Compare #676 — BiometalDB

{"N": 2}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: C:6(eta)

#2 O=Cc1c[c-]c(-c2ccc3c(c[cH]4->[Ir+2]5<-[cH]3[cH]->54)n2)cc1 0.000

#3 [Ir+3]<-[cH]1cc2c(-c3ccccc3)ccnc2c2nccc(-c3ccccc3)c21 0.000

#4 O=Cc1c[c-]c(-c2ccc3ccccc3[n]2->[Ir+3]<-[n]2ccc(-c3ccccc3)c3ccc4c(-c5ccccc5)ccnc4... 0.000

#5 c1ccc(-c2ccnc3c2ccc2c(-[c]45->[Ir+3]6789<-[cH]([cH]->6[cH]->74)[cH]->8[cH]->95)c... 0.000

#6 O=Cc1ccc2-c3ccc4c[cH]5->[Ir+3](<-[cH]1[c-]2)<-[cH]5cc4n3 0.000

#7 O=Cc1c[c-]c(-c2ccc3ccc[cH](->[Ir+3])c3n2)cc1 0.000

#8 O=Cc1c[c-]c(-c2ccc3cc[cH]4->[Ir+3]<-[cH]4c3n2)cc1 0.000

#9 O=Cc1c[c-]c2-c3ccc4c[cH](->[Ir+3]5<-[cH]2[cH]->51)ccc4n3 0.000

#10 O=Cc1c[c-]c(-c2nc3c[cH]4->[Ir+3]5<-[cH]2cc3c[cH]->54)cc1 0.000

#11 O=Cc1c[c-]c(-c2ccc3ccccc3n2)[cH]2->[Ir+3](<-[cH]3cccc(-c4ccnc5c4ccc4c(-c6ccccc6)... 0.000

#12 O=Cc1c[c-]c(-c2ccc3ccccc3n2)[cH]2->[Ir+3](<-[cH]3ccccc3-c3ccnc4c3ccc3c(-c5ccccc5... 0.000

#13 O=Cc1c[c-]c(-c2ccc3c(cc[cH]4->[Ir+3](<-[cH]5ccccc5-c5ccnc6c5ccc5c(-c7ccccc7)ccnc... 0.000

#14 O=Cc1c[c-]c(-c2ccc3c(cc[cH]4->[Ir+3](<-[cH]5cnc6c(ccc7c(-c8ccccc8)ccnc76)c5-c5cc... 0.000

#15 O=Cc1c[c-]c(-c2ccc3ccccc3n2)[cH]2->[Ir+3](<-[cH]3ccc(-c4ccnc5c4ccc4c(-c6ccccc6)c... 0.000

#16 O=Cc1c[c-]c(-c2ccc3c[cH]4->[Ir+3](<-[cH]5cccc(-c6ccnc7c6ccc6c(-c8ccccc8)ccnc67)c... 0.000

#17 O=Cc1c[c-]c2-c3ccc4cc[cH]5->[Ir+3](<-[cH]2c1)<-[cH]5c4n3 0.000

#18 O=Cc1c[c-]c(-c2nc3ccccc3[cH]3->[Ir+3](<-[cH]4cc(-c5ccc6ccccc6n5)[c-]cc4C=O)<-[cH... 0.000

#19 O=Cc1c[c-]c(-c2ccc3ccc[cH](->[Ir+3]4<-[cH]5c(-c6[c-]cc(C=O)cc6)nc6ccccc6[cH]->45... 0.000

#20 O=Cc1c[c-]c(-c2ccc3c(ccc[cH]3->[Ir+3]3<-[cH]4c(-c5[c-]cc(C=O)cc5)nc5ccccc5[cH]->... 0.000

#21 O=Cc1c[c-]c(-c2ccc3cc[cH](->[Ir+3]4<-[cH]5c(-c6[c-]cc(C=O)cc6)nc6ccccc6[cH]->45)... 0.000

#22 O=Cc1c[c-]c(-c2ccc3ccccc3n2)c[cH]1->[Ir+3]1<-[cH]2c(-c3ccc4ccccc4n3)[c-]cc(C=O)[... 0.000

#23 O=Cc1c[c-]c(-c2ccc3cc[cH](->[Ir+3]4<-[cH]5ccc6ccc(-c7[c-]cc(C=O)cc7)nc6[cH]->45)... 0.000

#24 O=Cc1c[c-]c(-c2ccc3cc[cH]4->[Ir+3](<-[cH]5cc6ccccc6nc5-c5[c-]cc(C=O)cc5)<-[cH]4c... 0.000

#25 O=Cc1c[c-]c(-c2ccc3cc[cH](->[Ir+3]4<-[cH]5c(-c6ccc7ccccc7n6)[c-]cc(C=O)[cH]->45)... 0.000

#26 O=Cc1c[c-]c(-c2nc3ccccc3c[cH]2->[Ir+3]2<-[cH]3c(-c4ccc5ccccc5n4)[c-]cc(C=O)[cH]-... 0.000

#27 O=Cc1c[c-]c(-c2ccc3c(cc[cH]4->[Ir+3](<-[cH]5cc6ccccc6nc5-c5[c-]cc(C=O)cc5)<-[cH]... 0.000

#28 O=Cc1c[c-]c(-c2ccc3c(n2)C=C[CH]2[CH]3[Ir+3]23[CH]2C=Cc4ccc(-c5[c-]cc(C=O)cc5)nc4... 0.000

#29 O=Cc1c[c-]c(-c2ccc3c(n2)[CH]2[CH](C=C3)[Ir+3]23[CH]2C=Cc4ccc(-c5[c-]cc(C=O)cc5)n... 0.000

Sequential multi-lig (v2) — 252 candidates

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