #223 — BiometalDB

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

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 314 candidates

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

#2 Cc1cccc(C)c1[N]1=Cc2c([O-]->[Ru+2]<-1)ccc1ccccc21 0.002

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.350

#2 Cc1cccc(C)c1[N]1=Cc2c([O][Ru+]<-134567<-[cH]1[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[... 0.330

#3 Cc1cccc(C)c1N=Cc1c2[O][Ru+]<-[cH](c2)c2ccccc12 0.000

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.110

#3 Cc1cccc(C)c1N=Cc1c([O][Ru+]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->67... 0.010

#4 Cc1cccc(C)c1N=Cc1c2[O][Ru+]<-[cH]3cccc(cc2)c13 0.000

#4 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#4 Cc1cccc(C)c1N=Cc1c2[O][Ru+]34567(<-[cH]8cccc(cc2)c18)<-[cH]1[cH]->3[c]->4(C(C)C)... 0.000

#5 Cc1cccc(C)c1N=Cc1c([O-])cc[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->5[c]->612)[cH]->7... 0.000

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

#5 Cc1cccc(C)c1N=Cc1c2[O][Ru+]34567(<-[cH]8cccc1c8cc2)<-[cH]1[cH]->3[c]->4(C(C)C)[c... 0.000

#6 Cc1cccc(C)c1N=Cc1c([O-]->[Ru+2])ccc2ccccc12 0.000

#6 Cc1cccc(C)c1N=Cc1c2[O][Ru+]34567(<-[cH](c2)c2ccccc12)<-[cH]1[cH]->3[c]->4(C(C)C)... 0.000

#7 Cc1cccc(C)c1N=Cc1c2[O][Ru+]<-[cH]3ccc1c(cc2)c3 0.000

#7 Cc1cc[cH]2->[Ru+]34567([O]c8ccc9ccccc9c8C=Nc1c2C)<-[cH]1[cH]->3[c]->4(C(C)C)[cH]... 0.000

#8 Cc1cccc(C)c1N=Cc1c2[O][Ru+]<-[cH]3ccc(cc2)c1c3 0.000

#8 Cc1cccc(C)c1N=Cc1c2[O][Ru+]34567(<-[cH]8ccc1c(cc2)c8)<-[cH]1[cH]->3[c]->4(C(C)C)... 0.000

#9 Cc1cccc(C)c1N=Cc1c([O-])ccc2c1[CH]1[Ru+2][CH]1C=C2 0.000

#9 Cc1cccc(C)c1N=Cc1c2[O][Ru+]34567(<-[cH]8ccc(cc2)c1c8)<-[cH]1[cH]->3[c]->4(C(C)C)... 0.000

#10 Cc1cccc(C)c1N=Cc1c([O-])ccc2c1=C[CH]1[Ru+2][CH]1C=2 0.000

#10 Cc1c[cH]2->[Ru+]34567([O]c8ccc9ccccc9c8C=Nc1c(C)c2)<-[cH]1[cH]->3[c]->4(C(C)C)[c... 0.000

#11 Cc1cccc(C)c1N=Cc1c([O-])ccc2c1cc[cH]1->[Ru+2]<-[cH]21 0.000

#11 Cc1cccc(C)c1[N]1[CH](c2c([O-])ccc3ccccc23)[Ru+2]123456<-[cH]1[cH]->2[c]->3(C(C)C... 0.000

#12 Cc1cccc(C)c1N=Cc1c([O-])ccc2ccc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c12 0.000

#12 Cc1cccc(C)c1[N]1=Cc2c([O-]->[Ru+2]<-134567<-[cH]1[cH]->3[c]->4(C(C)C)[cH]->5[cH]... 0.000

#13 Cc1cccc(C)c1N=Cc1c([O-])c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c2ccccc12 0.000

#13 Cc1cccc(C)c1[N](=Cc1c([O-])ccc2ccccc12)->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[... 0.000

#14 Cc1cccc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4cccc(c14)[cH]->32 0.000

#14 Cc1cccc(C)c1N=Cc1c([O-]->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]... 0.000

#15 Cc1c[cH]2->[Ru+2]3<-[cH]4cccc5c(C=Nc1c(C)[cH]->32)c([O-])ccc54 0.000

#15 Cc1cccc(C)c1N=Cc1c([O-])ccc2c[cH]3->[Ru+]456789(<-[cH](c12)[cH]->43)<-[cH]1[cH]-... 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c(C=Nc5c(C)cccc5C)c([O-])ccc4[cH]->23)c1 0.000

#16 Cc1cccc(C)c1N=Cc1c([O-])ccc2c1c[cH]1->[Ru+]345678(<-[cH]2[cH]->31)<-[cH]1[cH]->4... 0.000

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4ccc([O-])c(C=Nc5c(C)cccc5C)c4[cH]->23)c1 0.000

#17 Cc1c(N=Cc2c([O-])ccc3ccccc23)c(C)[cH]2->[Ru+]345678(<-[cH]1[cH]->32)<-[cH]1[cH]-... 0.000

#18 Cc1cccc(C)c1N=Cc1c([O-])[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c2ccccc12 0.000

#18 Cc1cccc(C)c1N=Cc1c([O-])cc[c]23->[Ru+2]45678(<-[cH]9[cH]->4[c]->5(C(C)C)[cH]->6[... 0.000

#19 Cc1cccc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]3<-[cH]4ccc1c(c4)[cH]->32 0.000

#19 Cc1cccc(C)c1N=Cc1c([O-])ccc2c1[CH]1[CH]3[CH]4[CH]2[Ru+2]14325678<-[cH]1[cH]->2[c... 0.000

#20 Cc1cccc(C)c1N=Cc1c([O-])ccc2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)ccc12 0.000

#20 Cc1cccc(C)c1N=Cc1c([O-])ccc2c1[CH]1[CH](C=C2)[Ru+2]123456<-[cH]1[cH]->2[c]->3(C(... 0.000

#21 Cc1cccc(C)c1N=Cc1c([O-])ccc2cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3c12 0.000

#21 Cc1cccc(C)c1N=Cc1c([O-])ccc2c1C=C[CH]1[CH]2[Ru+2]123456<-[cH]1[cH]->2[c]->3(C(C)... 0.000

#22 Cc1cccc(C)c1N=Cc1c([O-])ccc2ccc[cH](->[Ru+2])c12 0.000

#22 Cc1cccc(C)c1N=Cc1c([O-])cc[c]23->[Ru+2]456789%10%11%12(<-[cH]([cH]->4[cH]->5[c]-... 0.000

#23 Cc1cccc(C)c1N=Cc1c([O-])ccc2c[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3cc12 0.000

#23 Cc1cccc(C)c1N=Cc1c([O-])ccc2c1=C[CH]1[CH](C=2)[Ru+2]123456<-[cH]1[cH]->2[c]->3(C... 0.000

#24 Cc1c[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c(C)c1N=Cc1c([O-])ccc2ccccc12 0.000

#24 Cc1cccc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]34567(<-[cH]2c2ccccc12)<-[cH]1[cH]->3[c]->4... 0.000

#25 Cc1c[cH]2->[Ru+2]3<-[cH]4c([O-])c(C=Nc1c(C)c2)c1ccccc1[cH]->34 0.000

#25 Cc1cccc(C)c1N=Cc1c([O-])[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]... 0.000

#26 Cc1c[cH]2->[Ru+2]3<-[cH]4ccc5c(C=Nc1c(C)c2)c([O-])ccc5[cH]->34 0.000

#26 Cc1cccc(C)c1N=Cc1c([O-])ccc2ccc[cH](->[Ru+2]34567<-[cH]8[cH]->3[c]->4(C(C)C)[cH]... 0.000

#27 Cc1c[cH]2->[Ru+2]3<-[cH]4ccc5ccc([O-])c(C=Nc1c(C)c2)c5[cH]->34 0.000

#27 Cc1cccc(C)c1N=Cc1c([O-])c[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH... 0.000

#28 Cc1cccc(C)c1N=Cc1c([O-])[cH](->[Ru+2])cc2ccccc12 0.000

#28 Cc1cccc(C)c1N=Cc1c([O-])ccc2c1ccc[cH]2->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[c... 0.000

#29 Cc1c[cH](->[Ru+2])cc(C)c1N=Cc1c([O-])ccc2ccccc12 0.000

#29 Cc1cccc(C)c1N=Cc1c([O-])ccc2cc[cH]3->[Ru+2]45678(<-[cH]3c12)<-[cH]1[cH]->4[c]->5... 0.000

#30 Cc1cccc(C)c1N=Cc1c([O-])ccc2c1cc[cH]1->[Ru+2]34567(<-[cH]21)<-[cH]1[cH]->3[c]->4... 0.000

#31 Cc1cc[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->67C)c(C)c1N... 0.000

#32 Cc1cccc(C)c1N=Cc1c([O-])ccc2c[cH](->[Ru+2]34567<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->... 0.000

#33 Cc1cccc(C)c1N=Cc1c([O-])ccc2cc[cH](->[Ru+2]34567<-[cH]8[cH]->3[c]->4(C(C)C)[cH]-... 0.000

#34 Cc1cccc(C)c1N=Cc1c([O-])ccc2c[cH]3->[Ru+2]45678(<-[cH]3cc12)<-[cH]1[cH]->4[c]->5... 0.000

#35 Cc1c[cH]2->[Ru+2]34567(<-[cH]2c(C)c1N=Cc1c([O-])ccc2ccccc12)<-[cH]1[cH]->3[c]->4... 0.000

#36 Cc1c[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->67C)cc(C)c1N... 0.000

#37 Cc1cccc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]345678(<-[cH]9cccc(c19)[cH]->32)<-[cH]1[cH]... 0.000

#38 Cc1cccc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]345678(<-[cH]9ccc1c(c2)[cH]->39)<-[cH]1[cH]... 0.000

#39 Cc1cccc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]345678(<-[cH]9ccc(c2)c1[cH]->39)<-[cH]1[cH]... 0.000

#40 Cc1cc[cH]2->[Ru+2]345678(<-[cH]9c([O-])c(C=Nc1c2C)c1ccccc1[cH]->39)<-[cH]1[cH]->... 0.000

#41 Cc1cccc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]345678(<-[cH]9ccc1c(c9)[cH]->32)<-[cH]1[cH]... 0.000

#42 Cc1c[cH]2->[Ru+2]345678(<-[cH]9cc%10ccccc%10c(C=Nc1c(C)[cH]->32)c9[O-])<-[cH]1[c... 0.000

#43 Cc1cccc(C)c1N=Cc1c([O-])c[cH]2->[Ru+2]345678(<-[cH]9ccc2c1[cH]->39)<-[cH]1[cH]->... 0.000

#44 Cc1cccc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]345678(<-[cH]9ccc(c1c9)[cH]->32)<-[cH]1[cH]... 0.000

#45 Cc1cccc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]345678(<-[cH]9cc(c2)c1c[cH]->39)<-[cH]1[cH]... 0.000

#46 Cc1c[cH]2->[Ru+2]345678(<-[cH]9cc([O-])c(C=Nc1c(C)[cH]->32)c1ccccc19)<-[cH]1[cH]... 0.000

#47 Cc1cccc(C)c1N=Cc1c([O-])ccc2c1[cH]1->[Ru+2]3456789(<-[cH]2[cH]->3[cH]->41)<-[cH]... 0.000

#48 Cc1cccc(C)c1N=Cc1c([O-])c[cH]2->[Ru+2]345678(<-[cH]9cc1c2c[cH]->39)<-[cH]1[cH]->... 0.000

#49 Cc1cc[cH]2->[Ru+2]345678(<-[cH]9ccc%10ccc([O-])c(C=Nc1c2C)c%10[cH]->39)<-[cH]1[c... 0.000

#50 Cc1c[cH]2->[Ru+2]345678(<-[cH]9cccc%10ccc([O-])c(C=Nc1c(C)[cH]->32)c%109)<-[cH]1... 0.000

#51 Cc1cc[cH]2->[Ru+2]345678(<-[cH]9ccc%10c(C=Nc1c2C)c([O-])ccc%10[cH]->39)<-[cH]1[c... 0.000

#52 Cc1c[cH]2->[Ru+2]345678(<-[cH]9cccc%10c(C=Nc1c(C)[cH]->32)c([O-])ccc%109)<-[cH]1... 0.000

#53 Cc1c[cH]2->[Ru+2]345678(<-[cH]9c([O-])c(C=Nc1c(C)c2)c1ccccc1[cH]->39)<-[cH]1[cH]... 0.000

#54 Cc1cc[cH]2->[Ru+2]345678(<-[cH]9cc%10ccc([O-])c(C=Nc1c2C)c%10c[cH]->39)<-[cH]1[c... 0.000

#55 Cc1c[cH]2->[Ru+2]345678(<-[cH]9ccc%10c(C=Nc1c(C)[cH]->32)c([O-])ccc%10c9)<-[cH]1... 0.000

#56 Cc1c[cH]2->[Ru+2]345678(<-[cH]9ccc%10ccc([O-])c(C=Nc1c(C)[cH]->32)c%10c9)<-[cH]1... 0.000

#57 Cc1c[cH]2->[Ru+2]345678(<-[cH]9ccc%10ccc([O-])c(C=Nc1c(C)c2)c%10[cH]->39)<-[cH]1... 0.000

#58 Cc1c[cH]2->[Ru+2]345678(<-[cH]9ccc%10c(C=Nc1c(C)c2)c([O-])ccc%10[cH]->39)<-[cH]1... 0.000

#59 Cc1c[cH]2->[Ru+2]345678(<-[cH]9cc%10ccc([O-])c(C=Nc1c(C)c2)c%10c[cH]->39)<-[cH]1... 0.000

Sequential multi-lig (v2) — 314 candidates