Compare #129 — BiometalDB

{"O": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 277 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.332

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

#2 CC(C)[c]12->[Ru+]34567([O]c8c(-c9ccc(F)cc9)oc9ccccc9c8=[O]->3)<-[cH]([cH]->41)[c... 0.400

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.062

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

#3 CC(C)[c]12->[Ru+]3456([O]c7c(-c8ccc(F)cc8)oc8ccccc8c7=O)<-[cH]([cH]->31)[c]->4(C... 0.210

#4 Cc1ccc(C(C)C)[cH](->[Ru+][O]c2c(-c3ccc(F)cc3)oc3ccccc3c2=O)c1 0.001

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

#4 CC(C)[c]12->[Ru+]34567([O]c8c(-c9ccc(F)cc9)oc9ccc[cH]->3c9c8=O)<-[cH]([cH]->41)[... 0.150

#5 O=c1c2[O][Ru+]<-[cH]3cccc(oc2-c2ccc(F)cc2)c13 0.001

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

#5 CC(C)[c]12->[Ru+]34567([O]c8c(-c9ccc(F)cc9)oc9c(ccc[cH]->39)c8=O)<-[cH]([cH]->41... 0.130

#6 O=c1c2[O][Ru+]<-[cH]3ccc(oc2-c2ccc(F)cc2)c1c3 0.000

#6 CC(C)[c]12->[Ru+]34567([O]c8c(-c9ccc(F)[cH]->3c9)oc3ccccc3c8=O)<-[cH]([cH]->41)[... 0.120

#7 O=c1c([O-])c(-c2ccc(F)cc2)oc2c1C=C[CH]1[Ru+2][CH]21 0.000

#7 CC(C)[c]12->[Ru+]34567([O]c8c(-c9ccc(F)c[cH]->39)oc3ccccc3c8=O)<-[cH]([cH]->41)[... 0.110

#8 O=c1c([O-])c(-c2ccc(F)[cH]3->[Ru+2]<-[cH]23)oc2ccccc12 0.000

#8 CC(C)[c]12->[Ru+]34567([O]c8c(-c9ccc(F)cc9)oc9cc[cH]->3cc9c8=O)<-[cH]([cH]->41)[... 0.040

#9 O=c1c([O-])c(-c2ccc(F)cc2)oc2c1cc[cH]1->[Ru+2]<-[cH]21 0.000

#9 CC(C)[c]12->[Ru+]34567([O]c8c(-c9ccc(F)cc9)oc9c[cH]->3ccc9c8=O)<-[cH]([cH]->41)[... 0.040

#10 O=c1c([O-])c(-c2ccc(F)cc2)oc2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#10 CC(C)[c]12->[Ru]3456789([O]c%10c(-[c]->3%11ccc(F)[cH]->4[cH]->5%11)oc3ccccc3c%10... 0.020

#11 O=c1c([O-])c(-c2ccc(F)cc2)oc2c1[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#11 CC(C)[c]12->[Ru+2]34567(<-[O]=c8c([O-]->3)c(-c3ccc(F)cc3)oc3ccccc83)<-[cH]([cH]-... 0.010

#12 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(F)ccc3-c3oc4ccccc4c(=O)c3[O-])<-[cH]12 0.000

#12 CC(C)[c]12->[Ru+2]3456(<-[O]=c7c([O-])c(-c8ccc(F)cc8)oc8ccccc78)<-[cH]([cH]->31)... 0.000

#13 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4oc(-c5ccc(F)cc5)c([O-])c(=O)c4[cH]->23)c1 0.000

#13 CC(C)[c]12->[Ru+2]3456(<-[O-]c7c(-c8ccc(F)cc8)oc8ccccc8c7=O)<-[cH]([cH]->31)[c]-... 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(-c4oc5ccccc5c(=O)c4[O-])ccc3F)<-[cH]12 0.000

#14 CC(C)[c]12->[Ru+]345678(<-[cH]9cc%10c(=O)c([O-])c(-c%11ccc(F)cc%11)oc%10[cH]->3[... 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4oc(-c5ccc(F)cc5)c([O-])c(=O)c4c3)<-[cH]12 0.000

#15 CC(C)[c]12->[Ru+]345678(<-[cH]9cc%10oc(-c%11ccc(F)cc%11)c([O-])c(=O)c%10[cH]->3[... 0.000

#16 O=c1c([O-])c2-c3ccc(F)[cH]4->[Ru+2](<-[cH]5cccc(o2)c15)<-[cH]34 0.000

#16 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[o]1c(-c2ccc(F... 0.000

#17 O=c1c([O-])c2-c3ccc(F)[cH](->[Ru+2]4<-[cH]5ccc(o2)c1[cH]->45)c3 0.000

#17 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1c2oc(-c3... 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(=O)c([O-])c(-c5ccc(F)cc5)oc4c3)<-[cH]12 0.000

#18 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2oc(-c... 0.000

#19 O=c1c([O-])c2-c3ccc(F)[cH](->[Ru+2]4<-[cH]5ccc1c(o2)[cH]->45)c3 0.000

#19 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc(F)ccc7-c7oc8ccccc8c(=O)c7[O-])<-[cH]([cH]->31)[... 0.000

#20 O=c1c([O-])c2-c3ccc(F)c[cH]3->[Ru+2]3<-[cH]4cc(o2)c1c[cH]->34 0.000

#20 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2c(oc(... 0.000

#21 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4oc(-c5ccc(F)cc5)c([O-])c(=O)c4c[cH]->23)c1 0.000

#21 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8c(=O)c([O-])c(-c9ccc(F)cc9)oc87)<-[cH]([cH]->... 0.000

#22 O=c1c([O-])c(-c2ccc(F)cc2)oc2c1ccc[cH]2->[Ru+2] 0.000

#22 CC(C)[c]12->[Ru+2]34567(<-[cH]8c(F)ccc(-c9oc%10ccccc%10c(=O)c9[O-])[cH]->38)<-[c... 0.000

#23 O=c1c([O-])c2-c3ccc(F)[cH](->[Ru+2]4<-[cH]5cc(o2)c1c[cH]->45)c3 0.000

#23 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8oc(-c9ccc(F)cc9)c([O-])c(=O)c87)<-[cH]([cH]->... 0.000

#24 O=c1c([O-])c2-c3ccc(F)[cH]4->[Ru+2](<-[cH]5ccc1c(c5)o2)<-[cH]34 0.000

#24 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(F)ccc9-c9oc%10cc[cH]->3[cH]->4c%10c(=O)c9[O-]... 0.000

#25 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3oc(-c4ccc(F)cc4)c([O-])c(=O)c3c[cH]->12 0.000

#25 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9oc(-c%10ccc(F)cc%10)c([O-])c(=O)c9[cH]->38)<-... 0.000

#26 O=c1c([O-])c(-c2ccc(F)c[cH]2->[Ru+2])oc2ccccc12 0.000

#26 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10c(=O)c([O-])c(-c%11ccc(F)[cH]->3[cH]->4%1... 0.000

#27 O=c1c([O-])c(-c2ccc(F)cc2)oc2ccc[cH](->[Ru+2])c12 0.000

#27 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10c%11oc(-c%12ccc(F)cc%12)c([O-])c(=O)c%11[cH]-... 0.000

#28 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9c(=O)c([O-])c(-c%10ccc(F)cc%10)oc9[cH]->38)<-... 0.000

#29 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(F)ccc9-c9oc%10c(cc[cH]->3[cH]->4%10)c(=O)c9[O... 0.000

#30 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10oc(-c%11ccc(F)[cH]->3[cH]->4%11)c([O-])c(... 0.000

#31 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc(-c8oc9ccccc9c(=O)c8[O-])ccc7F)<-[cH]([cH]->31)[... 0.000

#32 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8c(=O)c([O-])c(-c9ccc(F)cc9)oc8c7)<-[cH]([cH]->... 0.000

#33 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8oc(-c9ccc(F)cc9)c([O-])c(=O)c8c7)<-[cH]([cH]->... 0.000

#34 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(=O)c([O-])c(-c%11ccc(F)[cH]->3[cH]->4%11... 0.000

#35 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10oc%11cc[cH]->3[cH]->4c%11c(=O)c%10[O-])c... 0.000

#36 CC(C)[c]12->[Ru+2]34567(<-[cH]8cc9oc(-c%10ccc(F)cc%10)c([O-])c(=O)c9c[cH]->38)<-... 0.000

#37 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10oc%11c(cc[cH]->3[cH]->4%11)c(=O)c%10[O-]... 0.000

#38 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(F)ccc9-c9oc%10c[cH]->3[cH]->4cc%10c(=O)c9[O-]... 0.000

#39 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10oc(-c%11ccc(F)[cH]->3[cH]->4%11)c([O-])c(=... 0.000

#40 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10oc%11c[cH]->3[cH]->4cc%11c(=O)c%10[O-])c... 0.000

Sequential multi-lig (v2) — 277 candidates

Pred: {"O": 2}