Complex #99 D-MPNN — BiometalDB

rdmetallics.net (363)Sequential multi-lig (7058)Single-ligand (939)

Candidates

{"O": 1, "N": 2}

Ground Truth

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

Top-1 Prediction

0.890

Match Score

⬇ MOL (coordinated) Raw MOL 🔬 3D Viewer Complex detail

#1 TOP-1 0.89 ± 0.23

Clc1ccc(C2=N/[N](=C\c3c4ccccc4cc4ccccc34)->[Ru+][O]2)cc1

#1 TOP-1 0.65 ± 0.39

Clc1ccc(C2=N/[N](=C\c3c4ccccc4cc4ccccc34)->[Ru+]345([O]2)[CH]2C=C[CH]3[CH]4[CH]25)cc1

#2 0.13 ± 0.29

Clc1ccc(/C(=N/N=C\c2c3ccccc3cc3ccccc23)[O][Ru+])cc1

#2 0.39 ± 0.37

Clc1ccc(C2=N/[N](=C\c3c4ccccc4cc4ccccc34)->[Ru+]3([O]2)[CH]2C=CC=C[CH]23)cc1

#3 0.01 ± 0.01

Clc1ccc(C2[O][Ru+]<-[N]=2/N=C\c2c3ccccc3cc3ccccc23)cc1

#3 0.29 ± 0.43

Clc1ccc(C2=N/[N](=C\c3c4ccccc4cc4ccccc34)->[Ru+]3([O]2)<-[cH]2cccc[cH]->32)cc1

#4 0.00 ± 0.00

[O-]/C(c1ccc(Cl)cc1)=[N]1->[Ru+2]<-[N]/1=C/c1c2ccccc2cc2ccccc12

#4 0.28 ± 0.43

Clc1ccc(C2=N/[N](=C\c3c4ccccc4cc4ccccc34)->[Ru+]34567([O]2)<-[cH]2[cH]->3[cH]->4[cH]->5[cH]->6[cH]->...

#5 0.00 ± 0.00

[O-]/C(=N\[N](->[Ru+2])=C/c1c2ccccc2cc2ccccc12)c1ccc(Cl)cc1

#5 0.17 ± 0.29

Clc1ccc(C2=N/[N](=C\c3c4ccccc4cc4ccccc34)->[Ru+]345([O]2)<-[cH]2cc[cH]->3[cH]->4[cH]->52)cc1

#6 0.00 ± 0.00

Clc1ccc(/C(=N/N=C\c2c3ccccc3cc3ccccc23)[O-]->[Ru+2])cc1

#6 0.11 ± 0.24

Clc1ccc(C2=N/[N](=C\c3c4ccccc4cc4ccccc34)->[Ru+]([O]2)<-[cH]2ccccc2)cc1

#7 0.00 ± 0.00

[O-]/C(c1ccc(Cl)cc1)=[N](->[Ru+2])\N=C/c1c2ccccc2cc2ccccc12

#7 0.00 ± 0.00

Clc1ccc(C2=N/[N](=C\c3c4ccccc4cc4ccccc34)->[Ru]34([O]2)<-[cH]2ccc[cH]->3[cH]->42)cc1

#8 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2c(cc3ccccc13)[CH]1[Ru+2][CH]1C=C2)c1ccc(Cl)cc1

#9 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2c(cc3ccccc13)C=C[CH]1[Ru+2][CH]21)c1ccc(Cl)cc1

#10 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2c[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->5[c]->612)[cH]->73)c1ccc(Cl)cc1

#11 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2c(cc3ccccc13)=C[CH]1[Ru+2][CH]1C=2)c1ccc(Cl)cc1

#12 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2c(cc3ccccc13)[CH]1[CH]3[CH]4[CH]2[Ru+2]134)c1ccc(Cl)cc1

#13 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2c3cc4c1C=C[CH]1[CH]4[Ru+2]14[CH](C=C2)[CH]34)c1ccc(Cl)cc1

#14 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2c3cc4c1[CH]1[CH](C=C4)[Ru+2]14[CH](C=C2)[CH]34)c1ccc(Cl)cc1

#15 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2c3cc4c1[CH]1[CH](C=C4)[Ru+2]14[CH](C=C3)[CH]24)c1ccc(Cl)cc1

#16 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2cc2cc[cH]3->[Ru+2]<-[cH]3c12)c1ccc(Cl)cc1

#17 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2cc2c1cc[cH]1->[Ru+2]<-[cH]21)c1ccc(Cl)cc1

#18 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2cc2c1c[cH]1->[Ru+]3<-[cH]2[cH]->31)c1ccc(Cl)cc1

#19 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2cc2c[cH]3->[Ru+]4<-[cH](c12)[cH]->43)c1ccc(Cl)cc1

#20 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2cc2c[cH]3->[Ru+2]<-[cH]3cc12)c1ccc(Cl)cc1

#21 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1ccc(Cl)[cH]2->[Ru+2]<-[cH]12

#22 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2cc2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41)c1ccc(Cl)cc1

#23 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2[cH](->[Ru+2])c2ccccc12)c1ccc(Cl)cc1

#24 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2c[c]23->[Ru+2]<-[c]12cccc3)c1ccc(Cl)cc1

#25 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2cc2c[cH](->[Ru+2])ccc12)c1ccc(Cl)cc1

#26 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2cc2ccc[cH](->[Ru+2])c12)c1ccc(Cl)cc1

#27 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2cc2cc[cH](->[Ru+2])cc12)c1ccc(Cl)cc1

#28 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2cc2c1ccc[cH]2->[Ru+2])c1ccc(Cl)cc1

#29 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2[cH]2->[Ru+2]3<-[cH]4ccc2c1[cH]->34)c1ccc(Cl)cc1

#30 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2c3ccc[cH]2->[Ru+2]2<-[cH]4ccc(c3)c1[cH]->24)c1ccc(Cl)cc1

#31 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1ccc(Cl)[cH](->[Ru+2])c1

#32 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccc[cH]3->[Ru+2]4<-[cH]5ccc(cc23)c1[cH]->45)c1ccc(Cl)cc1

#33 0.00 ± 0.00

[O-]/C1=N\N=C/c2c3ccccc3[cH](->[Ru+2]3<-[cH]4c(Cl)ccc1[cH]->34)c1ccccc21

#34 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccc[cH]3->[Ru+2]4<-[cH]5ccc1c(cc23)[cH]->45)c1ccc(Cl)cc1

#35 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2[cH]2->[Ru+2]3<-[cH]4cc1c2c[cH]->34)c1ccc(Cl)cc1

#36 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2cc[cH]3->[Ru+2]4<-[cH]5cccc(cc2[cH]->43)c15)c1ccc(Cl)cc1

#37 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2ccccc2cc2ccccc12)c1ccc(Cl)c[cH]1->[Ru+2]

#38 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2c[cH]3->[Ru+2]4<-[cH]5ccc(cc2cc3)c1[cH]->45)c1ccc(Cl)cc1

#39 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2cc[cH]3->[Ru+2]4<-[cH]5ccc(cc2c3)c1[cH]->45)c1ccc(Cl)cc1

#40 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2c[cH]3->[Ru+2]4<-[cH]5ccc1c(cc2cc3)[cH]->45)c1ccc(Cl)cc1

#41 0.00 ± 0.00

[O-]/C1=N\N=C/c2c3ccccc3cc3c2cc[cH]2->[Ru+2](<-[cH]4cc1ccc4Cl)<-[cH]32

#42 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2cc[cH]3->[Ru+2]4<-[cH]5ccc1c(cc2c3)[cH]->45)c1ccc(Cl)cc1

#43 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2c[cH]3->[Ru+2]4<-[cH]5cccc1c5cc2c[cH]->43)c1ccc(Cl)cc1

#44 0.00 ± 0.00

[O-]/C1=N\N=C/c2c3ccccc3cc3cc[cH]4->[Ru+2](<-[cH]5cc1ccc5Cl)<-[cH]4c23

#45 0.00 ± 0.00

[O-]/C1=N\N=C/c2c3ccccc3cc3ccc[cH](->[Ru+2]4<-[cH]5c(Cl)ccc1[cH]->45)c23

#46 0.00 ± 0.00

[O-]/C1=N\N=C/c2c3ccccc3cc3c2ccc[cH]3->[Ru+2]2<-[cH]3c(Cl)ccc1[cH]->23

#47 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2c[cH]3->[Ru+2]4<-[cH]5cccc(cc2c[cH]->43)c15)c1ccc(Cl)cc1

#48 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2c[cH]3->[Ru+2]4<-[cH]5cc(cc2cc3)c1c[cH]->45)c1ccc(Cl)cc1

#49 0.00 ± 0.00

[O-]/C1=N\N=C/c2c3ccccc3cc3c[cH]4->[Ru+2](<-[cH]5cc1ccc5Cl)<-[cH]4cc23

#50 0.00 ± 0.00

[O-]/C(=N\N=C/c1c2cc[cH]3->[Ru+2]4<-[cH]5cc(cc2c3)c1c[cH]->45)c1ccc(Cl)cc1

#51 0.00 ± 0.00

[O-]/C1=N\N=C/c2c3ccccc3cc3cc[cH](->[Ru+2]4<-[cH]5c(Cl)ccc1[cH]->45)cc23

#52 0.00 ± 0.00

[O-]/C1=N\N=C/c2c3ccccc3cc3c[cH](->[Ru+2]4<-[cH]5c(Cl)ccc1[cH]->45)ccc23

#53 0.00 ± 0.00

[O-]/C1=N\N=C/c2c3ccccc3cc3cc[cH]4->[Ru+2](<-[cH]5cc(Cl)ccc51)<-[cH]4c23

#54 0.00 ± 0.00

[O-]/C1=N\N=C/c2c3ccccc3cc3c2cc[cH]2->[Ru+2](<-[cH]4cc(Cl)ccc41)<-[cH]32

#55 0.00 ± 0.00

[O-]/C1=N\N=C/c2c3ccccc3cc3c[cH]4->[Ru+2](<-[cH]5cc(Cl)ccc51)<-[cH]4cc23

Complex #99 — Ru(2) [2]