Complex #156 D-MPNN — BiometalDB

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

100

Candidates

{"N": 8}

Ground Truth

{"N": 2}

Top-1 Prediction

0.890

Match Score

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

#1 TOP-1 0.89 ± 0.13

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]<-[n]5cccc(c2[nH]1)c5c34

#1 TOP-1 0.12 ± 0.26

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[n]6ccccc6-c6cccc[n]->56)<-[n]5cccc(c2[nH]1)c5c34

#1 TOP-1 0.19 ± 0.42

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[n]7ccccc7-c7cccc[n]->57)(<-[n]5ccccc5-c5cccc[n]->65)<-[n]5cccc...

#2 0.06 ± 0.06

Oc1ccccc1-c1[nH]c2c3ccc[n]4->[Ru+2]5<-[n]6cccc(c6c34)c2[n]->51

#2 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+]56(<-[cH]7cnc(-c8ccccn8)[cH]->5[cH]->67)<-[n]5cccc(c2[nH]1)c5c34

#2 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+]567(<-[cH]8cnc(-c9ccccn9)[cH]->5[cH]->68)(<-[n]5ccccc5-c5cccc[n]->75)...

#3 0.04 ± 0.04

Oc1ccccc1-c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2])c2[nH]1

#3 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccnc(-c8cccc[n]->58)[cH]->67)<-[n]5cccc(c2[nH]1)c5c34

#3 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[n]7ccccc7-c7cccc[n]->57)(<-[n]5cccc(c2[nH]1)c5c34)[CH]1C=NC(c2...

#4 0.02 ± 0.02

Oc1ccccc1-c1[nH]c2c3ccc[n]4->[Ru+2]<-[n]1c2c1cccnc1c34

#4 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[n]6cccc(c2[nH]1)c6c34)[CH]1C=NC(c2ccccn2)=C[CH]15

#4 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccnc(-c9cccc[n]->59)[cH]->68)(<-[n]5ccccc5-c5cccc[n]->75)...

#5 0.02 ± 0.02

Oc1ccccc1-c1[nH]c2c3cccnc3c3c4ccc[n]3->[Ru+2]<-[n]1c42

#5 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2](<-[n]5ccccc5-c5ccccn5)<-[n]5cccc(c2[nH]1)c5c34

#5 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[n]6ccccc6-c6ccccn6)(<-[n]6ccccc6-c6cccc[n]->56)<-[n]5cccc(c2[nH...

#6 0.01 ± 0.01

Oc1ccccc1-c1nc2c3ccc[n](->[Ru+2])c3c3ncccc3c2[nH]1

#6 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cnc(-c8cccc[n]->58)c[cH]->67)<-[n]5cccc(c2[nH]1)c5c34

#6 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8cnc(-c9cccc[n]->59)c[cH]->68)(<-[n]5ccccc5-c5cccc[n]->75)...

#7 0.01 ± 0.01

Oc1ccccc1-c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2]

#7 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6ccnc(-c7ccccn7)[cH]->56)<-[n]5cccc(c2[nH]1)c5c34

#7 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccnc(-c8ccccn8)[cH]->57)(<-[n]5ccccc5-c5cccc[n]->65)<-[n]5...

#8 0.00 ± 0.00

Oc1ccccc1-c1nc2c([nH]1)c1c(c3ncccc32)N=C[CH]2[Ru+2][CH]12

#8 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6cnc(-c7ccccn7)c[cH]->56)<-[n]5cccc(c2[nH]1)c5c34

#8 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cnc(-c8ccccn8)c[cH]->57)(<-[n]5ccccc5-c5cccc[n]->65)<-[n]5...

#9 0.00 ± 0.00

Oc1ccccc1-c1nc2c3c(c4ncccc4c2[nH]1)N=C[CH]1[Ru+2][CH]31

#9 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cccnc7-c7ncc[cH]->5[cH]->67)<-[n]5cccc(c2[nH]1)c5c34

#9 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8cccnc8-c8ncc[cH]->5[cH]->68)(<-[n]5ccccc5-c5cccc[n]->75)<...

#10 0.00 ± 0.00

[Ru+2]<-[OH]c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1

#10 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2](<-[cH]5ccc(-c6ccccn6)nc5)<-[n]5cccc(c2[nH]1)c5c34

#10 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6cccnc6-c6ccccn6)(<-[n]6ccccc6-c6cccc[n]->56)<-[n]5cccc(c2[n...

#11 0.00 ± 0.00

Oc1c2-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH](cc2)[cH]->51)c4[nH]3

#11 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cccnc7-c7c[cH]->5[cH]->6cn7)<-[n]5cccc(c2[nH]1)c5c34

#11 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8cccnc8-c8c[cH]->5[cH]->6cn8)(<-[n]5ccccc5-c5cccc[n]->75)<...

#12 0.00 ± 0.00

Oc1ccccc1-c1nc2c([nH]1)c1ccc[n]3->[Ru+2]4<-[cH]5cnc(c2[cH]->45)c13

#12 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2](<-[cH]5cccnc5-c5ccccn5)<-[n]5cccc(c2[nH]1)c5c34

#12 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccc(-c9ncc[cH]->5[cH]->69)nc8)(<-[n]5ccccc5-c5cccc[n]->75...

#13 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5<-[cH]6cnc(c(c2[nH]1)[cH]->56)c34

#13 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2](<-[cH]5ccnc(-c6ccccn6)c5)<-[n]5cccc(c2[nH]1)c5c34

#13 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccc(-c9c[cH]->5[cH]->6cn9)nc8)(<-[n]5ccccc5-c5cccc[n]->75...

#14 0.00 ± 0.00

Oc1c[cH]2->[Ru+2]3<-[cH]2cc1-c1nc2c4cccnc4c4c(ccc[n]->34)c2[nH]1

#14 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccc(-c8ncc[cH]->5[cH]->68)nc7)<-[n]5cccc(c2[nH]1)c5c34

#14 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccnc(-c9ncc[cH]->5[cH]->69)c8)(<-[n]5ccccc5-c5cccc[n]->75...

#15 0.00 ± 0.00

Oc1ccccc1-c1[nH]c2c3cccnc3c3nc[cH]4->[Ru+2]5<-[cH]4c3c2[n]->51

#15 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccc(-c8c[cH]->5[cH]->6cn8)nc7)<-[n]5cccc(c2[nH]1)c5c34

#15 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccnc(-c9c[cH]->5[cH]->6cn9)c8)(<-[n]5ccccc5-c5cccc[n]->75...

#16 0.00 ± 0.00

Oc1ccccc1-c1nc2c3cccnc3c3nc[cH]4->[Ru+2]<-[cH]4c3c2[nH]1

#16 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccnc(-c8ncc[cH]->5[cH]->68)c7)<-[n]5cccc(c2[nH]1)c5c34

#16 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6ccc(-c7ccccn7)nc6)(<-[n]6ccccc6-c6cccc[n]->56)<-[n]5cccc(c2...

#17 0.00 ± 0.00

Oc1ccccc1-c1[nH]c2c3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n]1c2c1cccnc14

#17 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccnc(-c8c[cH]->5[cH]->6cn8)c7)<-[n]5cccc(c2[nH]1)c5c34

#17 0.00 ± 0.00

Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6ccnc(-c7ccccn7)c6)(<-[n]6ccccc6-c6cccc[n]->56)<-[n]5cccc(c2...

#18 0.00 ± 0.00

Oc1c2-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3<-[cH](cc2)[cH]->31

#19 0.00 ± 0.00

Oc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc[cH]2->[Ru+2]<-[cH]12

#20 0.00 ± 0.00

Oc1c2-c3nc4c5ccc[n](->[Ru+2]6<-[cH](cc2)[cH]->61)c5c1ncccc1c4[nH]3

#21 0.00 ± 0.00

Oc1cc[cH]2->[Ru+2]3<-[cH]2c1-c1[nH]c2c4cccnc4c4ncccc4c2[n]->31

#22 0.00 ± 0.00

Oc1cc[cH]2->[Ru+2]3<-[cH]2c1-c1nc2c4cccnc4c4c(ccc[n]->34)c2[nH]1

#23 0.00 ± 0.00

OC1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)[CH]2[Ru+2][CH]2C=C1

#24 0.00 ± 0.00

OC1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)C=C[CH]2[Ru+2][CH]12

#25 0.00 ± 0.00

Oc1ccccc1-c1nc2c([nH]1)c1cccnc1c1nc[cH]3->[Ru+2]<-[cH]3c12

#26 0.00 ± 0.00

Oc1c[cH]2->[Ru+2]3<-[cH]2cc1-c1[nH]c2c4cccnc4c4ncccc4c2[n]->31

#27 0.00 ± 0.00

Oc1c[cH]2->[Ru+2]3<-[cH]2cc1-c1nc2c4ccc[n]->3c4c3ncccc3c2[nH]1

#28 0.00 ± 0.00

Oc1c[cH]2->[Ru+2]<-[cH]2cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1

#29 0.00 ± 0.00

Oc1cc[cH]2->[Ru+2]<-[cH]2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1

#30 0.00 ± 0.00

Oc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c[cH]2->[Ru+]3<-[cH]1[cH]->32

#31 0.00 ± 0.00

Oc1cc[cH]2->[Ru+2]3<-[cH]2c1-c1nc2c4ccc[n]->3c4c3ncccc3c2[nH]1

#32 0.00 ± 0.00

Oc1c[cH]2->[Ru+]3<-[cH](c1-c1nc4c5cccnc5c5ncccc5c4[nH]1)[cH]->32

#33 0.00 ± 0.00

Oc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42

#34 0.00 ± 0.00

Oc1ccccc1-c1nc2c([nH]1)c1c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c25)<-[cH]14

#35 0.00 ± 0.00

Oc1c[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c1cc2)[nH]c6c5[cH]->34

#36 0.00 ± 0.00

Oc1c2-c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH](cc2)[cH]->61)c5c4[nH]3

#37 0.00 ± 0.00

Oc1ccccc1-c1nc2c3c[cH]4->[Ru+2]5<-[cH]6cnc(c3nc4)c(c2[nH]1)[cH]->56

#38 0.00 ± 0.00

Oc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c1c2)[nH]c6c5[cH]->34

#39 0.00 ± 0.00

Oc1c2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1ccc2)<-[cH]6c5c4[nH]3

#40 0.00 ± 0.00

Oc1ccccc1-c1nc2c([nH]1)c1c3ncc[cH]1->[Ru+2]1<-[cH]4cnc3c2[cH]->14

#41 0.00 ± 0.00

OC1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243

#42 0.00 ± 0.00

Oc1c2-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH](cc2)[cH]->51)c34

#43 0.00 ± 0.00

Oc1c2-c3nc4c5cccnc5c5nc[cH](->[Ru+2]6<-[cH](cc2)[cH]->61)cc5c4[nH]3

#44 0.00 ± 0.00

Oc1ccc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c12)[nH]c6c5[cH]->34

#45 0.00 ± 0.00

Oc1c[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6nc(-c1c[cH]->32)[nH]c6c54

#46 0.00 ± 0.00

Oc1c2-c3nc4c5c[cH](->[Ru+2]6<-[cH](cc2)[cH]->61)cnc5c1ncccc1c4[nH]3

#47 0.00 ± 0.00

Oc1c[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c1cc2)nc6c5[cH]->34

#48 0.00 ± 0.00

Oc1ccccc1-c1nc2c([nH]1)c1c[cH]3->[Ru+2]4<-[cH]5cnc(c1nc3)c2[cH]->45

#49 0.00 ± 0.00

Oc1cc[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6nc(-c1[cH]->32)[nH]c6c54

#50 0.00 ± 0.00

Oc1c[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6[nH]c(-c1c[cH]->32)nc6c54

#51 0.00 ± 0.00

Oc1ccccc1-c1nc2c3c[cH](->[Ru+2])cnc3c3ncccc3c2[nH]1

#52 0.00 ± 0.00

Oc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c1c2)nc6c5[cH]->34

#53 0.00 ± 0.00

Oc1c2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]1ccc2)<-[cH]5c34

#54 0.00 ± 0.00

Oc1c[cH](->[Ru+2])ccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1

#55 0.00 ± 0.00

Oc1c[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4[nH]c(-c1c[cH]->32)nc4c1cccnc15

#56 0.00 ± 0.00

Oc1cc[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6[nH]c(-c1[cH]->32)nc6c54

#57 0.00 ± 0.00

Oc1ccccc1-c1nc2c3cccnc3c3nc[cH](->[Ru+2])cc3c2[nH]1

#58 0.00 ± 0.00

Oc1c[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4nc(-c1c[cH]->32)[nH]c4c1cccnc15

#59 0.00 ± 0.00

Oc1ccc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c12)nc6c5[cH]->34

#60 0.00 ± 0.00

Oc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4[nH]c(-c1[cH]->32)nc4c1cccnc15

#61 0.00 ± 0.00

Oc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4nc(-c1[cH]->32)[nH]c4c1cccnc15

#62 0.00 ± 0.00

Oc1ccccc1-c1nc2c3cccnc3c3ncc[cH](->[Ru+2])c3c2[nH]1

#63 0.00 ± 0.00

Oc1cc[cH](->[Ru+2])cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1

#64 0.00 ± 0.00

Oc1ccccc1-c1nc2c([nH]1)c1cccnc1c1ncc[cH](->[Ru+2])c12

#65 0.00 ± 0.00

Oc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc[cH]1->[Ru+2]

#66 0.00 ± 0.00

Oc1ccc[cH](->[Ru+2])c1-c1nc2c3cccnc3c3ncccc3c2[nH]1

Complex #156 — Ru(2) [Δ-Ru1]