Compare #50 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 306 candidates

Pred: C:6(eta)

#2 C1=C[CH]2[Ru+2][CH]2C=C1 0.012

#2 c1coc(C[NH]2Cc3c([O][Ru+]<-2)ccc2ccccc32)c1 0.760

#2 C1=C[CH]2[CH]3[CH]4[CH]1[Ru+]2431[O]c2ccc3ccccc3c2C[NH]->1Cc1ccco1 0.640

#3 C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.005

#3 [Ru+][O]c1ccc2ccccc2c1CNCc1ccco1 0.010

#3 c1coc(C[NH]2Cc3c([O][Ru+]<-24<-[cH]2cccc[cH]->42)ccc2ccccc32)c1 0.470

#4 [Ru+2]<-[cH]1ccccc1 0.000

#4 [O-]c1ccc2ccccc2c1C[NH](->[Ru+2])Cc1ccco1 0.000

#4 C1=C[CH]2[CH](C=C1)[Ru+]21[O]c2ccc3ccccc3c2C[NH]->1Cc1ccco1 0.300

#5 [Ru+2]<-[O-]c1ccc2ccccc2c1CNCc1ccco1 0.000

#5 c1coc(CNCc2c3[O][Ru+]<-[cH](c3)c3ccccc23)c1 0.000

#5 c1coc(C[NH]2Cc3c([O][Ru+]<-245678<-[cH]2[cH]->4[cH]->5[cH]->6[cH]->7[cH]->82)ccc... 0.290

#6 c1coc(CNCc2c3[O][Ru+]<-[cH]4ccc(cc3)c2c4)c1 0.000

#6 c1coc(CNCc2c3[O][Ru+]<-[cH]4cccc2c4cc3)c1 0.000

#6 c1coc(C[NH]2Cc3c([O][Ru+]<-2456<-[cH]2cc[cH]->4[cH]->5[cH]->62)ccc2ccccc32)c1 0.250

#7 c1ccc2c3CNCc4c[cH](->[Ru+][O]c3ccc2c1)co4 0.000

#7 c1coc(CNCc2c3[O][Ru+]<-[cH]4cccc(cc3)c24)c1 0.000

#7 c1cc[cH](->[Ru+]2[O]c3ccc4ccccc4c3C[NH]->2Cc2ccco2)cc1 0.120

#8 [O-]c1c(CNCc2ccco2)c2ccccc2[cH]2->[Ru+2]<-[cH]12 0.000

#8 [Ru+2]<-[O-]c1ccc2ccccc2c1CNCc1ccco1 0.000

#8 c1coc(C[NH]2Cc3c([O][Ru]<-245<-[cH]2ccc[cH]->4[cH]->52)ccc2ccccc32)c1 0.000

#9 [O-]c1ccc2c(c1CNCc1ccco1)[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#9 [O-]c1ccc2c(c1CNCc1ccco1)C=C[CH]1[Ru+2][CH]21 0.000

#10 [O-]c1ccc2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)c1CNCc1ccco1 0.000

#10 [O-]c1cc[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->5[c]->62c1CNCc1ccco1)[cH]->73 0.000

#11 [O-]c1ccc2ccccc2c1CNCc1oc[cH]2->[Ru+2]<-[cH]12 0.000

#11 [O-]c1ccc2c(c1CNCc1ccco1)[CH]1[Ru+2][CH]1C=C2 0.000

#12 [O-]c1ccc2c(c1CNCc1ccco1)C=C[CH]1[CH]2[Ru+2]12[CH]1C=CC=C[CH]12 0.000

#12 c1coc(CNCc2c3[O][Ru+]<-[cH]4ccc(cc3)c2c4)c1 0.000

#13 [O-]c1c(CNCc2ccco2)c2c3ccc[cH]2->[Ru+2]2<-[cH]1[cH]->23 0.000

#13 c1coc(CNCc2c3[O][Ru+]<-[cH]4ccc2c(cc3)c4)c1 0.000

#14 [O-]c1ccc2ccc[cH](->[Ru+2]3<-[cH]4cccc[cH]->34)c2c1CNCc1ccco1 0.000

#14 [O-]c1ccc2c(c1CNCc1ccco1)=C[CH]1[Ru+2][CH]1C=2 0.000

#15 [O-]c1c(CNCc2ccco2)c2c3cc[cH]4->[Ru+2](<-[cH]1c3)<-[cH]24 0.000

#15 c1ccc2c3CNCc4c[cH](->[Ru+][O]c3ccc2c1)co4 0.000

#16 [O-]c1c[cH]2->[Ru+2]3<-[cH]4ccc2c(c1CNCc1ccco1)[cH]->34 0.000

#16 [O-]c1ccc2c(cc[cH]3->[Ru+2]<-[cH]23)c1CNCc1ccco1 0.000

#17 [O-]c1c(CNCc2ccco2)c2cc[cH]3->[Ru+2]4<-[cH]1[cH]->4c2c3 0.000

#17 [O-]c1ccc2cc[cH]3->[Ru+2]<-[cH]3c2c1CNCc1ccco1 0.000

#18 [O-]c1c2CNCc3c[cH](->[Ru+2]4<-[cH]1[cH]->4c1ccccc21)co3 0.000

#18 c1ccc2c3CNCc4occ[cH]4->[Ru+][O]c3ccc2c1 0.000

#19 [O-]c1ccc2c3ccc[cH]2->[Ru+2]2<-[cH]4coc(CNCc13)[cH]->24 0.000

#19 [O-]c1c(CNCc2ccco2)c2ccccc2[cH]2->[Ru+2]<-[cH]12 0.000

#20 [O-]c1c[cH](->[Ru+2])c2ccccc2c1CNCc1ccco1 0.000

#20 [O-]c1ccc2c(c1CNCc1ccco1)[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#21 [O-]c1ccc2cc[cH]3->[Ru+2]4<-[cH]5coc(CNCc1c2[cH]->43)c5 0.000

#21 [O-]c1ccc2c[cH]3->[Ru+2]<-[cH]3cc2c1CNCc1ccco1 0.000

#22 [O-]c1c[cH]2->[Ru+2]3<-[cH]4coc(CNCc1c1ccccc12)[cH]->34 0.000

#22 [O-]c1ccc2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)c1CNCc1ccco1 0.000

#23 [O-]c1c2CNCc3occ[cH]3->[Ru+2]3<-[cH]1[cH]->3c1ccccc21 0.000

#23 [O-]c1ccc2c[cH]3->[Ru+]4<-[cH](c2c1CNCc1ccco1)[cH]->43 0.000

#24 [O-]c1c2CNCc3oc[cH]4->[Ru+2](<-[cH]1cc1ccccc21)<-[cH]34 0.000

#24 [O-]c1cc[c]23->[Ru+2]<-[c]2(cccc3)c1CNCc1ccco1 0.000

#25 [O-]c1ccc2cc[cH]3->[Ru+2]4<-[cH]5coc(CNCc1c2c3)[cH]->45 0.000

#25 [O-]c1ccc2ccccc2c1CNCc1ccc[o]1->[Ru+2] 0.000

#26 [O-]c1ccc2ccccc2c1CNCc1oc[cH]2->[Ru+2](<-[cH]3ccccc3)<-[cH]12 0.000

#26 [O-]c1ccc2c(c1CNCc1ccco1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#27 [O-]c1ccc2c[cH]3->[Ru+2]4<-[cH]5ccoc5CNCc1c2c[cH]->43 0.000

#27 [O-]c1ccc2ccccc2c1CNCc1oc[cH]2->[Ru+2]<-[cH]12 0.000

#28 [O-]c1ccc2ccccc2c1CNCc1occ[cH]1->[Ru+2] 0.000

#28 [O-]c1c(CNCc2ccco2)c2c[cH]3->[Ru+2]4<-[cH]1[cH]->4c2cc3 0.000

#29 [O-]c1c(CNCc2ccco2)c2c3ccc[cH]2->[Ru+2]2<-[cH]1[cH]->23 0.000

#30 [O-]c1c(CNCc2ccco2)c2c3cc[cH]4->[Ru+2](<-[cH]1c3)<-[cH]24 0.000

#31 [O-]c1c(CNCc2ccco2)c2cc[cH]3->[Ru+2]4<-[cH]1cc2[cH]->43 0.000

#32 [O-]c1c[cH]2->[Ru+2]3<-[cH]4ccc2c(c1CNCc1ccco1)[cH]->34 0.000

#33 [O-]c1c(CNCc2ccco2)c2cc[cH]3->[Ru+2]4<-[cH]1[cH]->4c2c3 0.000

#34 [O-]c1ccc2ccc[cH](->[Ru+2])c2c1CNCc1ccco1 0.000

#35 [O-]c1ccc2c(ccc[cH]2->[Ru+2])c1CNCc1ccco1 0.000

#36 [O-]c1c[cH]2->[Ru+2]3<-[cH]4cc(c1CNCc1ccco1)c2c[cH]->34 0.000

#37 [O-]c1c(CNCc2ccco2)c2c[cH]3->[Ru+2]4<-[cH]1cc2c[cH]->43 0.000

#38 [O-]c1c2CNCc3c[cH](->[Ru+2]4<-[cH]1[cH]->4c1ccccc21)co3 0.000

#39 [O-]c1ccc2c3ccc[cH]2->[Ru+2]2<-[cH]4coc(CNCc13)[cH]->24 0.000

#40 [O-]c1ccc2cc[cH](->[Ru+2])cc2c1CNCc1ccco1 0.000

#41 [O-]c1c[cH](->[Ru+2])c2ccccc2c1CNCc1ccco1 0.000

#42 [O-]c1ccc2ccc[cH]3->[Ru+2]4<-[cH]5coc(CNCc1c23)[cH]->45 0.000

#43 [O-]c1ccc2c3cc[cH]4->[Ru+2](<-[cH]5coc(CNCc13)c5)<-[cH]24 0.000

#44 [O-]c1ccc2cc[cH]3->[Ru+2]4<-[cH]5coc(CNCc1c2[cH]->43)c5 0.000

#45 [O-]c1c[cH]2->[Ru+2]3<-[cH]4coc(CNCc1c1ccccc12)[cH]->34 0.000

#46 [O-]c1c2CNCc3occ[cH]3->[Ru+2]3<-[cH]1[cH]->3c1ccccc21 0.000

#47 [O-]c1c2CNCc3oc[cH]4->[Ru+2](<-[cH]1cc1ccccc21)<-[cH]34 0.000

#48 [O-]c1ccc2cc[cH]3->[Ru+2]4<-[cH]5coc(CNCc1c2c3)[cH]->45 0.000

#49 [O-]c1ccc2c3cc[cH]4->[Ru+2](<-[cH]5ccoc5CNCc13)<-[cH]24 0.000

#50 [O-]c1ccc2cc[cH]3->[Ru+2]4<-[cH]5ccoc5CNCc1c2[cH]->43 0.000

#51 [O-]c1ccc2c[cH]3->[Ru+2]4<-[cH]5coc(CNCc1c2c[cH]->43)c5 0.000

#52 [O-]c1ccc2c[cH](->[Ru+2])ccc2c1CNCc1ccco1 0.000

#53 [O-]c1ccc2c[cH]3->[Ru+2]4<-[cH]5coc(CNCc1c2cc3)[cH]->45 0.000

#54 [O-]c1ccc2c[cH]3->[Ru+2]4<-[cH]5ccoc5CNCc1c2c[cH]->43 0.000

#55 [O-]c1c(CNCc2ccco2)c2ccccc2c[cH]1->[Ru+2] 0.000

#56 [O-]c1ccc2ccccc2c1CNCc1c[cH](->[Ru+2])co1 0.000

#57 [O-]c1ccc2ccccc2c1CNCc1occ[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 306 candidates

Pred: {"O": 2}