Compare #246 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.857

Sequential

+0.857

Δ Sequential

Single-ligand (v1) — 443 candidates

Pred: {"N": 4}

#2 c1ccc2c(c1)[n]1->[Ru+2]34<-[n]5cccc6c5c5c(ccc[n]->35)c(c61)[n]->42 0.362

#2 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]<-[n]4cccc1c4c23 0.960

#2 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4(<-[n]5cccc6cc(... 0.310

#2 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[n]6cccc7cc... 0.360

#3 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4(<-[n]5cccc6c7n... 0.060

#3 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cccnc2c2c1ccc[n]2->[Ru+2] 0.030

#3 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4(<-[O]=C(NCCCCC... 0.160

#3 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[n]7cccc8c... 0.280

#4 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cccnc2c2c1ccc[n]2->[Ru+2]12(<-[... 0.040

#4 O=C1c2cc3ccc[n]4->[Ru+2](<-[n]5cccc2c5c34)<-[NH]1CCCCCC[P+](c1ccccc1)(c1ccccc1)c... 0.010

#4 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c(c3ncccc13)N=C[CH]1[CH]2[Ru+2]... 0.140

#4 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[n]6cccc7cc... 0.240

#5 [Ru+2]<-[n]1c2ccccc2nc2c3cccnc3c3ncccc3c21 0.004

#5 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n](->[Ru+2])c2c2ncccc12 0.010

#5 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4(<-[O]=C(NCCCCC... 0.140

#5 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4567(<-[n]8cccc9... 0.230

#6 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cccnc2c2c1ccc[n]2->[Ru+2](<-[n]... 0.001

#6 c1ccc([P+](CCCCCCNC2=[O]->[Ru+2]<-[n]3cccc4c2cc2cccnc2c43)(c2ccccc2)c2ccccc2)cc1 0.010

#6 O=C(NCCCCCC[P+](C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]2341<-[n]2cccc3cc(C(=O)NCCCCCC[P+]... 0.130

#6 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[n]7cccc8c... 0.210

#7 O=C1c2cc3cccnc3c3c2ccc[n]3->[Ru+2]<-[NH]1CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1 0.000

#7 c1ccc([P+](CCCCCCNC2=[O]->[Ru+2]<-[n]3cccc4cc2c2cccnc2c43)(c2ccccc2)c2ccccc2)cc1 0.000

#7 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cccnc2c2c1[CH]1[CH](C=N2)[Ru+2]... 0.110

#7 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[n]6cccc7cc... 0.200

#8 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n](->[Ru+2](<-[n]3cccc4cc(C... 0.000

#8 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c3nc[cH]4->[Ru+2](<-[cH]24)<-[n... 0.000

#8 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cccnc2c2c1ccc[n]2->[Ru+2]1<-[n]... 0.060

#8 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[n]6cccc7c6... 0.200

#9 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c(nc[cH]3->[Ru+2](<-[cH]23)<-[n... 0.000

#9 [Ru+2]<-[O]=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cccnc2c2ncccc12 0.000

#9 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2](<-[O]=C(NCCCCCC... 0.050

#9 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[n]6cccc7c8... 0.200

#10 O=C(c1cc2cccnc2c2ncccc12)[NH](CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)->[Ru+2]<-[... 0.000

#10 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c(c3ncccc13)N=C[CH]1[Ru+2][CH]2... 0.000

#10 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[n]6cccc7cc... 0.040

#10 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4(<-[n]5cccc6c7n... 0.180

#11 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cccnc2c2c1ccc[n]2->[Ru+2]<-[NH]... 0.000

#11 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]23)<-[n]2cccc3c1cc1c... 0.000

#11 O=C(NCCCCCC[P+]1(c2ccccc2)C2=CC=C[CH]3[CH]2[Ru+2]324(<-[n]3cccc5cc(C(=O)NCCCCCC[... 0.030

#11 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+]456(<-[cH]7cc8nc9... 0.170

#12 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n](->[Ru+2]3<-[cH]4cnc5c6nc... 0.000

#12 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4<-[cH]5cnc(c1[c... 0.000

#12 O=C(NCCCCCC[P+](C1=CC=C[CH]2[CH]1[Ru+2]21<-[n]2cccc3cc(C(=O)NCCCCCC[P+](c4ccccc4... 0.030

#12 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4(<-[n]5cccc6cc(... 0.150

#13 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH]2->[Ru+2](<-[cH]2c1)<-[n]1cccc2c3nc4c... 0.000

#13 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cccnc2c2c1[CH]1[Ru+2][CH]1C=N2 0.000

#13 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n](->[Ru+2]3<-[n]4cccc5cc(C... 0.020

#13 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[n]6cccc7cc... 0.090

#14 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n](->[Ru+2]3<-[n]4cccc5c(C(... 0.000

#14 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]3c2)<-[n]2cccc3c1cc1c... 0.000

#14 O=C(NCCCCCC[P+](C1=C[CH]2[CH](C=C1)[Ru+2]21<-[n]2cccc3cc(C(=O)NCCCCCC[P+](c4cccc... 0.010

#14 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4567(<-[n]8cccc9... 0.040

#15 O=C(c1cc2cccnc2c2ncccc12)[NH](->[Ru+2])CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1 0.000

#15 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]23)<-[n]2cccc3cc1c1c... 0.000

#15 O=C(NCCCCCC[P+]1(c2ccccc2)C2=C[CH]3[CH](C=C2)[Ru+2]324(<-[n]3cccc5cc(C(=O)NCCCCC... 0.010

#15 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7cnc8c... 0.000

#16 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4c1c1cccnc1c1ncccc14... 0.000

#16 O=C1c2cc3cccnc3c3c2ccc[n]3->[Ru+2]<-[NH]1CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1 0.000

#16 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c3nc[cH]4->[Ru+2]5(<-[cH]24)(<-... 0.000

#16 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccc8c... 0.000

#17 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c1cc54... 0.000

#17 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c(nc[cH]3->[Ru+2]<-[cH]23)c2ncc... 0.000

#17 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6cnc7c(... 0.000

#17 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6cnc7c8... 0.000

#18 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c1cc1cccnc... 0.000

#18 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]3c2)<-[n]2cccc3cc1c1c... 0.000

#18 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2]4(<-[cH]23)(<-[n]2cccc3c1cc... 0.000

#18 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7cnc8c... 0.000

#19 O=C(NCCCCCC[P+]1(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4cccc1[cH]->34)cc2)c1cc2cccnc2... 0.000

#19 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cccnc2c2nc[cH]3->[Ru+2]<-[cH]3c... 0.000

#19 O=C(NCCCCCC[P+]1(c2ccccc2)C2=C[CH]3[CH](C=C2)[Ru+2]324(<-[n]3cccc5cc(C(=O)NCCCCC... 0.000

#19 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7cnc8c... 0.000

#20 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH]2->[Ru+2](<-[cH]3ccccc3[P+](CCCCCCNC(... 0.000

#20 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccc[cH]2->[Ru+2]<-[cH]12)c1cc2cccnc2c2ncccc... 0.000

#20 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2]4(<-[cH]23)(<-[n]2cccc3cc1c... 0.000

#20 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccc8n... 0.000

#21 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1c2cccnc2c2ncccc2[cH]1->[Ru+2] 0.000

#21 O=C1c2cc3ccc[n](->[Ru+2]<-[NH]1CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c3c1ncccc2... 0.000

#21 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2]4(<-[cH]3c2)(<-[n]2cccc3c1cc... 0.000

#21 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccc8n... 0.000

#22 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccc[cH](->[Ru+2]2<-[cH]3cccc([P+](CCCCCCNC(... 0.000

#22 O=C(NCCCCCC[P+](C1=C[CH]2[Ru+2][CH]2C=C1)(c1ccccc1)c1ccccc1)c1cc2cccnc2c2ncccc12 0.000

#22 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4(<-[n]5cccc6c(C... 0.000

#22 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6ccc7nc... 0.000

#23 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH]2->[Ru+2](<-[cH]3cccc4nc5c6cccnc6c6nc... 0.000

#23 O=C(NCCCCCC[P+](C1=CC=C[CH]2[Ru+2][CH]12)(c1ccccc1)c1ccccc1)c1cc2cccnc2c2ncccc12 0.000

#23 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4(<-[n]5cccc6cc(... 0.000

#23 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4567(<-[cH]8c9nc... 0.000

#24 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c3nc5ccccc5... 0.000

#24 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH]2->[Ru+2]<-[cH]2c1)c1cc2cccnc2c2ncccc... 0.000

#24 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH]2->[Ru+]34(<-[cH]1[cH]->32)<-[n]1cccc... 0.000

#24 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7cc8nc... 0.000

#25 O=C1c2cc3c[cH](->[Ru+2]4(<-[cH]5ccccc5[P+](CCCCCC[NH]->4C(=O)c4cc5cccnc5c5ncccc4... 0.000

#25 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32)c1cc2cccnc2c... 0.000

#25 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2]4(<-[cH]3c2)(<-[n]2cccc3cc1c... 0.000

#25 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7cc8nc... 0.000

#26 O=C(c1cc2cccnc2c2ncccc12)[NH]1CCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH](->[Ru+2]<-... 0.000

#26 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32)c1cc2cccnc... 0.000

#26 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1c[cH]2->[Ru+2]345(<-[cH]1[cH]->3[cH]->42)<-... 0.000

#26 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6cc7nc8... 0.000

#27 O=C(c1cc2cccnc2c2ncccc12)[NH]1CCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH](->[Ru+2]<-... 0.000

#27 O=C(c1cc2cccnc2c2ncccc12)[NH](->[Ru+2])CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1 0.000

#27 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2](<-[n]4cccc1c4c2... 0.000

#27 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4(<-[cH]5ccnc6c7... 0.000

#28 O=C(c1cc2cccnc2c2ncccc12)[NH](CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)->[Ru+2]12<... 0.000

#28 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42)c1cc... 0.000

#28 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4(<-[cH]5cnc6c7n... 0.000

#28 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4(<-[cH]5cccc6nc... 0.000

#29 O=C(c1cc2cccnc2c2ncccc12)[NH](CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)->[Ru+2]12<... 0.000

#29 O=C(NCCCCCC[P+](C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234)(c1ccccc1)c1ccccc1)c1cc2cccnc2... 0.000

#29 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c(nc[cH]3->[Ru+2]4(<-[cH]23)<-[... 0.000

#29 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7cccc8... 0.000

#30 O=C(c1cc2cccnc2c2ncccc12)[NH]1CCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH](->[Ru+2]<-1... 0.000

#30 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c1cc4[... 0.000

#30 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1c[cH]2->[Ru+]34(<-[cH](c1)[cH]->32)<-[n]1cc... 0.000

#30 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7cccc8... 0.000

#31 O=C(c1cc2cccnc2c2ncccc12)[NH](CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)->[Ru+2]1(<... 0.000

#31 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5cc1c4[... 0.000

#31 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccc[cH]2->[Ru+2]3(<-[cH]12)<-[n]1cccc2cc(C(... 0.000

#31 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccnc8... 0.000

#32 O=C(NCCCCCC[P+]1(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3cccc1[cH]->23)c1cc2cccnc2c2... 0.000

#32 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH]2->[Ru+2]3(<-[cH]2c1)<-[n]1cccc2cc(C(... 0.000

#32 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccnc8... 0.000

#33 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1cccc[cH]1->[Ru+2])c1cc2cccnc2c2ncccc12 0.000

#33 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1cccc[cH]1->[Ru+2]1<-[n]2cccc3cc(C(=O)NCCCCC... 0.000

#33 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccnc8... 0.000

#34 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c... 0.000

#34 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6c(C(=O... 0.000

#34 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7cnc8c... 0.000

#35 O=C(NCCCCCC[P+]1(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccccc41)<-[cH]3c2)c1cc2cccnc2... 0.000

#35 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6ccnc7c... 0.000

#35 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7cnc8c... 0.000

#36 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c1cc5[c... 0.000

#36 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cccc[cH]2->[Ru+2]23(<-[cH]4cnc5c6ncccc6c1cc... 0.000

#36 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7cnc8c... 0.000

#37 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1... 0.000

#37 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6ccccc6... 0.000

#37 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4(<-[cH]5cnc6c(c... 0.000

#38 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c1cc5[cH... 0.000

#38 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6c(C(=O... 0.000

#38 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccnc8... 0.000

#39 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c3ncc[cH]2->[Ru+2]2<-[cH]4cnc3c... 0.000

#39 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2](<-[cH]4c(C(=O)N... 0.000

#39 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccc8n... 0.000

#40 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6cc1c5[c... 0.000

#40 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6ccnc7c... 0.000

#40 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccc8n... 0.000

#41 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4c1c1cccnc1c1ncccc14... 0.000

#41 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2]4(<-[cH]5ccnc6c7ncccc7c1cc6... 0.000

#41 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]456(<-[cH]7cnc8c... 0.000

#42 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6cc1c54... 0.000

#42 O=C(NCCCCCC[P+]1(c2ccccc2)c2cccc[cH]2->[Ru+2]23(<-[cH]4cccc1[cH]->24)<-[n]1cccc2... 0.000

#42 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]4(<-[cH]5ccc6nc7... 0.000

#43 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1c2c3nc[cH]4->[Ru+2](<-[cH]1c1cccnc... 0.000

#43 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2](<-[cH]4ccnc5c6n... 0.000

#44 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c1cc54... 0.000

#44 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6c(C(=O... 0.000

#45 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4c1c1cccnc1c1ncccc14)... 0.000

#45 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6ccnc7c... 0.000

#46 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c[cH]3->[Ru+2]4<-[cH]5cnc(c2nc3... 0.000

#46 O=C(NCCCCCC[P+]1(c2ccccc2)c2cc[cH]3->[Ru+2]4(<-[cH]5ccccc51)(<-[cH]3c2)<-[n]1ccc... 0.000

#47 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6cc1c54)... 0.000

#47 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c(ncc[cH]2->[Ru+2]2<-[n]3cccc4c... 0.000

#48 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6cc1c5[cH... 0.000

#48 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2]4(<-[cH]5ccnc6c7ncccc7c1cc65... 0.000

#49 O=C(NCCCCCC[P+]1(c2ccccc2)C2=CC=C[CH]3[CH]2[Ru+2]32[CH]3C=CC=C1[CH]32)c1cc2cccnc... 0.000

#49 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cccnc2c2nc[cH](->[Ru+2]3<-[n]4c... 0.000

#50 O=C(NCCCCCC[P+]1(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4cccc1[cH]->34)c2)c1cc2cccnc2... 0.000

#50 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c[cH](->[Ru+2]3<-[n]4cccc5cc(C(... 0.000

#51 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c1cc54)... 0.000

#51 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6ccnc7c... 0.000

#52 O=C(NCCCCCC[P+]1(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4ccc1c[cH]->34)c2)c1cc2cccnc2... 0.000

#52 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccc[cH](->[Ru+2]2<-[n]3cccc4cc(C(=O)NCCCCCC... 0.000

#53 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c1cc1cccnc... 0.000

#53 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH](->[Ru+2]34(<-[cH]5cnc6c7ncccc7c1cc6... 0.000

#54 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c1cc1cccnc1... 0.000

#54 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6cccc([... 0.000

#55 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cnc5c(cc1c1cccnc15)... 0.000

#55 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH](->[Ru+2]2<-[n]3cccc4cc(C(=O)NCCCCCC[... 0.000

#56 O=C(NCCCCCC[P+]1(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4cccc1[cH]->34)cc2)c1cc2cccnc2... 0.000

#56 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6cnc7c(... 0.000

#57 O=C(NCCCCCC[P+]1(c2ccccc2)C2=C[CH]3[CH](C=C2)[Ru+2]32[CH]3C=CC=C1[CH]32)c1cc2ccc... 0.000

#57 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c3nc[cH]4->[Ru+2]5(<-[cH]6cnc3c... 0.000

#58 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cnc5c(cc1c1cccnc15)c... 0.000

#58 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH](->[Ru+2]34(<-[cH]5cnc6c7ncccc7c1cc6[... 0.000

#59 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cccnc2c2nc[cH](->[Ru+2])cc12 0.000

#59 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2ccc[n]3->[Ru+2]45(<-[cH]6ccc([P... 0.000

#60 O=C(NCCCCCC[P+]1(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4ccc1c[cH]->34)cc2)c1cc2cccnc2... 0.000

#60 O=C(NCCCCCC[P+]1(c2ccccc2)c2ccc[cH](->[Ru+2]34(<-[cH]5cccc1[cH]->35)<-[n]1cccc3c... 0.000

#61 O=C(NCCCCCC[P+]1(c2ccccc2)C2=C[CH]3[CH](C=C2)[Ru+2]32[CH]3C=CC1=C[CH]32)c1cc2ccc... 0.000

#61 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2]4(<-[cH]5cnc6c(cc1c1cccnc16... 0.000

#62 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c[cH](->[Ru+2])cnc2c2ncccc12 0.000

#62 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2]4(<-[cH]5cnc6c(c5)c1cc1cccn... 0.000

#63 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccc[cH](->[Ru+2])c1)c1cc2cccnc2c2ncccc12 0.000

#63 O=C(NCCCCCC[P+]1(c2ccccc2)c2cc[cH](->[Ru+2]34(<-[cH]5cccc1[cH]->35)<-[n]1cccc3cc... 0.000

#64 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cccnc2c2ncc[cH](->[Ru+2])c12 0.000

#64 O=C(NCCCCCC[P+]1(c2ccccc2)c2ccc[cH](->[Ru+2]34(<-[cH]5ccc1c[cH]->35)<-[n]1cccc3c... 0.000

#65 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH](->[Ru+2])cc1)c1cc2cccnc2c2ncccc12 0.000

#65 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2]4(<-[cH]5cnc6c(c5)c1cc1cccnc... 0.000

#66 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1c2cccnc2c2ncccc2[cH]1->[Ru+2] 0.000

#66 O=C1NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2]4(<-[cH]5cnc6c(cc1c1cccnc16)... 0.000

#67 O=C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c(ncc[cH]2->[Ru+2])c2ncccc12 0.000

#67 O=C(NCCCCCC[P+]1(c2ccccc2)c2cc[cH](->[Ru+2]34(<-[cH]5ccc1c[cH]->35)<-[n]1cccc3cc... 0.000

Sequential multi-lig (v2) — 443 candidates

Pred: {"N": 7}