Compare #308 — BiometalDB

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

Ground Truth

0.250

Single-lig

0.000

Sequential

-0.250

Δ Sequential

Single-ligand (v1) — 312 candidates

Pred: {"N": 2}

#2 O=C1c2cccc[n]2->[Ru+2]<-[N]1=P(c1ccccc1)(c1ccccc1)c1ccccc1 0.772

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.350

#2 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](C(=O)c1cc... 0.150

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.057

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.110

#3 CC(C)[c]12->[Ru+2]34567(<-[O]=C(N=P(c8ccccc8)(c8ccccc8)c8ccccc8)c8cccc[n]->38)<-... 0.100

#4 [Ru+2]<-[O]=C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccn1 0.000

#4 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#4 CC(C)[c]12->[Ru+]345678(<-[cH]9cnc(C(=O)N=P(c%10ccccc%10)(c%10ccccc%10)c%10ccccc... 0.030

#5 O=C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1c[cH]2->[Ru+2]<-[cH]2cn1 0.000

#5 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#5 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc[c]->... 0.000

#6 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1ccccc1C(=O)N=P(c1ccccc1)(c1ccccc1)c1cc... 0.000

#6 CC(C)[c]12->[Ru+2]3456(<-[O]=C(N=P(c7ccccc7)(c7ccccc7)c7ccccc7)c7ccccn7)<-[cH]([... 0.000

#7 O=C(N=P(c1ccccc1)(c1ccccc1)c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32)c1ccccn1 0.000

#7 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1ccccc1C(=O... 0.000

#8 O=C1N=P(c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]23)<-[n]2ccccc21 0.000

#8 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](C(=O)c1ccc... 0.000

#9 O=C(N=P(c1ccccc1)(c1ccccc1)c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42)c1ccccn1 0.000

#9 CC(C)[c]12->[Ru+]345678(<-[cH]9ccc(P(=NC(=O)c%10ccccn%10)(c%10ccccc%10)c%10ccccc... 0.000

#10 O=C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C1=C[CH]2[Ru+2][CH]2C=N1 0.000

#10 CC(C)[c]12->[Ru+]345678(<-[cH]9cc(P(=NC(=O)c%10ccccn%10)(c%10ccccc%10)c%10ccccc%... 0.000

#11 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccnc(C(=O)N=P(c4ccccc4)(c4ccccc4)c4ccccc4)[cH]... 0.000

#11 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccnc7C(=O)N=P(c7ccccc7)(c7ccccc7)c7ccccc7)<-[cH](... 0.000

#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccnc(C(=O)N=P(c3ccccc3)(c3ccccc3)c3ccccc3)[cH... 0.000

#12 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccnc(C(=O)N=P(c9ccccc9)(c9ccccc9)c9ccccc9)[cH]->3... 0.000

#13 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc(P(=NC(=O)c4ccccn4)(c4ccccc4)c4ccccc4)c3)<... 0.000

#13 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(P(=NC(=O)c%10cccc[n]->3%10)(c3ccccc3)c3ccccc... 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccnc3C(=O)N=P(c3ccccc3)(c3ccccc3)c3ccccc3)<-[... 0.000

#14 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc(P(=NC(=O)c%10cccc[n]->3%10)(c3ccccc3)c3cccc... 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cccc(P(=NC(=O)c4ccccn4)(c4ccccc4)c4ccccc4)[cH]... 0.000

#15 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc(P(=NC(=O)c8ccccn8)(c8ccccc8)c8ccccc8)c7)<-[cH... 0.000

#16 O=C(N=P(c1ccccc1)(c1ccccc1)c1ccc[cH](->[Ru+2])c1)c1ccccn1 0.000

#16 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccccc7P(=NC(=O)c7ccccn7)(c7ccccc7)c7ccccc7)<-[cH](... 0.000

#17 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc(P(=NC(=O)c3ccccn3)(c3ccccc3)c3ccccc3)c[cH... 0.000

#17 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccccc9P(=NC(=O)c9ncc[cH]->3[cH]->49)(c3ccccc3)c3... 0.000

#18 O=C(N=P(c1ccccc1)(c1ccccc1)c1cccc[cH]1->[Ru+2])c1ccccn1 0.000

#18 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc(P(=NC(=O)c8ccccn8)(c8ccccc8)c8ccccc8)cc7)<-[cH... 0.000

#19 O=C(N=P1(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3cccc1[cH]->23)c1ccccn1 0.000

#19 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc(P(=NC(=O)c%10ncc[cH]->3[cH]->4%10)(c3ccccc3... 0.000

#20 O=C(N=P1(c2ccccc2)C2=C[CH]3[CH](C=C2)[Ru+2]32[CH]3C=CC=C1[CH]32)c1ccccn1 0.000

#20 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc(P(=NC(=O)c9ccccn9)(c9ccccc9)c9ccccc9)c[cH]->3... 0.000

#21 O=C1N=P(c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cccnc41)<-[cH]3c2 0.000

#21 CC(C)[c]12->[Ru+2]34567(<-[cH]8cccc(P(=NC(=O)c9ccccn9)(c9ccccc9)c9ccccc9)[cH]->3... 0.000

#22 O=C(N=P1(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4ccc1c[cH]->34)c2)c1ccccn1 0.000

#22 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(P(=NC(=O)c%10ncc[cH]->3[cH]->4%10)(c3ccccc3)... 0.000

#23 O=C1N=P(c2ccccc2)(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4ccnc1[cH]->34)cc2 0.000

#23 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10cc(P(=NC(=O)c%11ccccn%11)(c%11ccccc%11)c%11cc... 0.000

#24 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc(C(=O)N=P(c3ccccc3)(c3ccccc3)c3ccccc3)c[cH... 0.000

#24 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccnc9C(=O)N=P(c9ccccc9)(c9ccccc9)c9ccc[cH]->3[c... 0.000

#25 O=C1N=P(c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cccnc41)<-[cH]23 0.000

#25 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=C(P(=N... 0.000

#26 O=C(N=P1(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4ccc1c[cH]->34)cc2)c1ccccn1 0.000

#26 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccnc9C(=O)N=P(c9ccccc9)(c9ccccc9)c9cc[cH]->3[cH... 0.000

#27 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc(C(=O)N=P(c4ccccc4)(c4ccccc4)c4ccccc4)c3)<... 0.000

#27 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC=C([... 0.000

#28 O=C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc[cH](->[Ru+2])cn1 0.000

#28 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC=C(P(=... 0.000

#29 O=C1N=P(c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccc1nc4)<-[cH]3c2 0.000

#29 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC(P(=NC... 0.000

#30 O=C1N=P(c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccnc1c4)<-[cH]23 0.000

#30 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc(C(=O)N=P(c9ccccc9)(c9ccccc9)c9ccccc9)c[cH]->3... 0.000

#31 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccccc9P(=NC(=O)c9ccccn9)(c9ccccc9)c9ccc[cH]->3[c... 0.000

#32 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc(C(=O)N=P(c8ccccc8)(c8ccccc8)c8ccccc8)nc7)<-[cH... 0.000

#33 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc(C(=O)N=P(c8ccccc8)(c8ccccc8)c8ccccc8)c7)<-[cH... 0.000

#34 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccccc9P(=NC(=O)c9ccccn9)(c9ccccc9)c9cc[cH]->3[cH... 0.000

#35 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC(=C[... 0.000

#36 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc(P(=NC(=O)c%10ccccn%10)(c%10ccccc%10)c%10ccc... 0.000

#37 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc(P(=NC(=O)c%10ccccn%10)(c%10ccccc%10)c%10cc[... 0.000

#38 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(P(=NC(=O)c%10ccccn%10)(c%10ccccc%10)c%10ccc[... 0.000

#39 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(P(=NC(=O)c%10ccccn%10)(c%10ccccc%10)c%10cc[c... 0.000

#40 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccccc9P(=NC(=O)c9c[cH]->3[cH]->4cn9)(c3ccccc3)c3... 0.000

#41 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc(P(=NC(=O)c%10c[cH]->3[cH]->4cn%10)(c3ccccc3... 0.000

#42 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC(=C[... 0.000

#43 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(P(=NC(=O)c%10c[cH]->3[cH]->4cn%10)(c3ccccc3)... 0.000

#44 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=NC(C(=O)... 0.000

#45 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(C(=O)N=P(c%10ccccc%10)(c%10ccccc%10)c%10ccc[... 0.000

#46 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc(C(=O)N=P(c%10ccccc%10)(c%10ccccc%10)c%10ccc... 0.000

#47 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(C(=O)N=P(c%10ccccc%10)(c%10ccccc%10)c%10cc[c... 0.000

#48 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc(C(=O)N=P(c%10ccccc%10)(c%10ccccc%10)c%10cc[... 0.000

Sequential multi-lig (v2) — 312 candidates