Structure checks on ord_dataset_grosjean_2025_bspa.binpb.gz
(scripts/check_structures.py, RDKit via ord-schema 0.8.3)

product_used_corrected_smiles	18
r4_verified	360
reactants_checked	6954
reactions	2258
scaffold_ok	6954

distinct reaction SMILES: 2145
reaction SMILES appearing more than once: 113 (covering 226 reactions)
distinct product structures: 2083
product structures appearing more than once: 172 (covering 347 reactions)

-- flagged rows (uniqueID, iteration, input key, smiles, flag, detail, detail) --

-- reaction SMILES occurring more than once (top 40 by count) --
2	NCCOC.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCCOC>>COCCNC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCOC)o2)CC1
2	NCC1CC1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCCOC>>COCCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)NCC3CC3)CC2)o1
2	NCC(F)(F)F.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCCOC>>COCCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)NCC(F)(F)F)CC2)o1
2	NCC1=CC=CS1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCCOC>>COCCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)NCc3cccs3)CC2)o1
2	NCC1=CC=CN=C1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCCOC>>COCCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)NCc3cccnc3)CC2)o1
2	NCCOC.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC1CC1>>COCCNC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CC3)o2)CC1
2	NCC1CC1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC1CC1>>O=C(NCC1CC1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CC3)o2)CC1
2	NCC(F)(F)F.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC1CC1>>O=C(NCC(F)(F)F)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CC3)o2)CC1
2	NCC1=CC=CS1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC1CC1>>O=C(NCc1cccs1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CC3)o2)CC1
2	NCC1=CC=CN=C1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC1CC1>>O=C(NCc1cccnc1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CC3)o2)CC1
2	NCCOC.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC(F)(F)F>>COCCNC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)o2)CC1
2	NCC1CC1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC(F)(F)F>>O=C(NCC1CC1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)o2)CC1
2	NCC(F)(F)F.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC(F)(F)F>>O=C(NCC(F)(F)F)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)o2)CC1
2	NCC1=CC=CS1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC(F)(F)F>>O=C(NCc1cccs1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)o2)CC1
2	NCC1=CC=CN=C1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC(F)(F)F>>O=C(NCc1cccnc1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)o2)CC1
2	NCCOC.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCc1cccs1>>COCCNC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCc3cccs3)o2)CC1
2	NCC1CC1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCc1cccs1>>O=C(NCC1CC1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCc3cccs3)o2)CC1
2	NCC(F)(F)F.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCc1cccs1>>O=C(NCC(F)(F)F)N1CCN(C(=O)c2ccc(S(=O)(=O)NCc3cccs3)o2)CC1
2	NCC1=CC=CS1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCc1cccs1>>O=C(NCc1cccs1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCc3cccs3)o2)CC1
2	NCC1=CC=CN=C1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCc1cccs1>>O=C(NCc1cccnc1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCc3cccs3)o2)CC1
2	NCCOC.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.CNCc1ccc(C)o1>>COCCNC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccc(C)o3)o2)CC1
2	NCC1CC1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.CNCc1ccc(C)o1>>Cc1ccc(CN(C)S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)NCC4CC4)CC3)o2)o1
2	NCC(F)(F)F.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.CNCc1ccc(C)o1>>Cc1ccc(CN(C)S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)NCC(F)(F)F)CC3)o2)o1
2	NCC1=CC=CS1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.CNCc1ccc(C)o1>>Cc1ccc(CN(C)S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)NCc4cccs4)CC3)o2)o1
2	NCC1=CC=CN=C1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.CNCc1ccc(C)o1>>Cc1ccc(CN(C)S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)NCc4cccnc4)CC3)o2)o1
2	NCCOC.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.Nc1cc(C)on1>>COCCNC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cc(C)on3)o2)CC1
2	NCC1CC1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.Nc1cc(C)on1>>Cc1cc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)NCC4CC4)CC3)o2)no1
2	NCC(F)(F)F.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.Nc1cc(C)on1>>Cc1cc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)NCC(F)(F)F)CC3)o2)no1
2	NCC1=CC=CS1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.Nc1cc(C)on1>>Cc1cc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)NCc4cccs4)CC3)o2)no1
2	NCC1=CC=CN=C1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.Nc1cc(C)on1>>Cc1cc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)NCc4cccnc4)CC3)o2)no1
2	NCCOC.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC1CCCO1>>COCCNC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)o2)CC1
2	NCC1CC1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC1CCCO1>>O=C(NCC1CC1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)o2)CC1
2	NCC(F)(F)F.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC1CCCO1>>O=C(NCC(F)(F)F)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)o2)CC1
2	NCC1=CC=CS1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC1CCCO1>>O=C(NCc1cccs1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)o2)CC1
2	NCC1=CC=CN=C1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCC1CCCO1>>O=C(NCc1cccnc1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)o2)CC1
2	NCCOC.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCCO>>COCCNC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCO)o2)CC1
2	NCC1CC1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCCO>>O=C(NCC1CC1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCO)o2)CC1
2	NCC(F)(F)F.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCCO>>O=C(NCC(F)(F)F)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCO)o2)CC1
2	NCC1=CC=CS1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCCO>>O=C(NCc1cccs1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCO)o2)CC1
2	NCC1=CC=CN=C1.O=C(N1CCN(C(OC(C)(C)C)=O)CC1)N2C=C[N+](C)=C2.[I-].O=C(OC)C1=CC=C(S(=O)(Cl)=O)O1.NCCO>>O=C(NCc1cccnc1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCO)o2)CC1
