Compare #728 — BiometalDB

{"N": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: C:6(eta)

#2 C1=C[C]23[C]4(C=C1/C=N\Nc1nc5ccccc5s1)[CH]1[c]56->[Ru+]142<-[c]53cccc6 0.002

#3 C1=C[C]23[CH]4[c]56->[Ru+]427<-[c]5(ccc(/C=N\Nc2nc4ccccc4s2)c6)[C]37C=C1 0.001

#4 C(=N/Nc1nc2ccccc2s1)/c1ccc2c(c1)Cc1cc[cH]3->[Ru+2]<-[cH]3c1-2 0.000

#5 C(=N/Nc1nc2ccccc2s1)/c1ccc2c(c1)Cc1c[cH]3->[Ru+]4<-[cH](c1-2)[cH]->43 0.000

#6 C(=N/Nc1nc2c(s1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41)/c1ccc2c(c1)Cc1ccccc1-2 0.000

#7 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(/C=N\Nc4nc5ccccc5s4)cc4c([cH]->23)-c2ccccc2C... 0.000

#8 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c3Cc3cc(/C=N\Nc5nc6ccccc6s5)ccc3-4)<-[cH]... 0.000

#9 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3c(/C=N\Nc4nc5ccccc5s4)ccc4c3Cc3ccccc3-4)<-[cH]... 0.000

#10 C1=N\Nc2nc3c[cH](->[Ru+2]4<-[cH]5c/1cc1c([cH]->45)-c4ccccc4C1)ccc3s2 0.000

#11 C1=N\Nc2nc3cc[cH](->[Ru+2]4<-[cH]5c/1cc1c([cH]->45)-c4ccccc4C1)cc3s2 0.000

#12 C(=N/Nc1nc2ccccc2s1)/c1ccc2c3[cH]1->[Ru+2]1<-[cH]4ccc-2c([cH]->14)C3 0.000

#13 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4sc(N/N=C\c5ccc6c(c5)Cc5ccccc5-6)nc4[cH]->2... 0.000

#14 C(=N/Nc1nc2ccccc2s1)/c1cc2c3[cH](->[Ru+2]4<-[cH]5ccc-3c([cH]->45)C2)c1 0.000

#15 C1=N\Nc2nc3cc[cH]4->[Ru+2](<-[cH]5cccc6c5Cc5cc/1ccc5-6)<-[cH]4c3s2 0.000

#16 C1=N\Nc2nc3cc[cH]4->[Ru+2](<-[cH]5cccc6c5-c5ccc/1cc5C6)<-[cH]4c3s2 0.000

#17 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c([cH]->12)Cc1cc(/C=N\Nc2nc4ccccc4s2)ccc1... 0.000

#18 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c([cH]->12)-c1ccc(/C=N\Nc2nc4ccccc4s2)cc1... 0.000

#19 C(=N/Nc1nc2ccccc2s1)/c1ccc2c3[cH]1->[Ru+2]1<-[cH]4ccc(c-2[cH]->14)C3 0.000

#20 C1=N\Nc2nc3c(cc[cH]4->[Ru+2](<-[cH]5cc/1cc1c5-c5ccccc5C1)<-[cH]34)s2 0.000

#21 C1=N\Nc2nc3ccc[cH](->[Ru+2]4<-[cH]5ccc6c([cH]->45)Cc4cc/1ccc4-6)c3s2 0.000

#22 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(c3)Cc3cc(/C=N\Nc5nc6ccccc6s5)ccc3-4)<-[c... 0.000

#23 C1=N\Nc2nc3cc[cH](->[Ru+2]4<-[cH]5ccc6c([cH]->45)Cc4cc/1ccc4-6)cc3s2 0.000

#24 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3sc(N/N=C\c4ccc5c(c4)Cc4ccccc4-5)nc3[cH]->... 0.000

#25 C1=N\Nc2nc3cc[cH]4->[Ru+2](<-[cH]5c/1ccc1c5Cc5ccccc5-1)<-[cH]4c3s2 0.000

#26 [Ru+2]<-[cH]1cc(/C=N\Nc2nc3ccccc3s2)cc2c1-c1ccccc1C2 0.000

#27 C1=N\Nc2nc3c[cH]4->[Ru+2](<-[cH]5c/1ccc1c5Cc5ccccc5-1)<-[cH]4cc3s2 0.000

#28 C1=N\Nc2nc3cc[cH]4->[Ru+2](<-[cH]5ccc6c(c5)Cc5cc/1ccc5-6)<-[cH]4c3s2 0.000

#29 [Ru+2]<-[cH]1cccc2sc(N/N=C\c3ccc4c(c3)Cc3ccccc3-4)nc21 0.000

#30 [Ru+2]<-[cH]1ccc2c(c1)Cc1cc(/C=N\Nc3nc4ccccc4s3)ccc1-2 0.000

#31 C1=N\Nc2nc3c[cH]4->[Ru+2](<-[cH]5ccc6c(c5)Cc5cc/1ccc5-6)<-[cH]4cc3s2 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 4}