Compare #315 — BiometalDB

{"N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 288 candidates

Pred: {"N": 1}

#2 COc1cccc(-c2nc3c4ccc[n]5->[Ru+2]6<-[cH]7cnc(c(c3[nH]2)[cH]->67)c45)c1O 0.000

#2 COc1cccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)c1O 0.890

#2 COc1cccc(-c2nc3c4ccc[n]5->[Ru+2]6(<-[cH]7c(C)ccc(C(C)C)[cH]->67)<-[n]6cccc(c3[nH... 0.000

#3 COc1cccc(-c2nc3c4ccc[n](->[Ru+2]5<-[cH]6c(C)ccc(C(C)C)[cH]->56)c4c4ncccc4c3[nH]2... 0.000

#3 COc1cccc(-c2[nH]c3c4ccc[n]5->[Ru+2]6<-[n]7cccc(c7c45)c3[n]->62)c1O 0.090

#3 COc1cccc(-c2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11[cH]->6[c]->7(C(C)C)[cH]->8[cH]... 0.000

#4 COc1c(O)c2-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3<-[cH](c2)[cH]->31 0.000

#4 COc1cccc(-c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2])c3[nH]2)c1O 0.040

#4 COc1cccc(-c2nc3c4ccc[n]5->[Ru+2](<-[cH]6cc(C)ccc6C(C)C)<-[n]6cccc(c3[nH]2)c6c45)... 0.000

#5 COc1cccc(-c2[nH]c3c4c5nc[cH]6->[Ru+2](<-[cH]46)<-[n]2c3c2cccnc25)c1O 0.000

#5 COc1cccc(-c2[nH]c3c4ccc[n]5->[Ru+2]<-[n]2c3c2cccnc2c45)c1O 0.020

#5 COc1cccc(-c2nc3c4ccc[n]5->[Ru+2](<-[cH]6cc(C(C)C)ccc6C)<-[n]6cccc(c3[nH]2)c6c45)... 0.000

#6 COc1cccc(-c2nc3c4cccnc4c4nc[cH]5->[Ru+2]<-[cH]5c4c3[nH]2)c1O 0.000

#6 COc1cccc(-c2[nH]c3c4cccnc4c4c5ccc[n]4->[Ru+2]<-[n]2c53)c1O 0.020

#7 COc1cccc(-c2nc3c([nH]2)c2cccnc2c2nc[cH]4->[Ru+2]<-[cH]4c23)c1O 0.000

#7 COc1cccc(-c2nc3c4ccc[n](->[Ru+2])c4c4ncccc4c3[nH]2)c1O 0.010

#8 COc1c[cH]2->[Ru+2]3<-[cH]2c(-c2nc4c5ccc[n]->3c5c3ncccc3c4[nH]2)c1O 0.000

#8 COc1cccc(-c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2])c1O 0.010

#9 COc1c(O)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH... 0.000

#9 COc1cccc(-c2nc3c([nH]2)c2c(c4ncccc43)N=C[CH]3[Ru+2][CH]23)c1O 0.000

#10 COc1cccc(-c2nc3c4cccnc4c4ncc[cH](->[Ru+2]5<-[cH]6c(C)ccc(C(C)C)[cH]->56)c4c3[nH]... 0.000

#10 COc1c(O)c2-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH](c2)[cH]->51)c4[nH]3 0.000

#11 COc1c(O)c2-c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH](c2)[cH]->61)c5c4[nH]3 0.000

#11 COc1cccc(-c2nc3c4c(c5ncccc5c3[nH]2)N=C[CH]2[Ru+2][CH]42)c1O 0.000

#12 COc1c[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c(c2)c1O)[nH]c6c5[cH]->34 0.000

#12 COc1cccc(-c2nc3c([nH]2)c2ccc[n]4->[Ru+2]5<-[cH]6cnc(c3[cH]->56)c24)c1O 0.000

#13 COc1cccc(-c2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3[nH]2)[cH]->67)c1O 0.000

#13 COc1cccc(-c2nc3c4ccc[n]5->[Ru+2]6<-[cH]7cnc(c(c3[nH]2)[cH]->67)c45)c1O 0.000

#14 COc1cccc(-c2nc3c([nH]2)c2cccnc2c2ncc[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)... 0.000

#14 COc1c(O)c2-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3<-[cH](c2)[cH]->31 0.000

#15 COc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c2c1O)[nH]c6c5[cH]->34 0.000

#15 COc1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1[OH]->[Ru+2] 0.000

#16 COc1c(O)c2-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH](c2)[cH]->51)c34 0.000

#16 COc1cccc(-c2[nH]c3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]5c4c3[n]->62)c1O 0.000

#17 COc1cccc(-c2nc3c4cccnc4c4nc[cH](->[Ru+2]5<-[cH]6c(C)ccc(C(C)C)[cH]->56)cc4c3[nH]... 0.000

#17 COc1cccc(-c2[nH]c3c4c5nc[cH]6->[Ru+2](<-[cH]46)<-[n]2c3c2cccnc25)c1O 0.000

#18 COc1cccc(-c2nc3c4c[cH](->[Ru+2]5<-[cH]6c(C)ccc(C(C)C)[cH]->56)cnc4c4ncccc4c3[nH]... 0.000

#18 COc1c[cH]2->[Ru+2]3<-[cH]2c(-c2nc4c5cccnc5c5c(ccc[n]->35)c4[nH]2)c1O 0.000

#19 COc1c(O)c2-c3nc4c5cccnc5c5nc[cH](->[Ru+2]6<-[cH](c2)[cH]->61)cc5c4[nH]3 0.000

#19 COc1cccc(-c2nc3c4cccnc4c4nc[cH]5->[Ru+2]<-[cH]5c4c3[nH]2)c1O 0.000

#20 COc1c[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c(c2)c1O)nc6c5[cH]->34 0.000

#20 COc1c(O)c2-c3nc4c5ccc[n](->[Ru+2]6<-[cH](c2)[cH]->61)c5c1ncccc1c4[nH]3 0.000

#21 COc1c[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6[nH]c(-c(c1O)[cH]->32)nc6c54 0.000

#21 COc1c[cH]2->[Ru+2]3<-[cH]2c(-c2[nH]c4c5cccnc5c5ncccc5c4[n]->32)c1O 0.000

#22 COc1cccc(-c2nc3c4c[cH](->[Ru+2])cnc4c4ncccc4c3[nH]2)c1O 0.000

#22 COc1c(O)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c[cH]2->[Ru+2]<-[cH]12 0.000

#23 COc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c2c1O)nc6c5[cH]->34 0.000

#23 COc1cccc(-c2nc3c([nH]2)c2cccnc2c2nc[cH]4->[Ru+2]<-[cH]4c23)c1O 0.000

#24 COc1c[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4[nH]c(-c(c1O)[cH]->32)nc4c1cccnc15 0.000

#24 COc1c[cH]2->[Ru+2]3<-[cH]2c(-c2nc4c5ccc[n]->3c5c3ncccc3c4[nH]2)c1O 0.000

#25 COc1c[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4nc(-c(c1O)[cH]->32)[nH]c4c1cccnc15 0.000

#25 COc1c[cH]2->[Ru+2]<-[cH]2c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1O 0.000

#26 COc1cccc(-c2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3[nH]2)c1O 0.000

#26 COc1c(O)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#27 COc1c[cH](->[Ru+2])cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1O 0.000

#27 COc1c(O)c2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1cc2)<-[cH]6c5c4[nH]3 0.000

#28 COc1cccc(-c2nc3c([nH]2)c2c4nc[cH]5->[Ru+2](<-[cH]6ccnc4c36)<-[cH]25)c1O 0.000

#29 COc1c(O)c2-c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH](c2)[cH]->61)c5c4[nH]3 0.000

#30 COc1c[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c(c2)c1O)[nH]c6c5[cH]->34 0.000

#31 COc1cccc(-c2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3[nH]2)[cH]->67)c1O 0.000

#32 COc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c2c1O)[nH]c6c5[cH]->34 0.000

#33 COc1c(O)c2-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH](c2)[cH]->51)c34 0.000

#34 COc1c(O)c2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]1cc2)<-[cH]5c34 0.000

#35 COc1cccc(-c2nc3c([nH]2)c2c4ncc[cH]2->[Ru+2]2<-[cH]5cnc4c3[cH]->25)c1O 0.000

#36 COc1c(O)c2-c3nc4c5cccnc5c5nc[cH](->[Ru+2]6<-[cH](c2)[cH]->61)cc5c4[nH]3 0.000

#37 COc1c(O)c2-c3nc4c5c[cH](->[Ru+2]6<-[cH](c2)[cH]->61)cnc5c1ncccc1c4[nH]3 0.000

#38 COc1c[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6nc(-c(c1O)[cH]->32)[nH]c6c54 0.000

#39 COc1cccc(-c2nc3c([nH]2)c2c[cH]4->[Ru+2]5<-[cH]6cnc(c2nc4)c3[cH]->56)c1O 0.000

#40 COc1c[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c(c2)c1O)nc6c5[cH]->34 0.000

#41 COc1c[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6[nH]c(-c(c1O)[cH]->32)nc6c54 0.000

#42 COc1c(O)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc[cH]1->[Ru+2] 0.000

#43 COc1cccc(-c2nc3c4c[cH](->[Ru+2])cnc4c4ncccc4c3[nH]2)c1O 0.000

#44 COc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c2c1O)nc6c5[cH]->34 0.000

#45 COc1c[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4[nH]c(-c(c1O)[cH]->32)nc4c1cccnc15 0.000

#46 COc1c[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4nc(-c(c1O)[cH]->32)[nH]c4c1cccnc15 0.000

#47 COc1cccc(-c2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3[nH]2)c1O 0.000

#48 COc1c[cH](->[Ru+2])cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1O 0.000

#49 COc1cccc(-c2nc3c4cccnc4c4ncc[cH](->[Ru+2])c4c3[nH]2)c1O 0.000

#50 COc1cccc(-c2nc3c([nH]2)c2cccnc2c2ncc[cH](->[Ru+2])c23)c1O 0.000

#51 COc1cc[cH](->[Ru+2])c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1O 0.000

Sequential multi-lig (v2) — 288 candidates

Pred: {"N": 4}