Compare #295 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.667

Sequential

+0.667

Δ Sequential

Single-ligand (v1) — 442 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.991

#2 O=C(Nc1cc2ccc[n]3->[Ru+2]<-[n]4cccc1c4c23)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 0.990

#2 O=C(Nc1cc2ccc[n]3->[Ru+2]4(<-[n]5cccc6ccc7ccc[n]->4c7c65)<-[n]4cccc1c4c23)c1cc2c... 0.230

#2 O=C(Nc1cc2ccc[n]3->[Ru+2]45(<-[n]6cccc7ccc8ccc[n]->4c8c76)(<-[n]4cccc6ccc7ccc[n]... 0.210

#3 O=C(Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2])c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 0.043

#3 O=C(Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2])c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 0.050

#3 O=C(Nc1cc2ccc[n]3->[Ru+2]4(<-[n]5cccc1c5c23)[CH]1C=Nc2c(ccc3cccnc23)[CH]14)c1cc2... 0.210

#3 O=C(Nc1cc2ccc[n]3->[Ru+2]4(<-[n]5cccc6ccc7cccnc7c65)(<-[n]5cccc6ccc7ccc[n]->4c7c... 0.190

#4 O=C1c2cc3c([nH]c4ccccc43)c(-c3ccccc3)[n]2->[Ru+2]<-[NH]1c1cc2cccnc2c2ncccc12 0.002

#4 c1ccc(-c2c3[nH]c4ccccc4c3cc3C(Nc4cc5cccnc5c5ncccc45)=[O]->[Ru+2]<-[n]32)cc1 0.050

#4 O=C(Nc1cc2ccc[n]3->[Ru+2](<-[n]4cccc5ccc6cccnc6c54)<-[n]4cccc1c4c23)c1cc2c([nH]c... 0.110

#4 O=C(Nc1cc2ccc[n]3->[Ru+2]45(<-[n]6cccc7ccc8ccc[n]->4c8c76)(<-[n]4cccc1c4c23)[CH]... 0.170

#5 c1cc2ccc3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n](c1)c24 0.000

#5 O=C1Nc2cc3ccc[n]4->[Ru+2](<-[n]5c1cc1c([nH]c6ccccc61)c5-c1ccccc1)<-[n]1cccc2c1c3... 0.020

#5 O=C(Nc1cc2ccc[n]3->[Ru+2]45(<-[cH]6c7cccnc7c7c(ccc[n]->47)[cH]->56)<-[n]4cccc1c4... 0.020

#5 O=C(Nc1cc2ccc[n]3->[Ru+2]456(<-[cH]7c8cccnc8c8c(ccc[n]->48)[cH]->57)(<-[n]4cccc5... 0.020

#6 O=C1Nc2cc3ccc[n](->[Ru+2]4<-[cH]5ccc6[nH]c7c(-c8ccccc8)nc1cc7c6[cH]->45)c3c1nccc... 0.000

#6 O=C(Nc1cc2ccc[n](->[Ru+2])c2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 0.020

#6 O=C(Nc1cc2ccc[n]3->[Ru+2]45(<-[cH]6cnc7c(ccc8ccc[n]->4c87)[cH]->56)<-[n]4cccc1c4... 0.010

#6 O=C(Nc1cc2ccc[n]3->[Ru+2]45(<-[cH]6c7cccnc7c7ncccc7[cH]->46)(<-[n]4cccc6ccc7ccc[... 0.010

#7 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3c2c[cH]2->[Ru+]4<-[cH]3[cH]->42)c(-c2cccc... 0.000

#7 O=C1c2cc3c([nH]c4ccccc43)c(-c3ccccc3)[n]2->[Ru+]<-[NH]1c1cc2cccnc2c2ncccc12 0.010

#7 O=C(Nc1cc2ccc[n]3->[Ru+2]4(<-[cH]5c6cccnc6c6ncccc6[cH]->45)<-[n]4cccc1c4c23)c1cc... 0.000

#7 O=C(Nc1cc2ccc[n]3->[Ru+2]456(<-[cH]7cnc8c(ccc9ccc[n]->4c98)[cH]->57)(<-[n]4cccc5... 0.000

#8 O=C1Nc2cc3cccnc3c3c2ccc[n]3->[Ru+2]2<-[cH]3cc4[nH]c5c(-c6ccccc6)nc1cc5c4c[cH]->2... 0.000

#8 O=C1Nc2cc3ccc[n](->[Ru+2]<-[n]4c1cc1c([nH]c5ccccc51)c4-c1ccccc1)c3c1ncccc21 0.000

#8 O=C(Nc1cc2ccc[n]3->[Ru+2]4(<-[cH]5cnc6c7ncccc7ccc6[cH]->45)<-[n]4cccc1c4c23)c1cc... 0.000

#8 O=C(Nc1cc2ccc[n]3->[Ru+2]45(<-[cH]6cnc7c8ncccc8ccc7[cH]->46)(<-[n]4cccc6ccc7ccc[... 0.000

#9 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4cc[cH]5->[Ru+2](<-[cH]5c42)<-[n]1c3-c1ccc... 0.000

#9 O=C1Nc2cc3cccnc3c3c2ccc[n]3->[Ru+2]<-[n]2c1cc1c([nH]c3ccccc31)c2-c1ccccc1 0.000

#9 O=C(Nc1cc2ccc[n]3->[Ru+2]45(<-[cH]6ccnc7c8nc[cH]->4[cH]->5c8ccc76)<-[n]4cccc1c4c... 0.000

#9 O=C(Nc1cc2ccc[n]3->[Ru+2]4(<-[cH]5ccnc6c7ncccc7ccc65)(<-[n]5cccc6ccc7ccc[n]->4c7... 0.000

#10 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(C2=CC=C[CH]3[Ru+2][CH]23)n1 0.000

#10 O=C1c2cc3c([nH]c4ccccc43)c(-c3ccccc3)[n]2->[Ru+2]<-[NH]1c1cc2cccnc2c2ncccc12 0.000

#10 O=C(Nc1cc2ccc[n]3->[Ru+2]45(<-[cH]6cc7c(nc[cH]->4[cH]->57)c4ncccc46)<-[n]4cccc1c... 0.000

#10 O=C(Nc1cc2ccc[n]3->[Ru+2]4(<-[cH]5cc6cccnc6c6ncccc65)(<-[n]5cccc6ccc7ccc[n]->4c7... 0.000

#11 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2cc[cH]3->[Ru+2](<-[cH]3c2)<-... 0.000

#11 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3c([nH]c2c(-c2ccccc2)n1)[CH]1[Ru+2][CH]1C=C3 0.000

#11 O=C(Nc1cc2ccc[n]3->[Ru+2]45(<-[cH]6cnc7c8ncccc8[cH]->4[cH]->5c7c6)<-[n]4cccc1c4c... 0.000

#11 O=C(Nc1cc2ccc[n]3->[Ru+2]456(<-[cH]7cc8c(nc[cH]->4[cH]->58)c4ncccc47)(<-[n]4cccc... 0.000

#12 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3c2[cH]2->[Ru+2]45<-[cH]3[cH]->4[cH]->52)c... 0.000

#12 O=C(Nc1cc2cccnc2c2c1[CH]1[Ru+2][CH]1C=N2)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 0.000

#12 O=C(Nc1cc2ccc[n]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[n]4cccc1c4c23)c1cc2c([nH]... 0.000

#12 O=C(Nc1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccnc8c9nc[cH]->4[cH]->5c9ccc87)(<-[n]4cccc5c... 0.000

#13 O=C1Nc2c3cccnc3c3ncccc3[cH]2->[Ru+2]2<-[cH]3ccc4c5cc1nc(-c1ccccc1)c5[nH]c4[cH]->... 0.000

#13 O=C1c2cc3c([nH]c4ccccc43)c(-c3ccccc3)[n]2->[Ru+2]2<-[n]3cccc4c([NH]->21)cc1cccnc... 0.000

#13 O=C(Nc1cc2ccc[n]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[n]4cccc1c4c23)c1cc2c([nH]... 0.000

#13 O=C(Nc1cc2ccc[n]3->[Ru+2]456(<-[cH]7cnc8c9ncccc9[cH]->4[cH]->5c8c7)(<-[n]4cccc5c... 0.000

#14 O=C1Nc2cc3c(nc[cH]4->[Ru+2](<-[cH]5c1nc(-c1ccccc1)c1[nH]c6ccccc6c15)<-[cH]34)c1n... 0.000

#14 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)[n]1->[Ru+2] 0.000

#14 O=C(Nc1cc2ccc[n]3->[Ru+2]45(<-[cH]6cnc7c(ccc8c7nc[cH]->4[cH]->58)c6)<-[n]4cccc1c... 0.000

#14 O=C(Nc1cc2ccc[n]3->[Ru+2]456(<-[cH]7cnc8c(ccc9c8nc[cH]->4[cH]->59)c7)(<-[n]4cccc... 0.000

#15 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3c4[nH]c2c(n1)C1=C[CH]2[CH](C=C1)[Ru+2]21[CH](C=... 0.000

#15 O=C1c2cc3c([nH]c4ccccc43)c(-c3ccccc3)[n]2->[Ru+2]2<-[n]3cccc4cc([NH]->21)c1cccnc... 0.000

#15 O=C(Nc1cc2ccc[n]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[n]4cccc1c4c23)c1cc2c([n... 0.000

#15 O=C(Nc1cc2ccc[n]3->[Ru+2]4(<-[cH]5cnc6c(ccc7cccnc76)c5)(<-[n]5cccc6ccc7ccc[n]->4... 0.000

#16 O=C1Nc2cc3cccnc3c3ncc[cH](->[Ru+2]4<-[cH]5ccc6[nH]c7c(-c8ccccc8)nc1cc7c6[cH]->45... 0.000

#16 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3c([nH]c2c(-c2ccccc2)n1)C=C[CH]1[Ru+2][CH]31 0.000

#17 O=C(Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24)c1cc2c([nH]c3ccccc32)c(-c2c... 0.000

#17 O=C(Nc1cc2c(c3ncccc13)N=C[CH]1[Ru+2][CH]21)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 0.000

#18 O=C(Nc1cc2cccnc2c2ncccc12)c1nc2-c3ccc[cH]4->[Ru+2](<-[cH]1c1c2[nH]c2ccccc21)<-[c... 0.000

#18 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3c2cc[cH]2->[Ru+2]<-[cH]32)c(-c2ccccc2)n1 0.000

#19 O=C1Nc2cc3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5ccccc5-c5nc1cc1c5[nH]c5ccccc51)<-[cH]4c... 0.000

#19 O=C(Nc1cc2c(nc[cH]3->[Ru+2]<-[cH]23)c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n... 0.000

#20 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3cc[cH]4->[Ru+2](<-[cH]5cc6cccnc6c6ncccc65... 0.000

#20 O=C(Nc1cc2cccnc2c2nc[cH]3->[Ru+2]<-[cH]3c12)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 0.000

#21 O=C1Nc2cc3c[cH](->[Ru+2]4<-[cH]5ccc(-c6nc1cc1c6[nH]c6ccccc61)c[cH]->45)cnc3c1ncc... 0.000

#21 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-[c]23->[Ru+2]4567<-[cH]([cH]->... 0.000

#22 [Ru+2]<-[cH]1ccnc2c3ncccc3ccc21 0.000

#22 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3cc[cH]4->[Ru+2]<-[cH]4c32)c(-c2ccccc2)n1 0.000

#23 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4cc[cH](->[Ru+2]5<-[cH]6ccc(-c3n1)c[cH]->5... 0.000

#23 O=C1Nc2cc3cccnc3c3c2ccc[n]3->[Ru+2]2<-[cH]3ccc4[nH]c5c(-c6ccccc6)nc1cc5c4[cH]->2... 0.000

#24 O=C(Nc1cc2cccnc2c2nc[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[cH]3c12)c1cc2c([n... 0.000

#24 O=C(Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]24)<-[n]2cccc1c32)c1cc2c([nH]c3ccccc32)c(-c2cc... 0.000

#25 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4cc[cH](->[Ru+2]5<-[cH]6cccc(-c3n1)[cH]->5... 0.000

#25 O=C1Nc2cc3cccnc3c3c2ccc[n]3->[Ru+2]2<-[cH]3ccc4c5cc1nc(-c1ccccc1)c5[nH]c4[cH]->2... 0.000

#26 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2cc[cH]3->[Ru+2](<-[cH]4cc5cc... 0.000

#26 O=C(Nc1cc2ccc[n]3->[Ru+2]4<-[cH]5cnc(c1[cH]->45)c23)c1cc2c([nH]c3ccccc32)c(-c2cc... 0.000

#27 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2ccc[cH](->[Ru+2]3<-[cH]4cnc5... 0.000

#27 O=C1Nc2cc3ccc[n](->[Ru+2]4<-[cH]5ccc6[nH]c7c(-c8ccccc8)nc1cc7c6[cH]->45)c3c1nccc... 0.000

#28 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#28 O=C(Nc1cc2cccnc2c2ncccc12)c1c[c]23->[Ru+2]<-[c]24ccccc4[nH]c3c(-c2ccccc2)n1 0.000

#29 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3cc[cH]4->[Ru+2](<-[cH]5cnc6c(ccc7cccnc76)... 0.000

#29 O=C1Nc2cc3ccc[n](->[Ru+2]4<-[cH]5ccc6c7cc1nc(-c1ccccc1)c7[nH]c6[cH]->45)c3c1nccc... 0.000

#30 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2ccc[cH]3->[Ru+2](<-[cH]4cc5c... 0.000

#30 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3c2c[cH]2->[Ru+]4<-[cH]3[cH]->42)c(-c2cccc... 0.000

#31 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2ccc[cH]3->[Ru+2](<-[cH]4cnc5... 0.000

#31 c1ccc(-c2nc(C3Nc4cc5ccc[n](->[Ru+2]<-[O]=3)c5c3ncccc43)cc3c2[nH]c2ccccc23)cc1 0.000

#32 c1ccc(-c2nc(C3Nc4cc5cccnc5c5c4ccc[n]5->[Ru+2]<-[O]=3)cc3c2[nH]c2ccccc23)cc1 0.000

#33 O=C1Nc2cc3cccnc3c3c2ccc[n]3->[Ru+2]2<-[cH]3ccc(-c4nc1cc1c4[nH]c4ccccc41)c[cH]->2... 0.000

#34 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3c[cH]4->[Ru+]5<-[cH](c32)[cH]->54)c(-c2cc... 0.000

#35 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2cc[cH]3->[Ru+2]<-[cH]3c2)n1 0.000

#36 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2c[cH]3->[Ru+]4<-[cH](c2)[cH]... 0.000

#37 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(C2=C[CH]3[Ru+2][CH]3C=C2)n1 0.000

#38 O=C1Nc2cc3cccnc3c3c2ccc[n]3->[Ru+2]2<-[cH]3cc4[nH]c5c(-c6ccccc6)nc1cc5c4c[cH]->2... 0.000

#39 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3c[cH]4->[Ru+2]<-[cH]4cc32)c(-c2ccccc2)n1 0.000

#40 O=C1Nc2cc3ccc[n](->[Ru+2]4<-[cH]5ccc(-c6nc1cc1c6[nH]c6ccccc61)c[cH]->45)c3c1nccc... 0.000

#41 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2ccc[cH]3->[Ru+2]<-[cH]23)n1 0.000

#42 O=C(Nc1cc2cccnc2c2ncccc12)[c]12->[Ru+2]<-[n]1c(-c1ccccc1)c1[nH]c3ccccc3c1c2 0.000

#43 O=C1Nc2cc3ccc[n](->[Ru+2]4<-[cH]5cc6[nH]c7c(-c8ccccc8)nc1cc7c6c[cH]->45)c3c1nccc... 0.000

#44 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2cc[cH]3->[Ru+]4<-[cH]2[cH]->... 0.000

#45 O=C1Nc2cc3cccnc3c3c2ccc[n]3->[Ru+2]2<-[cH]3cccc(-c4nc1cc1c4[nH]c4ccccc41)[cH]->2... 0.000

#46 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(C2=CC=C[CH]3[Ru+2][CH]23)n1 0.000

#47 [Ru+2]<-[O]=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 0.000

#48 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4cc[cH]5->[Ru+2](<-[cH]5c42)<-[n]1c3-c1ccc... 0.000

#49 O=C1Nc2cc3ccc[n](->[Ru+2]4<-[cH]5cccc(-c6nc1cc1c6[nH]c6ccccc61)[cH]->45)c3c1nccc... 0.000

#50 O=C1Nc2cc3c(nc[cH]4->[Ru+2](<-[cH]34)<-[n]3c1cc1c([nH]c4ccccc41)c3-c1ccccc1)c1nc... 0.000

#51 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4c2cc[cH]2->[Ru+2](<-[cH]42)<-[n]1c3-c1ccc... 0.000

#52 O=C1Nc2cc3cccnc3c3nc[cH]4->[Ru+2](<-[cH]4c23)<-[n]2c1cc1c([nH]c3ccccc31)c2-c1ccc... 0.000

#53 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3c([nH]c2c(-c2ccccc2)n1)[CH]1[CH]2[CH]4[CH]3[Ru+... 0.000

#54 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c2-c3ccc[cH]4->[Ru+2](<-[cH]34)<-... 0.000

#55 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3c2[cH]2->[Ru+2]45<-[cH]3[cH]->4[cH]->52)c... 0.000

#56 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4c[cH]5->[Ru+2](<-[cH]5cc42)<-[n]1c3-c1ccc... 0.000

#57 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c2-c3cc[cH]4->[Ru+2](<-[cH]4c3)<-... 0.000

#58 O=C(c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)[NH](->[Ru+2])c1cc2cccnc2c2ncccc12 0.000

#59 O=C1Nc2c3cccnc3c3ncccc3[cH]2->[Ru+2]2<-[cH]3ccc4[nH]c5c(-c6ccccc6)nc1cc5c4[cH]->... 0.000

#60 O=C1Nc2c3cccnc3c3ncccc3[cH]2->[Ru+2]2<-[cH]3ccc4c5cc1nc(-c1ccccc1)c5[nH]c4[cH]->... 0.000

#61 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2c[cH]3->[Ru+2]45<-[cH]2[cH]-... 0.000

#62 O=C(Nc1c2c3nc[cH]4->[Ru+2](<-[cH]1c1cccnc31)<-[cH]24)c1cc2c([nH]c3ccccc32)c(-c2c... 0.000

#63 O=C1Nc2c3cccnc3c3ncccc3[cH]2->[Ru+2]2<-[cH]3ccc(-c4nc1cc1c4[nH]c4ccccc41)c[cH]->... 0.000

#64 O=C1Nc2c3cccnc3c3ncccc3[cH]2->[Ru+2]2<-[cH]3cc4[nH]c5c(-c6ccccc6)nc1cc5c4c[cH]->... 0.000

#65 O=C1Nc2cc3c(nc[cH]4->[Ru+2](<-[cH]5cccc6[nH]c7c(-c8ccccc8)nc1cc7c65)<-[cH]34)c1n... 0.000

#66 O=C1Nc2c3cccnc3c3ncccc3[cH]2->[Ru+2]2<-[cH]3cccc(-c4nc1cc1c4[nH]c4ccccc41)[cH]->... 0.000

#67 O=C1Nc2cc3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5cccc6[nH]c7c(-c8ccccc8)nc1cc7c65)<-[cH]... 0.000

#68 O=C1Nc2cc3c(nc[cH]4->[Ru+2](<-[cH]5cccc6c7cc1nc(-c1ccccc1)c7[nH]c65)<-[cH]34)c1n... 0.000

#69 O=C1Nc2cc3c(nc[cH]4->[Ru+2](<-[cH]5c1nc(-c1ccccc1)c1[nH]c6ccccc6c15)<-[cH]34)c1n... 0.000

#70 O=C1Nc2cc3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5cccc6c7cc1nc(-c1ccccc1)c7[nH]c65)<-[cH]... 0.000

#71 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4ccc[cH](->[Ru+2]5<-[cH]6ccc(-c3n1)c[cH]->... 0.000

#72 O=C(Nc1cc2cccnc2c2ncccc12)c1nc(-c2ccccc2)c2[nH]c3c4cc[cH]5->[Ru+2](<-[cH]1c24)<-... 0.000

#73 O=C1Nc2cc3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5c1nc(-c1ccccc1)c1[nH]c6ccccc6c15)<-[cH]... 0.000

#74 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(C2=C[CH]3[CH]4[CH]5[CH]2[Ru+2]3... 0.000

#75 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3c4[nH]c2c(n1)C1=C[CH]2[CH](C=C1)[Ru+2]21[CH](C=... 0.000

#76 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4cc[cH]5->[Ru+2](<-[cH]6ccc(-c3n1)cc6)<-[c... 0.000

#77 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccc[cH](->[Ru+2])c32)c(-c2ccccc2)n1 0.000

#78 O=C1Nc2cc3c(nc[cH]4->[Ru+2](<-[cH]5ccc(-c6nc1cc1c6[nH]c6ccccc61)cc5)<-[cH]34)c1n... 0.000

#79 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3c4[nH]c2c(n1)C1=C[CH]2[CH](C=C1)[Ru+2]21[CH](C=... 0.000

#80 O=C(Nc1cc2cccnc2c2ncccc12)c1nc2-c3cc[cH]4->[Ru+2](<-[cH]1c1c2[nH]c2ccccc21)<-[cH... 0.000

#81 O=C1Nc2cc3c(ncc[cH]3->[Ru+2]3<-[cH]4ccc5[nH]c6c(-c7ccccc7)nc1cc6c5[cH]->34)c1ncc... 0.000

#82 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4c2ccc[cH]4->[Ru+2]2<-[cH]4ccc(-c3n1)c[cH]... 0.000

#83 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4cc[cH]5->[Ru+2](<-[cH]6cccc(-c3n1)c6)<-[c... 0.000

#84 O=C1Nc2cc3cccnc3c3ncc[cH](->[Ru+2]4<-[cH]5ccc6[nH]c7c(-c8ccccc8)nc1cc7c6[cH]->45... 0.000

#85 O=C1Nc2cc3cccnc3c3nc[cH](->[Ru+2]4<-[cH]5ccc6[nH]c7c(-c8ccccc8)nc1cc7c6[cH]->45)... 0.000

#86 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4ccc[cH](->[Ru+2]5<-[cH]6cccc(-c3n1)[cH]->... 0.000

#87 O=C1Nc2cc3c(nc[cH]4->[Ru+2](<-[cH]5cccc(-c6nc1cc1c6[nH]c6ccccc61)c5)<-[cH]34)c1n... 0.000

#88 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4c2cc[cH]2->[Ru+2](<-[cH]5ccc(-c3n1)cc5)<-... 0.000

#89 O=C1Nc2cc3c[cH](->[Ru+2]4<-[cH]5ccc6[nH]c7c(-c8ccccc8)nc1cc7c6[cH]->45)cnc3c1ncc... 0.000

#90 O=C1Nc2cc3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5ccc(-c6nc1cc1c6[nH]c6ccccc61)cc5)<-[cH]... 0.000

#91 O=C(Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24)c1cc2c([nH]c3ccccc32)c(-c2c... 0.000

#92 O=C(Nc1cc2cccnc2c2ncccc12)c1nc(-c2ccccc2)c2[nH]c3cc[cH]4->[Ru+2]5<-[cH]1c2c3[cH]... 0.000

#93 O=C(Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c15)<-[cH]24)c1cc2c([nH]c3ccccc32)c(-c2c... 0.000

#94 O=C1Nc2cc3c(ncc[cH]3->[Ru+2]3<-[cH]4ccc5c6cc1nc(-c1ccccc1)c6[nH]c5[cH]->34)c1ncc... 0.000

#95 O=C1Nc2cc3cccnc3c3nc[cH](->[Ru+2]4<-[cH]5ccc6c7cc1nc(-c1ccccc1)c7[nH]c6[cH]->45)... 0.000

#96 O=C(Nc1cc2cccnc2c2ncccc12)c1nc(-c2ccccc2)c2[nH]c3c[cH]4->[Ru+2]5<-[cH]1c2c3c[cH]... 0.000

#97 O=C1Nc2cc3cccnc3c3ncc[cH](->[Ru+2]4<-[cH]5ccc6c7cc1nc(-c1ccccc1)c7[nH]c6[cH]->45... 0.000

#98 O=C(Nc1cc2c3ncc[cH]2->[Ru+2]2<-[cH]4cnc3c1[cH]->24)c1cc2c([nH]c3ccccc32)c(-c2ccc... 0.000

#99 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4c2cc[cH]2->[Ru+2](<-[cH]5cccc(-c3n1)c5)<-... 0.000

#100 O=C1Nc2cc3c(nc[cH]4->[Ru+2](<-[cH]5ccc6c(c5)[nH]c5c(-c7ccccc7)nc1cc56)<-[cH]34)c... 0.000

#101 O=C1Nc2cc3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5cccc(-c6nc1cc1c6[nH]c6ccccc61)c5)<-[cH]... 0.000

#102 O=C1Nc2cc3c[cH](->[Ru+2]4<-[cH]5ccc6c7cc1nc(-c1ccccc1)c7[nH]c6[cH]->45)cnc3c1ncc... 0.000

#103 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4cc[cH]5->[Ru+2](<-[cH]6ccccc6-c3n1)<-[cH]... 0.000

#104 O=C(Nc1c2cccnc2c2ncccc2[cH]1->[Ru+2])c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 0.000

#105 O=C(Nc1cc2c[cH]3->[Ru+2]4<-[cH]5cnc(c2nc3)c1[cH]->45)c1cc2c([nH]c3ccccc32)c(-c2c... 0.000

#106 O=C(Nc1cc2cccnc2c2ncccc12)c1nc2-c3ccc[cH]4->[Ru+2](<-[cH]1c1c2[nH]c2ccccc21)<-[c... 0.000

#107 O=C1Nc2cc3c(nc[cH]4->[Ru+2](<-[cH]5ccc6[nH]c7c(-c8ccccc8)nc1cc7c6c5)<-[cH]34)c1n... 0.000

#108 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4c2ccc[cH]4->[Ru+2]2<-[cH]4cccc(-c3n1)[cH]... 0.000

#109 O=C1Nc2cc3c(nc[cH]4->[Ru+2](<-[cH]5ccccc5-c5nc1cc1c5[nH]c5ccccc51)<-[cH]34)c1ncc... 0.000

#110 O=C1Nc2cc3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5ccc6c(c5)[nH]c5c(-c7ccccc7)nc1cc56)<-[c... 0.000

#111 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4c2cc[cH]2->[Ru+2](<-[cH]5ccccc5-c3n1)<-[c... 0.000

#112 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3c4[nH]c2c(n1)C1=CC=C[CH]2[CH]1[Ru+2]21[CH](C=C3... 0.000

#113 O=C1Nc2cc3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5ccc6[nH]c7c(-c8ccccc8)nc1cc7c6c5)<-[cH]... 0.000

#114 O=C(Nc1cc2cccnc2c2nc[cH](->[Ru+2])cc12)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 0.000

#115 O=C1Nc2cc3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5ccccc5-c5nc1cc1c5[nH]c5ccccc51)<-[cH]4c... 0.000

#116 O=C(Nc1cc2c[cH](->[Ru+2])cnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 0.000

#117 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4c[cH]5->[Ru+2](<-[cH]6ccc(-c3n1)cc6)<-[cH... 0.000

#118 O=C1Nc2cc3cccnc3c3nc[cH](->[Ru+2]4<-[cH]5ccc(-c6nc1cc1c6[nH]c6ccccc61)c[cH]->45)... 0.000

#119 O=C1Nc2cc3c(ncc[cH]3->[Ru+2]3<-[cH]4ccc(-c5nc1cc1c5[nH]c5ccccc51)c[cH]->34)c1ncc... 0.000

#120 O=C1Nc2cc3cccnc3c3ncc[cH](->[Ru+2]4<-[cH]5ccc(-c6nc1cc1c6[nH]c6ccccc61)c[cH]->45... 0.000

#121 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3c4[nH]c2c(n1)C1=CC=C[CH]2[CH]1[Ru+2]21[CH](C=C4... 0.000

#122 O=C1Nc2cc3c[cH](->[Ru+2]4<-[cH]5ccc(-c6nc1cc1c6[nH]c6ccccc61)c[cH]->45)cnc3c1ncc... 0.000

#123 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3c2ccc[cH]3->[Ru+2])c(-c2ccccc2)n1 0.000

#124 O=C1Nc2cc3c(ncc[cH]3->[Ru+2]3<-[cH]4cc5[nH]c6c(-c7ccccc7)nc1cc6c5c[cH]->34)c1ncc... 0.000

#125 O=C1Nc2cc3cccnc3c3ncc[cH](->[Ru+2]4<-[cH]5cc6[nH]c7c(-c8ccccc8)nc1cc7c6c[cH]->45... 0.000

#126 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4c[cH]5->[Ru+2](<-[cH]6cccc(-c3n1)c6)<-[cH... 0.000

#127 O=C1Nc2cc3cccnc3c3nc[cH](->[Ru+2]4<-[cH]5cc6[nH]c7c(-c8ccccc8)nc1cc7c6c[cH]->45)... 0.000

#128 O=C1Nc2cc3c[cH](->[Ru+2]4<-[cH]5cc6[nH]c7c(-c8ccccc8)nc1cc7c6c[cH]->45)cnc3c1ncc... 0.000

#129 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4c[cH](->[Ru+2]5<-[cH]6ccc(-c3n1)c[cH]->56... 0.000

#130 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2cc[cH](->[Ru+2])cc2)n1 0.000

#131 O=C1Nc2cc3c(ncc[cH]3->[Ru+2]3<-[cH]4cccc(-c5nc1cc1c5[nH]c5ccccc51)[cH]->34)c1ncc... 0.000

#132 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4cc[cH](->[Ru+2]5<-[cH]6ccc(-c3n1)c[cH]->5... 0.000

#133 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4c[cH]5->[Ru+2](<-[cH]6ccccc6-c3n1)<-[cH]5... 0.000

#134 O=C1Nc2cc3cccnc3c3ncc[cH](->[Ru+2]4<-[cH]5cccc(-c6nc1cc1c6[nH]c6ccccc61)[cH]->45... 0.000

#135 O=C1Nc2cc3cccnc3c3nc[cH](->[Ru+2]4<-[cH]5cccc(-c6nc1cc1c6[nH]c6ccccc61)[cH]->45)... 0.000

#136 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2ccc[cH](->[Ru+2])c2)n1 0.000

#137 O=C1Nc2cc3c[cH](->[Ru+2]4<-[cH]5cccc(-c6nc1cc1c6[nH]c6ccccc61)[cH]->45)cnc3c1ncc... 0.000

#138 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4c[cH](->[Ru+2]5<-[cH]6cccc(-c3n1)[cH]->56... 0.000

#139 O=C(Nc1cc2cccnc2c2ncc[cH](->[Ru+2])c12)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 0.000

#140 O=C(Nc1cc2cccnc2c2ncccc12)c1nc(-c2ccccc2)c2[nH]c3ccccc3c2[cH]1->[Ru+2] 0.000

#141 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c3[nH]c4cc[cH](->[Ru+2]5<-[cH]6cccc(-c3n1)[cH]->5... 0.000

#142 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3c[cH](->[Ru+2])ccc32)c(-c2ccccc2)n1 0.000

#143 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3cc[cH](->[Ru+2])cc32)c(-c2ccccc2)n1 0.000

#144 O=C(Nc1cc2c(ncc[cH]2->[Ru+2])c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 0.000

#145 O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2cccc[cH]2->[Ru+2])n1 0.000

Sequential multi-lig (v2) — 442 candidates

Pred: {"N": 9}