id string | question_type string | target_key string | varying_keys list | input dict | options list | answer list | meta dict |
|---|---|---|---|---|---|---|---|
10_1002_anie_202416132_si_5_table_0_q1 | single_varying | Constant_Current | [
"Constant_Current",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "2,2-difluoro-3-phenyl-2H-indole",
"SMILES": "FC1(F)C(c2ccccc2)=Nc2ccccc21"
}
],
"products": [
{
"content": "2-fluoro-3-phenyl-1H-indole",
"SMILES": "Fc1c(-c2ccccc2)[nH]c2ccccc12"
}
],
"constant_conditions": {
"Anode(+)": [
{
... | [
{
"Constant_Current": [
{
"content": "30 mA",
"SMILES": ""
}
]
},
{
"Constant_Current": [
{
"content": "10 mA",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202416132_si_5_table_0.json",
"doi": "10_1002_anie_202416132",
"best_yield": 97,
"best_effective_score": 97,
"best_entry_indices": [
"3"
],
"global_best_yield": 97,
"global_best_effective_score": 97,
"global_best_entry_indices": [
"3"
],
"total_entries_in_sou... |
10_1002_anie_202416132_si_6_table_0_q1 | single_varying | Anode(+) | [
"Anode(+)",
"Cathode(-)"
] | {
"reactants": [
{
"content": "2,2-difluoro-3-phenyl-2H-indole",
"SMILES": "FC1(F)C(c2ccccc2)=Nc2ccccc21"
}
],
"products": [
{
"content": "2-fluoro-3-phenyl-1H-indole",
"SMILES": "Fc1c(-c2ccccc2)[nH]c2ccccc12"
}
],
"constant_conditions": {
"Constant_Current": [
... | [
{
"Anode(+)": [
{
"content": "C",
"SMILES": ""
}
]
},
{
"Anode(+)": [
{
"content": "Zn",
"SMILES": ""
}
]
},
{
"Anode(+)": [
{
"content": "Mg",
"SMILES": ""
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202416132_si_6_table_0.json",
"doi": "10_1002_anie_202416132",
"best_yield": 97,
"best_effective_score": 97,
"best_entry_indices": [
"1"
],
"global_best_yield": 97,
"global_best_effective_score": 97,
"global_best_entry_indices": [
"1"
],
"total_entries_in_sou... |
10_1002_anie_202416132_si_6_table_0_q2 | single_varying | Cathode(-) | [
"Anode(+)",
"Cathode(-)"
] | {
"reactants": [
{
"content": "2,2-difluoro-3-phenyl-2H-indole",
"SMILES": "FC1(F)C(c2ccccc2)=Nc2ccccc21"
}
],
"products": [
{
"content": "2-fluoro-3-phenyl-1H-indole",
"SMILES": "Fc1c(-c2ccccc2)[nH]c2ccccc12"
}
],
"constant_conditions": {
"Constant_Current": [
... | [
{
"Cathode(-)": [
{
"content": "C",
"SMILES": ""
}
]
},
{
"Cathode(-)": [
{
"content": "RVC",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202416132_si_6_table_0.json",
"doi": "10_1002_anie_202416132",
"best_yield": 97,
"best_effective_score": 97,
"best_entry_indices": [
"1"
],
"global_best_yield": 97,
"global_best_effective_score": 97,
"global_best_entry_indices": [
"1"
],
"total_entries_in_sou... |
10_1002_anie_202418901_si_13_table_0_q2 | single_varying | solvents | [
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "phenyl acetylene",
"SMILES": "C#Cc1ccccc1"
}
],
"products": [
{
"content": "benzylated vinyl boronate product",
"SMILES": "CC1(C)OB(C=C(CCc2ccccc2)c2ccccc2)OC1(C)C"
}
],
"constant_conditions": {
"atmosphere": [
{
"content... | [
{
"solvents": [
{
"content": "Acetonitrile",
"SMILES": "CC#N"
}
]
},
{
"solvents": [
{
"content": "DMF",
"SMILES": "CN(C)C=O"
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202418901_si_13_table_0.json",
"doi": "10_1002_anie_202418901",
"best_yield": 87,
"best_effective_score": 87,
"best_entry_indices": [
"1"
],
"global_best_yield": 87,
"global_best_effective_score": 87,
"global_best_entry_indices": [
"1"
],
"total_entries_in_so... |
10_1002_anie_202418901_si_15_table_0_q1 | single_varying | reaction_time | [
"reaction_time",
"reagents"
] | {
"reactants": [
{
"content": "phenyl acetylene",
"SMILES": "C#Cc1ccccc1"
}
],
"products": [
{
"content": "benzylated vinyl boronate product",
"SMILES": "CC1(C)OB(C=C(CCc2ccccc2)c2ccccc2)OC1(C)C"
}
],
"constant_conditions": {
"catalysts": [
{
"content"... | [
{
"reaction_time": [
{
"content": "1 h",
"SMILES": ""
}
]
},
{
"reaction_time": [
{
"content": "8 h",
"SMILES": ""
}
]
},
{
"reaction_time": [
{
"content": "12 h",
"SMILES": ""
}
]
}
] | [
2
] | {
"source_file": "10_1002_anie_202418901_si_15_table_0.json",
"doi": "10_1002_anie_202418901",
"best_yield": 87,
"best_effective_score": 87,
"best_entry_indices": [
"2"
],
"global_best_yield": 88,
"global_best_effective_score": 88,
"global_best_entry_indices": [
"1"
],
"total_entries_in_so... |
10_1002_anie_202420106_si_2_table_0_q1 | single_varying | catalysts | [
"catalysts",
"reagents"
] | {
"reactants": [
{
"content": "benzoic anhydride",
"SMILES": "O=C(OC(=O)c1ccccc1)c1ccccc1"
},
{
"content": "1-phenoxy-1-phenylprop-2-ene",
"SMILES": "C=C=COC(c1ccccc1)c1ccccc1"
}
],
"products": [
{
"content": "product with ketone and allylic ether",
"SMILES"... | [
{
"catalysts": [
{
"content": "Cu(CH3CN)4PF6",
"SMILES": ""
}
]
},
{
"catalysts": [
{
"content": "Cu(MeCN)4PF6",
"SMILES": ""
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202420106_si_2_table_0.json",
"doi": "10_1002_anie_202420106",
"best_yield": 89,
"best_effective_score": 88.555,
"best_entry_indices": [
"4"
],
"global_best_yield": 89,
"global_best_effective_score": 88.555,
"global_best_entry_indices": [
"4"
],
"total_entrie... |
10_1002_anie_202420106_si_2_table_0_q2 | single_varying | reagents | [
"catalysts",
"reagents"
] | {
"reactants": [
{
"content": "benzoic anhydride",
"SMILES": "O=C(OC(=O)c1ccccc1)c1ccccc1"
},
{
"content": "1-phenoxy-1-phenylprop-2-ene",
"SMILES": "C=C=COC(c1ccccc1)c1ccccc1"
}
],
"products": [
{
"content": "product with ketone and allylic ether",
"SMILES"... | [
{
"reagents": [
{
"content": "PMHS",
"SMILES": ""
},
{
"content": "KOtBu",
"SMILES": ""
}
]
},
{
"reagents": [
{
"content": "PMHS",
"SMILES": ""
},
{
"content": "Cs2CO3",
"SMILES": ""
}
... | [
1,
2
] | {
"source_file": "10_1002_anie_202420106_si_2_table_0.json",
"doi": "10_1002_anie_202420106",
"best_yield": 5,
"best_effective_score": 5,
"best_entry_indices": [
"6",
"2"
],
"global_best_yield": 89,
"global_best_effective_score": 88.555,
"global_best_entry_indices": [
"4"
],
"total_ent... |
10_1002_anie_202420106_si_3_table_0_q2 | single_varying | solvents | [
"catalysts",
"solvents"
] | {
"reactants": [
{
"content": "benzoic anhydride",
"SMILES": "O=C(OC(=O)c1ccccc1)c1ccccc1"
},
{
"content": "oxyallene with benzhydryl ether",
"SMILES": "C=C=COC(c1ccccc1)c1ccccc1"
}
],
"products": [
{
"content": "(R)-2-(Benzhydryloxy)-1-phenylbut-3-en-1-one",
... | [
{
"solvents": [
{
"content": "MeCN",
"SMILES": "CC#N"
}
]
},
{
"solvents": [
{
"content": "MeOH",
"SMILES": "CO"
},
{
"content": "THF",
"SMILES": "C1CCOC1"
}
]
},
{
"solvents": [
{
"content"... | [
0,
2
] | {
"source_file": "10_1002_anie_202420106_si_3_table_0.json",
"doi": "10_1002_anie_202420106",
"best_yield": 10,
"best_effective_score": 10,
"best_entry_indices": [
"1",
"4"
],
"global_best_yield": 87,
"global_best_effective_score": 82.65,
"global_best_entry_indices": [
"2"
],
"total_en... |
10_1002_anie_202420455_si_5_table_0_q2 | single_varying | cooling_heating_condition | [
"catalysts",
"cooling_heating_condition",
"light_condition",
"reaction_temperature",
"reaction_time",
"reagents"
] | {
"reactants": [
{
"content": "styrene",
"SMILES": "C=Cc1ccccc1"
},
{
"content": "Ts-ABZ (HIR.1)",
"SMILES": "Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3I2N=[N+]=[N-])cc1"
},
{
"content": "1H-pyrazole",
"SMILES": "c1cn[nH]c1"
}
],
"products": [
{
"content"... | [
{
"cooling_heating_condition": [
{
"content": "cooled with ice/NaCl",
"SMILES": ""
}
]
},
{
"cooling_heating_condition": [
{
"content": "ice/NaCl for -20 °C",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202420455_si_5_table_0.json",
"doi": "10_1002_anie_202420455",
"best_yield": 64,
"best_effective_score": 64,
"best_entry_indices": [
"3"
],
"global_best_yield": 86,
"global_best_effective_score": 86,
"global_best_entry_indices": [
"1"
],
"total_entries_in_sou... |
10_1002_anie_202420455_si_5_table_1_q1 | single_varying | atmosphere | [
"atmosphere",
"catalysts",
"light_condition",
"reaction_temperature",
"reaction_time",
"reagents"
] | {
"reactants": [
{
"content": "styrene",
"SMILES": "C=Cc1ccccc1"
},
{
"content": "Ts-ABZ (HIR.1)",
"SMILES": "Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3I2N=[N+]=[N-])cc1"
},
{
"content": "1H-pyrazole",
"SMILES": "c1cn[nH]c1"
}
],
"products": [
{
"content"... | [
{
"atmosphere": []
},
{
"atmosphere": [
{
"content": "argon",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202420455_si_5_table_1.json",
"doi": "10_1002_anie_202420455",
"best_yield": 64,
"best_effective_score": 64,
"best_entry_indices": [
"3"
],
"global_best_yield": 86,
"global_best_effective_score": 86,
"global_best_entry_indices": [
"5"
],
"total_entries_in_sou... |
10_1002_anie_202420455_si_5_table_1_q5 | single_varying | reaction_temperature | [
"atmosphere",
"catalysts",
"light_condition",
"reaction_temperature",
"reaction_time",
"reagents"
] | {
"reactants": [
{
"content": "styrene",
"SMILES": "C=Cc1ccccc1"
},
{
"content": "Ts-ABZ (HIR.1)",
"SMILES": "Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3I2N=[N+]=[N-])cc1"
},
{
"content": "1H-pyrazole",
"SMILES": "c1cn[nH]c1"
}
],
"products": [
{
"content"... | [
{
"reaction_temperature": [
{
"content": "-78 °C",
"SMILES": ""
}
]
},
{
"reaction_temperature": [
{
"content": "-20 °C",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202420455_si_5_table_1.json",
"doi": "10_1002_anie_202420455",
"best_yield": 58,
"best_effective_score": 58,
"best_entry_indices": [
"7"
],
"global_best_yield": 86,
"global_best_effective_score": 86,
"global_best_entry_indices": [
"5"
],
"total_entries_in_sou... |
10_1002_anie_202420455_si_6_table_0_q2 | single_varying | light_condition | [
"catalysts",
"light_condition",
"reagents"
] | {
"reactants": [
{
"content": "styrene",
"SMILES": "C=Cc1ccccc1"
},
{
"content": "Ts-ABZ (HIR.1)",
"SMILES": "Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3I2N=[N+]=[N-])cc1"
},
{
"content": "1H-pyrazole",
"SMILES": "c1cn[nH]c1"
}
],
"products": [
{
"content"... | [
{
"light_condition": [
{
"content": "no light",
"SMILES": ""
}
]
},
{
"light_condition": [
{
"content": "467 nm",
"SMILES": ""
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202420455_si_6_table_0.json",
"doi": "10_1002_anie_202420455",
"best_yield": 86,
"best_effective_score": 86,
"best_entry_indices": [
"1"
],
"global_best_yield": 86,
"global_best_effective_score": 86,
"global_best_entry_indices": [
"1"
],
"total_entries_in_sou... |
10_1002_anie_202420455_si_6_table_0_q3 | single_varying | reagents | [
"catalysts",
"light_condition",
"reagents"
] | {
"reactants": [
{
"content": "styrene",
"SMILES": "C=Cc1ccccc1"
},
{
"content": "Ts-ABZ (HIR.1)",
"SMILES": "Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3I2N=[N+]=[N-])cc1"
},
{
"content": "1H-pyrazole",
"SMILES": "c1cn[nH]c1"
}
],
"products": [
{
"content"... | [
{
"reagents": [
{
"content": "BF3·OEt2",
"SMILES": "CCO.CCO[B-](F)(F)F"
}
]
},
{
"reagents": []
}
] | [
0
] | {
"source_file": "10_1002_anie_202420455_si_6_table_0.json",
"doi": "10_1002_anie_202420455",
"best_yield": 86,
"best_effective_score": 86,
"best_entry_indices": [
"1"
],
"global_best_yield": 86,
"global_best_effective_score": 86,
"global_best_entry_indices": [
"1"
],
"total_entries_in_sou... |
10_1002_anie_202421153_si_70_table_1_q1 | single_varying | ligand | [
"ligand",
"reaction_temperature",
"reaction_time"
] | {
"reactants": [
{
"content": "substrate with two phenylacetylene groups, methyl, and allylic alcohol with ether oxygen",
"SMILES": "C=C(CO)COC(C)(C#Cc1ccccc1)C#Cc1ccccc1"
}
],
"products": [
{
"content": "cyclized product with aldehyde, exocyclic alkene with phenyl, and retained phen... | [
{
"ligand": [
{
"content": "(R)-(S)-JosiPhos",
"SMILES": ""
}
]
},
{
"ligand": [
{
"content": "(S)-SegPhos",
"SMILES": "c1ccc(-c2ccc3c(c2)-c2c(-c4ccccc4)ccc(P(c4ccccc4)c4ccccc4)c2-3)cc1"
}
]
},
{
"ligand": [
{
"content... | [
3
] | {
"source_file": "10_1002_anie_202421153_si_70_table_1.json",
"doi": "10_1002_anie_202421153",
"best_yield": 93,
"best_effective_score": 64.17,
"best_entry_indices": [
"4"
],
"global_best_yield": 93,
"global_best_effective_score": 64.17,
"global_best_entry_indices": [
"4"
],
"total_entries... |
10_1002_anie_202421153_si_71_table_0_q1 | single_varying | catalysts | [
"catalysts",
"reaction_temperature",
"reaction_time",
"solvents"
] | {
"reactants": [
{
"content": "substrate with TsN and OH groups, diphenylacetylene moiety",
"SMILES": "Cc1ccc(S(=O)(=O)N(CC=CCO)C(C#Cc2ccccc2)(C#Cc2ccccc2)c2ccccc2)cc1"
}
],
"products": [
{
"content": "linear product with ketone",
"SMILES": "Cc1ccc(S(=O)(=O)N(CCCC=O)C(C#Cc2cccc... | [
{
"catalysts": [
{
"content": "Rh(COD)₂BArF",
"SMILES": "C1=CCCC=C1.C1=CCCC=C1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Rh+2]"
}
]
},
{
"catalysts": [
{
"content": "Rh(COD)₂SbF₆",
"SMILES": "C1=CCC... | [
4
] | {
"source_file": "10_1002_anie_202421153_si_71_table_0.json",
"doi": "10_1002_anie_202421153",
"best_yield": 55,
"best_effective_score": 55,
"best_entry_indices": [
"10"
],
"global_best_yield": 87,
"global_best_effective_score": 87,
"global_best_entry_indices": [
"16"
],
"total_entries_in_... |
10_1002_anie_202421153_si_71_table_0_q5 | single_varying | solvents | [
"catalysts",
"reaction_temperature",
"reaction_time",
"solvents"
] | {
"reactants": [
{
"content": "substrate with TsN and OH groups, diphenylacetylene moiety",
"SMILES": "Cc1ccc(S(=O)(=O)N(CC=CCO)C(C#Cc2ccccc2)(C#Cc2ccccc2)c2ccccc2)cc1"
}
],
"products": [
{
"content": "linear product with ketone",
"SMILES": "Cc1ccc(S(=O)(=O)N(CCCC=O)C(C#Cc2cccc... | [
{
"solvents": [
{
"content": "toluene",
"SMILES": "Cc1ccccc1"
}
]
},
{
"solvents": [
{
"content": "THF",
"SMILES": "C1CCOC1"
}
]
},
{
"solvents": [
{
"content": "dioxane",
"SMILES": "C1COCCO1"
}
]
}... | [
0
] | {
"source_file": "10_1002_anie_202421153_si_71_table_0.json",
"doi": "10_1002_anie_202421153",
"best_yield": 55,
"best_effective_score": 55,
"best_entry_indices": [
"10"
],
"global_best_yield": 87,
"global_best_effective_score": 87,
"global_best_entry_indices": [
"16"
],
"total_entries_in_... |
10_1002_anie_202421153_si_75_table_0_q2 | single_varying | reagents | [
"catalysts",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "N-tosyl enyne with Z-allylic alcohol",
"SMILES": "Cc1ccc(S(=O)(=O)N(CC=CCO)C(C#Cc2ccccc2)(C#Cc2ccccc2)c2ccccc2)cc1"
}
],
"products": [
{
"content": "cyclopentene product with aldehyde",
"SMILES": "Cc1ccc(S(=O)(=O)N2CC(CC=O)C(=Cc3ccccc3)C2(C#Cc2ccc... | [
{
"reagents": [
{
"content": "AgOTf",
"SMILES": "O=S(=O)([O-])C(F)(F)F.[Ag+]"
}
]
},
{
"reagents": [
{
"content": "AgBF4",
"SMILES": "F[B-](F)(F)F.[Ag+]"
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202421153_si_75_table_0.json",
"doi": "10_1002_anie_202421153",
"best_yield": 98,
"best_effective_score": 88.8615,
"best_entry_indices": [
"2"
],
"global_best_yield": 98,
"global_best_effective_score": 88.8615,
"global_best_entry_indices": [
"1",
"2"
],
"... |
10_1002_anie_202421235_si_27_table_0_q5 | single_varying | reagents | [
"reaction_temperature",
"reagents"
] | {
"reactants": [
{
"content": "cyclopropane with Et, Me, and Ph substituents",
"SMILES": "CCC1(C)C2CC21c1ccccc1"
}
],
"products": [
{
"content": "cyclobutane product with PhMe2Si group",
"SMILES": "CCC1(C)C(c2ccccc2)CC1[Si](C)(C)c1ccccc1"
}
],
"constant_conditions": {},... | [
{
"reagents": [
{
"content": "PhMe2SiLi",
"SMILES": "[Li][Si](C)(C)c1ccccc1"
},
{
"content": "TMEDA",
"SMILES": "CN(C)CCN(C)C"
}
]
},
{
"reagents": [
{
"content": "PhMe2SiLi",
"SMILES": "[Li][Si](C)(C)c1ccccc1"
},
... | [
2
] | {
"source_file": "10_1002_anie_202421235_si_27_table_0.json",
"doi": "10_1002_anie_202421235",
"best_yield": 61,
"best_effective_score": 53.4691358025,
"best_entry_indices": [
"8"
],
"global_best_yield": 73,
"global_best_effective_score": 53.4691358025,
"global_best_entry_indices": [
"8"
],
... |
10_1002_anie_202421872_si_4_table_0_q2 | single_varying | reagents | [
"reaction_temperature",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "silyl enol ether substrate with trifluoromethylphenyl group",
"SMILES": "C[Si](C)(C)OC(=C1CCCC1)c1ccc(C(F)(F)F)cc1"
}
],
"products": [
{
"content": "α,β-unsaturated ketone product (cyclopentenone derivative)",
"SMILES": "O=C(C1=CCCC1)c1ccc(C(F)(F)... | [
{
"reagents": [
{
"content": "PIDA",
"SMILES": "CC(=O)OI(OC(C)=O)c1ccccc1"
},
{
"content": "Me3SiOTf",
"SMILES": "C[Si](C)(C)OS(=O)(=O)C(F)(F)F"
}
]
},
{
"reagents": [
{
"content": "PIFA/Me3SiOTf",
"SMILES": ""
},
... | [
2
] | {
"source_file": "10_1002_anie_202421872_si_4_table_0.json",
"doi": "10_1002_anie_202421872",
"best_yield": 75,
"best_effective_score": 75,
"best_entry_indices": [
"12"
],
"global_best_yield": 75,
"global_best_effective_score": 75,
"global_best_entry_indices": [
"12"
],
"total_entries_in_s... |
10_1002_anie_202421872_si_4_table_0_q3 | single_varying | solvents | [
"reaction_temperature",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "silyl enol ether substrate with trifluoromethylphenyl group",
"SMILES": "C[Si](C)(C)OC(=C1CCCC1)c1ccc(C(F)(F)F)cc1"
}
],
"products": [
{
"content": "α,β-unsaturated ketone product (cyclopentenone derivative)",
"SMILES": "O=C(C1=CCCC1)c1ccc(C(F)(F)... | [
{
"solvents": [
{
"content": "1,2-DCE",
"SMILES": "ClCCCl"
}
]
},
{
"solvents": [
{
"content": "CHCl3",
"SMILES": "ClC(Cl)Cl"
}
]
},
{
"solvents": [
{
"content": "MeNO2",
"SMILES": "C[N+](=O)[O-]"
}
]... | [
8
] | {
"source_file": "10_1002_anie_202421872_si_4_table_0.json",
"doi": "10_1002_anie_202421872",
"best_yield": 26,
"best_effective_score": 26,
"best_entry_indices": [
"3"
],
"global_best_yield": 75,
"global_best_effective_score": 75,
"global_best_entry_indices": [
"12"
],
"total_entries_in_so... |
10_1002_anie_202422876_si_28_table_0_q1 | single_varying | Cathode(-) | [
"Cathode(-)",
"Current_Density",
"Electrolyte",
"Main_Mode",
"Reaction_Type",
"catalysts",
"ligand",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "(E)-4,5-dimethoxy-2-(naphthalen-1-yl)benzaldehyde O-methyl oxime",
"SMILES": "CON=Cc1cc(OC)c(OC)cc1-c1cccc2ccccc12"
},
{
"content": "n-butyl acrylate",
"SMILES": "C=CC(=O)OCCCC"
}
],
"products": [
{
"content": "atroposelective C-H el... | [
{
"Cathode(-)": [
{
"content": "Ni",
"SMILES": ""
}
]
},
{
"Cathode(-)": [
{
"content": "Pt plate",
"SMILES": ""
}
]
},
{
"Cathode(-)": [
{
"content": "Steel",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202422876_si_28_table_0.json",
"doi": "10_1002_anie_202422876",
"best_yield": 66,
"best_effective_score": 65.34,
"best_entry_indices": [
"1"
],
"global_best_yield": 66,
"global_best_effective_score": 65.34,
"global_best_entry_indices": [
"1"
],
"total_entries... |
10_1002_anie_202422876_si_28_table_0_q3 | single_varying | Current_Density | [
"Cathode(-)",
"Current_Density",
"Electrolyte",
"Main_Mode",
"Reaction_Type",
"catalysts",
"ligand",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "(E)-4,5-dimethoxy-2-(naphthalen-1-yl)benzaldehyde O-methyl oxime",
"SMILES": "CON=Cc1cc(OC)c(OC)cc1-c1cccc2ccccc12"
},
{
"content": "n-butyl acrylate",
"SMILES": "C=CC(=O)OCCCC"
}
],
"products": [
{
"content": "atroposelective C-H el... | [
{
"Current_Density": [
{
"content": "0.816 mA/cm^2",
"SMILES": ""
}
]
},
{
"Current_Density": [
{
"content": "2.448 mA/cm^2",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202422876_si_28_table_0.json",
"doi": "10_1002_anie_202422876",
"best_yield": 50,
"best_effective_score": 48,
"best_entry_indices": [
"4"
],
"global_best_yield": 66,
"global_best_effective_score": 65.34,
"global_best_entry_indices": [
"1"
],
"total_entries_in... |
10_1002_anie_202422876_si_28_table_0_q4 | single_varying | Electrolyte | [
"Cathode(-)",
"Current_Density",
"Electrolyte",
"Main_Mode",
"Reaction_Type",
"catalysts",
"ligand",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "(E)-4,5-dimethoxy-2-(naphthalen-1-yl)benzaldehyde O-methyl oxime",
"SMILES": "CON=Cc1cc(OC)c(OC)cc1-c1cccc2ccccc12"
},
{
"content": "n-butyl acrylate",
"SMILES": "C=CC(=O)OCCCC"
}
],
"products": [
{
"content": "atroposelective C-H el... | [
{
"Electrolyte": [
{
"content": "TBAPF6 (2 equiv)",
"SMILES": ""
}
]
},
{
"Electrolyte": [
{
"content": "TBAPF6 (2 equiv.)",
"SMILES": ""
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202422876_si_28_table_0.json",
"doi": "10_1002_anie_202422876",
"best_yield": 66,
"best_effective_score": 65.34,
"best_entry_indices": [
"1"
],
"global_best_yield": 66,
"global_best_effective_score": 65.34,
"global_best_entry_indices": [
"1"
],
"total_entries... |
10_1002_anie_202422876_si_28_table_0_q8 | single_varying | ligand | [
"Cathode(-)",
"Current_Density",
"Electrolyte",
"Main_Mode",
"Reaction_Type",
"catalysts",
"ligand",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "(E)-4,5-dimethoxy-2-(naphthalen-1-yl)benzaldehyde O-methyl oxime",
"SMILES": "CON=Cc1cc(OC)c(OC)cc1-c1cccc2ccccc12"
},
{
"content": "n-butyl acrylate",
"SMILES": "C=CC(=O)OCCCC"
}
],
"products": [
{
"content": "atroposelective C-H el... | [
{
"ligand": [
{
"content": "Fmoc-L-Ile-OH (L1)",
"SMILES": "CCC(C)C(NC(=O)OC1c2ccccc2-c2ccccc21)C(=O)O"
}
]
},
{
"ligand": [
{
"content": "N-Boc-L-Asp-OH",
"SMILES": "CC(C)(C)OC(=O)NC(CC(=O)O)C(=O)O"
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202422876_si_28_table_0.json",
"doi": "10_1002_anie_202422876",
"best_yield": 66,
"best_effective_score": 65.34,
"best_entry_indices": [
"1"
],
"global_best_yield": 66,
"global_best_effective_score": 65.34,
"global_best_entry_indices": [
"1"
],
"total_entries... |
10_1002_anie_202422876_si_28_table_0_q9 | single_varying | reaction_time | [
"Cathode(-)",
"Current_Density",
"Electrolyte",
"Main_Mode",
"Reaction_Type",
"catalysts",
"ligand",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "(E)-4,5-dimethoxy-2-(naphthalen-1-yl)benzaldehyde O-methyl oxime",
"SMILES": "CON=Cc1cc(OC)c(OC)cc1-c1cccc2ccccc12"
},
{
"content": "n-butyl acrylate",
"SMILES": "C=CC(=O)OCCCC"
}
],
"products": [
{
"content": "atroposelective C-H el... | [
{
"reaction_time": [
{
"content": "24 h",
"SMILES": ""
}
]
},
{
"reaction_time": [
{
"content": "15 h",
"SMILES": ""
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202422876_si_28_table_0.json",
"doi": "10_1002_anie_202422876",
"best_yield": 66,
"best_effective_score": 65.34,
"best_entry_indices": [
"1"
],
"global_best_yield": 66,
"global_best_effective_score": 65.34,
"global_best_entry_indices": [
"1"
],
"total_entries... |
10_1002_anie_202423795_si_19_table_0_q1 | single_varying | catalysts | [
"catalysts"
] | {
"reactants": [
{
"content": "1-phenylbutan-2-ol",
"SMILES": "CC(O)CCc1ccccc1"
},
{
"content": "N-(tert-butoxy)-2-oxocyclobutane-1-carboximidate",
"SMILES": "CC(C)(C)OC(=O)ON=C1CCC1"
}
],
"products": [
{
"content": "(S)-5-phenyloctanenitrile",
"SMILES": "CC... | [
{
"catalysts": [
{
"content": "Michler's ketone",
"SMILES": "CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1"
},
{
"content": "Ni(acac)2",
"SMILES": "CC(=O)C=C(C)[O-].CC(=O)C=C(C)[O-].[Ni+2]"
}
]
},
{
"catalysts": [
{
"content": "Ni(acac)2",
... | [
7
] | {
"source_file": "10_1002_anie_202423795_si_19_table_0.json",
"doi": "10_1002_anie_202423795",
"best_yield": 75,
"best_effective_score": 75,
"best_entry_indices": [
"9"
],
"global_best_yield": 75,
"global_best_effective_score": 75,
"global_best_entry_indices": [
"9"
],
"total_entries_in_so... |
10_1002_anie_202424459_si_9_table_0_q1 | single_varying | atmosphere | [
"atmosphere",
"catalysts",
"light_condition",
"reaction_time",
"reagents"
] | {
"reactants": [
{
"content": "tert-butyl substituted aromatic aldehyde with tertiary carbon bearing the aldehyde",
"SMILES": "CC(C)(C=O)Cc1ccc(C(C)(C)C)cc1"
}
],
"products": [
{
"content": "decarbonylated product, alkane with hydrogen replacing the aldehyde",
"SMILES": "CC(C)C... | [
{
"atmosphere": [
{
"content": "argon (degassed by bubbling argon during 30s)",
"SMILES": ""
}
]
},
{
"atmosphere": []
}
] | [
0
] | {
"source_file": "10_1002_anie_202424459_si_9_table_0.json",
"doi": "10_1002_anie_202424459",
"best_yield": 87,
"best_effective_score": 87,
"best_entry_indices": [
"3"
],
"global_best_yield": 87,
"global_best_effective_score": 87,
"global_best_entry_indices": [
"3"
],
"total_entries_in_sou... |
10_1002_anie_202424459_si_9_table_0_q4 | single_varying | reaction_time | [
"catalysts",
"light_condition",
"reaction_time",
"reagents"
] | {
"reactants": [
{
"content": "tert-butyl substituted aromatic aldehyde with tertiary carbon bearing the aldehyde",
"SMILES": "CC(C)(C=O)Cc1ccc(C(C)(C)C)cc1"
}
],
"products": [
{
"content": "decarbonylated product, alkane with hydrogen replacing the aldehyde",
"SMILES": "CC(C)C... | [
{
"reaction_time": [
{
"content": "24 h",
"SMILES": ""
}
]
},
{
"reaction_time": [
{
"content": "72 h",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202424459_si_9_table_0.json",
"doi": "10_1002_anie_202424459",
"best_yield": 70,
"best_effective_score": 70,
"best_entry_indices": [
"2"
],
"global_best_yield": 87,
"global_best_effective_score": 87,
"global_best_entry_indices": [
"3"
],
"total_entries_in_sou... |
10_1002_anie_202424459_si_9_table_0_q5 | single_varying | reagents | [
"catalysts",
"light_condition",
"reaction_time",
"reagents"
] | {
"reactants": [
{
"content": "tert-butyl substituted aromatic aldehyde with tertiary carbon bearing the aldehyde",
"SMILES": "CC(C)(C=O)Cc1ccc(C(C)(C)C)cc1"
}
],
"products": [
{
"content": "decarbonylated product, alkane with hydrogen replacing the aldehyde",
"SMILES": "CC(C)C... | [
{
"reagents": [
{
"content": "PhSH",
"SMILES": "Sc1ccccc1"
}
]
},
{
"reagents": [
{
"content": "diphenyl disulfide",
"SMILES": "c1ccc(SSc2ccccc2)cc1"
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202424459_si_9_table_0.json",
"doi": "10_1002_anie_202424459",
"best_yield": 70,
"best_effective_score": 70,
"best_entry_indices": [
"6"
],
"global_best_yield": 87,
"global_best_effective_score": 87,
"global_best_entry_indices": [
"3"
],
"total_entries_in_sou... |
10_1002_anie_202424959_si_6_table_0_q1 | single_varying | catalysts | [
"catalysts",
"ligand",
"reaction_temperature",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "linear precursor with ketone and alcohol",
"SMILES": "CCCCC(CO)CCCCC(=O)c1c(C)c(C)c(C)c(C)c1C"
}
],
"products": [
{
"content": "cyclized product with methyl substituent",
"SMILES": "CCCCC1CCCC(C(=O)c2c(C)c(C)c(C)c(C)c2C)C1"
}
],
"constant_... | [
{
"catalysts": [
{
"content": "Ir(cod)acac",
"SMILES": "C1=CCCC=C1.C1=CCCC=C1.CC(=O)C=C(C)[O-].[Ir]"
}
]
},
{
"catalysts": [
{
"content": "[Ir(coe)2Cl]2",
"SMILES": "C(=C\\C1CCCCC1)\\C1CCCCC1.C(=C\\C1CCCCC1)\\C1CCCCC1.Cl[Ir]1(Cl)[Ir](Cl)(Cl)1"
... | [
0
] | {
"source_file": "10_1002_anie_202424959_si_6_table_0.json",
"doi": "10_1002_anie_202424959",
"best_yield": 87,
"best_effective_score": 69.6696,
"best_entry_indices": [
"25"
],
"global_best_yield": 87,
"global_best_effective_score": 69.6696,
"global_best_entry_indices": [
"25",
"39",
"... |
10_1002_anie_202424959_si_6_table_0_q2 | single_varying | ligand | [
"catalysts",
"ligand",
"reaction_temperature",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "linear precursor with ketone and alcohol",
"SMILES": "CCCCC(CO)CCCCC(=O)c1c(C)c(C)c(C)c(C)c1C"
}
],
"products": [
{
"content": "cyclized product with methyl substituent",
"SMILES": "CCCCC1CCCC(C(=O)c2c(C)c(C)c(C)c(C)c2C)C1"
}
],
"constant_... | [
{
"ligand": [
{
"content": "(R)-SYNPHOS",
"SMILES": "c1ccc(-c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3c2CCCC3)cc1"
}
]
},
{
"ligand": [
{
"content": "(R)-DTBM-GARPHOS",
"SMILES": ""
}
]
},
{
"ligand": [
{
"content": "... | [
4,
7
] | {
"source_file": "10_1002_anie_202424959_si_6_table_0.json",
"doi": "10_1002_anie_202424959",
"best_yield": 87,
"best_effective_score": 69.6696,
"best_entry_indices": [
"25",
"42"
],
"global_best_yield": 87,
"global_best_effective_score": 69.6696,
"global_best_entry_indices": [
"25",
"... |
10_1002_anie_202424959_si_6_table_0_q3 | single_varying | reaction_temperature | [
"catalysts",
"ligand",
"reaction_temperature",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "linear precursor with ketone and alcohol",
"SMILES": "CCCCC(CO)CCCCC(=O)c1c(C)c(C)c(C)c(C)c1C"
}
],
"products": [
{
"content": "cyclized product with methyl substituent",
"SMILES": "CCCCC1CCCC(C(=O)c2c(C)c(C)c(C)c(C)c2C)C1"
}
],
"constant_... | [
{
"reaction_temperature": [
{
"content": "110 °C",
"SMILES": ""
}
]
},
{
"reaction_temperature": [
{
"content": "80 °C",
"SMILES": ""
}
]
},
{
"reaction_temperature": [
{
"content": "90 °C",
"SMILES": ""
... | [
0
] | {
"source_file": "10_1002_anie_202424959_si_6_table_0.json",
"doi": "10_1002_anie_202424959",
"best_yield": 87,
"best_effective_score": 69.6696,
"best_entry_indices": [
"25"
],
"global_best_yield": 87,
"global_best_effective_score": 69.6696,
"global_best_entry_indices": [
"25",
"39",
"... |
10_1002_anie_202424959_si_6_table_0_q4 | single_varying | reagents | [
"catalysts",
"ligand",
"reaction_temperature",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "linear precursor with ketone and alcohol",
"SMILES": "CCCCC(CO)CCCCC(=O)c1c(C)c(C)c(C)c(C)c1C"
}
],
"products": [
{
"content": "cyclized product with methyl substituent",
"SMILES": "CCCCC1CCCC(C(=O)c2c(C)c(C)c(C)c(C)c2C)C1"
}
],
"constant_... | [
{
"reagents": [
{
"content": "NaOH",
"SMILES": "[Na+].[OH-]"
}
]
},
{
"reagents": [
{
"content": "LiOtBu",
"SMILES": "C[C-](C)C.[Li+]"
}
]
},
{
"reagents": [
{
"content": "KOtBu",
"SMILES": "C[C-](C)C.[K+]"
... | [
2
] | {
"source_file": "10_1002_anie_202424959_si_6_table_0.json",
"doi": "10_1002_anie_202424959",
"best_yield": 87,
"best_effective_score": 69.6696,
"best_entry_indices": [
"25"
],
"global_best_yield": 87,
"global_best_effective_score": 69.6696,
"global_best_entry_indices": [
"25",
"39",
"... |
10_1002_anie_202424959_si_6_table_0_q5 | single_varying | solvents | [
"catalysts",
"ligand",
"reaction_temperature",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "linear precursor with ketone and alcohol",
"SMILES": "CCCCC(CO)CCCCC(=O)c1c(C)c(C)c(C)c(C)c1C"
}
],
"products": [
{
"content": "cyclized product with methyl substituent",
"SMILES": "CCCCC1CCCC(C(=O)c2c(C)c(C)c(C)c(C)c2C)C1"
}
],
"constant_... | [
{
"solvents": [
{
"content": "tBuOH",
"SMILES": "CC(C)(C)O"
}
]
},
{
"solvents": [
{
"content": "Heptane",
"SMILES": "CCCCCCC"
}
]
},
{
"solvents": [
{
"content": "1,4-dioxane",
"SMILES": "C1COCCO1"
}
... | [
0
] | {
"source_file": "10_1002_anie_202424959_si_6_table_0.json",
"doi": "10_1002_anie_202424959",
"best_yield": 87,
"best_effective_score": 69.6696,
"best_entry_indices": [
"25"
],
"global_best_yield": 87,
"global_best_effective_score": 69.6696,
"global_best_entry_indices": [
"25",
"39",
"... |
10_1002_anie_202500203_si_14_table_0_q1 | single_varying | Anode(+) | [
"Anode(+)",
"Cathode(-)",
"Constant_Quantity",
"Reaction_Type",
"ligand",
"reaction_time"
] | {
"reactants": [
{
"content": "coumarin",
"SMILES": "O=c1ccc2ccccc2o1"
}
],
"products": [
{
"content": "cyclopropane-fused coumarin",
"SMILES": "O=C1Oc2ccccc2C2CC12"
}
],
"constant_conditions": {
"Current_Density": [
{
"content": "0.9 mA·cm⁻²",
... | [
{
"Anode(+)": [
{
"content": "Zn",
"SMILES": ""
}
]
},
{
"Anode(+)": [
{
"content": "SS",
"SMILES": ""
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202500203_si_14_table_0.json",
"doi": "10_1002_anie_202500203",
"best_yield": 84,
"best_effective_score": 84,
"best_entry_indices": [
"1"
],
"global_best_yield": 86,
"global_best_effective_score": 86,
"global_best_entry_indices": [
"2"
],
"total_entries_in_so... |
10_1002_anie_202500203_si_14_table_0_q2 | single_varying | Cathode(-) | [
"Anode(+)",
"Cathode(-)",
"Constant_Quantity",
"Reaction_Type",
"ligand",
"reaction_time"
] | {
"reactants": [
{
"content": "coumarin",
"SMILES": "O=c1ccc2ccccc2o1"
}
],
"products": [
{
"content": "cyclopropane-fused coumarin",
"SMILES": "O=C1Oc2ccccc2C2CC12"
}
],
"constant_conditions": {
"Current_Density": [
{
"content": "0.9 mA·cm⁻²",
... | [
{
"Cathode(-)": [
{
"content": "Gr.",
"SMILES": ""
}
]
},
{
"Cathode(-)": [
{
"content": "Cu",
"SMILES": ""
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202500203_si_14_table_0.json",
"doi": "10_1002_anie_202500203",
"best_yield": 84,
"best_effective_score": 84,
"best_entry_indices": [
"1"
],
"global_best_yield": 86,
"global_best_effective_score": 86,
"global_best_entry_indices": [
"2"
],
"total_entries_in_so... |
10_1002_anie_202500203_si_14_table_0_q5 | single_varying | ligand | [
"Anode(+)",
"Cathode(-)",
"Constant_Quantity",
"Reaction_Type",
"ligand",
"reaction_time"
] | {
"reactants": [
{
"content": "coumarin",
"SMILES": "O=c1ccc2ccccc2o1"
}
],
"products": [
{
"content": "cyclopropane-fused coumarin",
"SMILES": "O=C1Oc2ccccc2C2CC12"
}
],
"constant_conditions": {
"Current_Density": [
{
"content": "0.9 mA·cm⁻²",
... | [
{
"ligand": [
{
"content": "iPr-PyBOX",
"SMILES": "CC(C)c1noc(C(C)C)c1-c1ccccn1"
}
]
},
{
"ligand": [
{
"content": "Bn-PyBOX",
"SMILES": "c1ccc(Cc2noc(Cc3ccccc3)c2-c2ccccn2)cc1"
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202500203_si_14_table_0.json",
"doi": "10_1002_anie_202500203",
"best_yield": 84,
"best_effective_score": 84,
"best_entry_indices": [
"1"
],
"global_best_yield": 86,
"global_best_effective_score": 86,
"global_best_entry_indices": [
"2"
],
"total_entries_in_so... |
10_1002_anie_202500203_si_14_table_0_q7 | single_varying | reagents | [
"Anode(+)",
"Cathode(-)",
"Constant_Quantity",
"Reaction_Type",
"ligand",
"reaction_time",
"reagents"
] | {
"reactants": [
{
"content": "coumarin",
"SMILES": "O=c1ccc2ccccc2o1"
}
],
"products": [
{
"content": "cyclopropane-fused coumarin",
"SMILES": "O=C1Oc2ccccc2C2CC12"
}
],
"constant_conditions": {
"Current_Density": [
{
"content": "0.9 mA·cm⁻²",
... | [
{
"reagents": []
},
{
"reagents": [
{
"content": "nBu4NBF4",
"SMILES": ""
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202500203_si_14_table_0.json",
"doi": "10_1002_anie_202500203",
"best_yield": 86,
"best_effective_score": 86,
"best_entry_indices": [
"2"
],
"global_best_yield": 86,
"global_best_effective_score": 86,
"global_best_entry_indices": [
"2"
],
"total_entries_in_so... |
10_1002_anie_202500436_si_3_table_0_q1 | single_varying | catalysts | [
"catalysts",
"ligand",
"reaction_temperature"
] | {
"reactants": [
{
"content": "1-diazo-2-naphthalenone",
"SMILES": "[N-]=[N+]=C1C(=O)C=Cc2ccccc21"
},
{
"content": "phosphine oxide with methoxy substituent",
"SMILES": "COc1ccc([PH](=O)c2cccc3ccccc23)cc1"
}
],
"products": [
{
"content": "phosphine oxide fused nap... | [
{
"catalysts": [
{
"content": "Ni(OAc)2",
"SMILES": "CC(=O)[O][Ni][O]C(C)=O"
}
]
},
{
"catalysts": [
{
"content": "Pd(OAc)2",
"SMILES": "CC(=O)[O][Pd][O]C(C)=O"
}
]
},
{
"catalysts": [
{
"content": "[Rh(cod)OAc]2",
... | [
2
] | {
"source_file": "10_1002_anie_202500436_si_3_table_0.json",
"doi": "10_1002_anie_202500436",
"best_yield": 75,
"best_effective_score": 75,
"best_entry_indices": [
"4"
],
"global_best_yield": 85,
"global_best_effective_score": 85,
"global_best_entry_indices": [
"9"
],
"total_entries_in_sou... |
10_1002_anie_202500436_si_3_table_0_q2 | single_varying | ligand | [
"catalysts",
"ligand",
"reaction_temperature"
] | {
"reactants": [
{
"content": "1-diazo-2-naphthalenone",
"SMILES": "[N-]=[N+]=C1C(=O)C=Cc2ccccc21"
},
{
"content": "phosphine oxide with methoxy substituent",
"SMILES": "COc1ccc([PH](=O)c2cccc3ccccc23)cc1"
}
],
"products": [
{
"content": "phosphine oxide fused nap... | [
{
"ligand": [
{
"content": "BINAP",
"SMILES": "c1ccc(-c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1"
}
]
},
{
"ligand": [
{
"content": "DPPP",
"SMILES": "c1ccc(P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1"
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202500436_si_3_table_0.json",
"doi": "10_1002_anie_202500436",
"best_yield": 75,
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"best_entry_indices": [
"4"
],
"global_best_yield": 85,
"global_best_effective_score": 85,
"global_best_entry_indices": [
"9"
],
"total_entries_in_sou... |
10_1002_anie_202501806_si_19_table_0_q2 | single_varying | catalysts | [
"atmosphere",
"catalysts"
] | {
"reactants": [
{
"content": "N-hydroxyimine with methoxy substituent on phenyl ring",
"SMILES": "COc1ccc(C(C)=NO)cc1"
},
{
"content": "chalcone (α,β-unsaturated ketone)",
"SMILES": "O=CC=Cc1ccccc1"
}
],
"products": [
{
"content": "major isomer of pyridine produc... | [
{
"catalysts": [
{
"content": "CuOAc",
"SMILES": "CC(=O)[O][Cu]"
},
{
"content": "[Ru(bpz)3][PF6]2",
"SMILES": "F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1cnc(-c2ccnc(-c3ncccn3)n2)nc1"
}
]
},
{
"catalysts": [
{
"content": "CuO... | [
2
] | {
"source_file": "10_1002_anie_202501806_si_19_table_0.json",
"doi": "10_1002_anie_202501806",
"best_yield": 73,
"best_effective_score": 70.8529411765,
"best_entry_indices": [
"8"
],
"global_best_yield": 73,
"global_best_effective_score": 70.8529411765,
"global_best_entry_indices": [
"6",
... |
10_1002_anie_202501806_si_20_table_0_q3 | single_varying | solvents | [
"atmosphere",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "N-hydroxyimine with methoxy substituent on phenyl ring",
"SMILES": "COc1ccc(C(C)=NO)cc1"
},
{
"content": "chalcone (α,β-unsaturated ketone with two phenyl groups)",
"SMILES": "O=C/C=C/c1ccccc1"
}
],
"products": [
{
"content": "pyridi... | [
{
"solvents": [
{
"content": "DCE",
"SMILES": "ClCCCl"
}
]
},
{
"solvents": [
{
"content": "acetone",
"SMILES": "CC(C)=O"
}
]
},
{
"solvents": [
{
"content": "1,4-dioxane",
"SMILES": "C1COCCO1"
}
]
... | [
0
] | {
"source_file": "10_1002_anie_202501806_si_20_table_0.json",
"doi": "10_1002_anie_202501806",
"best_yield": 1,
"best_effective_score": 1,
"best_entry_indices": [
"7"
],
"global_best_yield": 82,
"global_best_effective_score": 79.5882352941,
"global_best_entry_indices": [
"1"
],
"total_entr... |
10_1002_anie_202501806_si_20_table_1_q1 | single_varying | catalysts | [
"catalysts",
"light_condition"
] | {
"reactants": [
{
"content": "N-hydroxyimine with methoxy substituent on phenyl ring",
"SMILES": "COc1ccc(C(C)=NO)cc1"
},
{
"content": "chalcone (α,β-unsaturated ketone with two phenyl groups)",
"SMILES": "O=CC=Cc1ccccc1"
}
],
"products": [
{
"content": "pyridine... | [
{
"catalysts": [
{
"content": "Cu(OAc)2",
"SMILES": "CC(=O)[O][Cu][O]C(C)=O"
}
]
},
{
"catalysts": [
{
"content": "[Cu(MeCN)4][BF4]",
"SMILES": "F[B-](F)(F)F.N#CC#N.N#CC#N.[Cu+]"
}
]
},
{
"catalysts": [
{
"content": "C... | [
5
] | {
"source_file": "10_1002_anie_202501806_si_20_table_1.json",
"doi": "10_1002_anie_202501806",
"best_yield": 82,
"best_effective_score": 79.5882352941,
"best_entry_indices": [
"8"
],
"global_best_yield": 82,
"global_best_effective_score": 79.5882352941,
"global_best_entry_indices": [
"8"
],
... |
10_1002_anie_202501806_si_21_table_0_q2 | single_varying | reagents | [
"atmosphere",
"reagents"
] | {
"reactants": [
{
"content": "N-hydroxyimine with methoxy substituent on phenyl ring",
"SMILES": "COc1ccc(C(C)=NO)cc1"
},
{
"content": "chalcone (α,β-unsaturated ketone with two phenyl groups)",
"SMILES": "O=CC=Cc1ccccc1"
}
],
"products": [
{
"content": "2,4-disu... | [
{
"reagents": [
{
"content": "N,N-diethylmethylamine",
"SMILES": "CCN(C)CC"
}
]
},
{
"reagents": []
},
{
"reagents": [
{
"content": "DMAP",
"SMILES": "CN(C)c1ccncc1"
}
]
},
{
"reagents": [
{
"content": "DIPEA",... | [
6
] | {
"source_file": "10_1002_anie_202501806_si_21_table_0.json",
"doi": "10_1002_anie_202501806",
"best_yield": 82,
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"best_entry_indices": [
"5"
],
"global_best_yield": 82,
"global_best_effective_score": 79.5882352941,
"global_best_entry_indices": [
"5"
],
... |
10_1002_anie_202501806_si_22_table_0_q2 | single_varying | light_condition | [
"atmosphere",
"light_condition",
"reagents"
] | {
"reactants": [
{
"content": "N-hydroxyimine with methoxy substituent on phenyl ring",
"SMILES": "COc1ccc(C(C)=NO)cc1"
},
{
"content": "chalcone (α,β-unsaturated ketone)",
"SMILES": "O=CC=Cc1ccccc1"
}
],
"products": [
{
"content": "2,3-diarylpyridine isomer",
... | [
{
"light_condition": [
{
"content": "450-465 nm",
"SMILES": ""
}
]
},
{
"light_condition": [
{
"content": "green LEDs (9W, 530-565 nm)",
"SMILES": ""
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202501806_si_22_table_0.json",
"doi": "10_1002_anie_202501806",
"best_yield": 82,
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"3"
],
"global_best_yield": 82,
"global_best_effective_score": 79.5882352941,
"global_best_entry_indices": [
"3"
],
... |
10_1002_anie_202501806_si_23_table_0_q4 | single_varying | reagents | [
"atmosphere",
"catalysts",
"light_condition",
"reagents"
] | {
"reactants": [
{
"content": "N-hydroxyimine with methoxy substituent on phenyl ring",
"SMILES": "COc1ccc(C(C)=NO)cc1"
},
{
"content": "chalcone (enone with two phenyl groups)",
"SMILES": "O=CC=Cc1ccccc1"
}
],
"products": [
{
"content": "2,3-disubstituted pyridin... | [
{
"reagents": [
{
"content": "DMIPA",
"SMILES": "CC(C)N(C)C"
},
{
"content": "DMP",
"SMILES": ""
}
]
},
{
"reagents": [
{
"content": "DMP",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202501806_si_23_table_0.json",
"doi": "10_1002_anie_202501806",
"best_yield": 82,
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"best_entry_indices": [
"1"
],
"global_best_yield": 82,
"global_best_effective_score": 79.5882352941,
"global_best_entry_indices": [
"1"
],
... |
10_1002_anie_202503056_si_19_table_0_q1 | single_varying | reaction_temperature | [
"reaction_temperature",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "3-phenylcyclobutanone",
"SMILES": "O=C1CC(c2ccccc2)C1"
}
],
"products": [
{
"content": "O-diphenylphosphinyl oxime of 3-phenylcyclobutanone",
"SMILES": "O=P(ON=C1CC(c2ccccc2)C1)(c1ccccc1)c1ccccc1"
}
],
"constant_conditions": {
"catalys... | [
{
"reaction_temperature": [
{
"content": "0 °C",
"SMILES": ""
}
]
},
{
"reaction_temperature": [
{
"content": "rt",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202503056_si_19_table_0.json",
"doi": "10_1002_anie_202503056",
"best_yield": 88,
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"best_entry_indices": [
"3"
],
"global_best_yield": 90,
"global_best_effective_score": 70.47,
"global_best_entry_indices": [
"3"
],
"total_entries... |
10_1002_anie_202503056_si_19_table_0_q2 | single_varying | reaction_time | [
"reaction_temperature",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "3-phenylcyclobutanone",
"SMILES": "O=C1CC(c2ccccc2)C1"
}
],
"products": [
{
"content": "O-diphenylphosphinyl oxime of 3-phenylcyclobutanone",
"SMILES": "O=P(ON=C1CC(c2ccccc2)C1)(c1ccccc1)c1ccccc1"
}
],
"constant_conditions": {
"catalys... | [
{
"reaction_time": [
{
"content": "24 h",
"SMILES": ""
}
]
},
{
"reaction_time": [
{
"content": "6 h",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202503056_si_19_table_0.json",
"doi": "10_1002_anie_202503056",
"best_yield": 87,
"best_effective_score": 70.47,
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"3"
],
"global_best_yield": 90,
"global_best_effective_score": 70.47,
"global_best_entry_indices": [
"3"
],
"total_entries... |
10_1002_anie_202503056_si_19_table_0_q3 | single_varying | reagents | [
"reaction_temperature",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "3-phenylcyclobutanone",
"SMILES": "O=C1CC(c2ccccc2)C1"
}
],
"products": [
{
"content": "O-diphenylphosphinyl oxime of 3-phenylcyclobutanone",
"SMILES": "O=P(ON=C1CC(c2ccccc2)C1)(c1ccccc1)c1ccccc1"
}
],
"constant_conditions": {
"catalys... | [
{
"reagents": [
{
"content": "DPPH",
"SMILES": "O=[N+]([O-])c1ccc(N(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1"
},
{
"content": "4 Å MS",
"SMILES": ""
}
]
},
{
"reagents": [
{
"content": "DPPH",
"SMILES": "O=[N+]([O... | [
1
] | {
"source_file": "10_1002_anie_202503056_si_19_table_0.json",
"doi": "10_1002_anie_202503056",
"best_yield": 79,
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"best_entry_indices": [
"6"
],
"global_best_yield": 90,
"global_best_effective_score": 70.47,
"global_best_entry_indices": [
"3"
],
"total_entries... |
10_1002_anie_202503056_si_19_table_0_q4 | single_varying | solvents | [
"reaction_temperature",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "3-phenylcyclobutanone",
"SMILES": "O=C1CC(c2ccccc2)C1"
}
],
"products": [
{
"content": "O-diphenylphosphinyl oxime of 3-phenylcyclobutanone",
"SMILES": "O=P(ON=C1CC(c2ccccc2)C1)(c1ccccc1)c1ccccc1"
}
],
"constant_conditions": {
"catalys... | [
{
"solvents": [
{
"content": "PhCF3",
"SMILES": "FC(F)(F)c1ccccc1"
}
]
},
{
"solvents": [
{
"content": "CH2Cl2",
"SMILES": "ClCCl"
}
]
},
{
"solvents": [
{
"content": "PhMe",
"SMILES": "Cc1ccccc1"
}
]... | [
2
] | {
"source_file": "10_1002_anie_202503056_si_19_table_0.json",
"doi": "10_1002_anie_202503056",
"best_yield": 90,
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"6"
],
"global_best_yield": 90,
"global_best_effective_score": 70.47,
"global_best_entry_indices": [
"3"
],
"total_entries... |
10_1002_anie_202503056_si_20_table_0_q1 | single_varying | catalysts | [
"catalysts",
"reagents"
] | {
"reactants": [
{
"content": "3-phenylcyclobutan-1-one",
"SMILES": "O=C1CC(c2ccccc2)C1"
}
],
"products": [
{
"content": "O-diphenylphosphinyl oxime of 3-phenylcyclobutan-1-one",
"SMILES": "O=P(ON=C1CC(c2ccccc2)C1)(c1ccccc1)c1ccccc1"
}
],
"constant_conditions": {
"r... | [
{
"catalysts": [
{
"content": "(S)-3,3'-SiPh3-BINOL-P",
"SMILES": ""
}
]
},
{
"catalysts": [
{
"content": "(S)-3,3'-C6F5-BINOL-P",
"SMILES": ""
}
]
},
{
"catalysts": []
},
{
"catalysts": [
{
"content": "Mg(OtBu... | [
4
] | {
"source_file": "10_1002_anie_202503056_si_20_table_0.json",
"doi": "10_1002_anie_202503056",
"best_yield": 96,
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"6"
],
"global_best_yield": 96,
"global_best_effective_score": 67.2,
"global_best_entry_indices": [
"6"
],
"total_entries_i... |
10_1002_anie_202503056_si_20_table_0_q2 | single_varying | reagents | [
"catalysts",
"reagents"
] | {
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{
"content": "3-phenylcyclobutan-1-one",
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{
"content": "O-diphenylphosphinyl oxime of 3-phenylcyclobutan-1-one",
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{
"content": "DPPH",
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... | [
0
] | {
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"6"
],
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10_1002_anie_202503056_si_20_table_1_q1 | single_varying | reaction_temperature | [
"reaction_temperature",
"reaction_time"
] | {
"reactants": [
{
"content": "3-phenylcyclobutan-1-one",
"SMILES": "O=C1CC(c2ccccc2)C1"
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{
"content": "O-diphenylphosphinyl oxime of 3-phenylcyclobutan-1-one",
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],
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"c... | [
{
"reaction_temperature": [
{
"content": "–33 °C",
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}
]
},
{
"reaction_temperature": [
{
"content": "–20 °C",
"SMILES": ""
}
]
}
] | [
1
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"2"
],
"total_entries_i... |
10_1002_anie_202503056_si_55_table_0_q1 | single_varying | reagents | [
"reagents",
"solvents"
] | {
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{
"content": "N-phosphinoyl azetidine with phenyl substituent on carbon",
"SMILES": "O=P(ON=C1CC(c2ccccc2)C1)(c1ccccc1)c1ccccc1"
}
],
"products": [
{
"content": "trans-2-phenylcyclopropanecarbonitrile",
"SMILES": "N#CC1CC1c1ccccc1"
}
],
"constant_condit... | [
{
"reagents": [
{
"content": "LiHMDS",
"SMILES": "C[Si](C)(C)N([Si](C)(C)C)[Si](C)(C)C.[Li+]"
}
]
},
{
"reagents": [
{
"content": "n-BuLi",
"SMILES": "[Li][CH2]CCC"
}
]
},
{
"reagents": [
{
"content": "KHMDS",
... | [
0
] | {
"source_file": "10_1002_anie_202503056_si_55_table_0.json",
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"4"
],
"total... |
10_1002_anie_202503056_si_55_table_0_q2 | single_varying | solvents | [
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "N-phosphinoyl azetidine with phenyl substituent on carbon",
"SMILES": "O=P(ON=C1CC(c2ccccc2)C1)(c1ccccc1)c1ccccc1"
}
],
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{
"content": "trans-2-phenylcyclopropanecarbonitrile",
"SMILES": "N#CC1CC1c1ccccc1"
}
],
"constant_condit... | [
{
"solvents": [
{
"content": "DMF",
"SMILES": "CN(C)C=O"
}
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},
{
"solvents": [
{
"content": "MeCN",
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}
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},
{
"solvents": [
{
"content": "PhMe",
"SMILES": "Cc1ccccc1"
}
]
},
{
... | [
5
] | {
"source_file": "10_1002_anie_202503056_si_55_table_0.json",
"doi": "10_1002_anie_202503056",
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"4"
],
"global_best_yield": 72,
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"global_best_entry_indices": [
"4"
],
... |
10_1002_anie_202503056_si_56_table_0_q1 | single_varying | reaction_temperature | [
"reaction_temperature",
"reaction_time",
"reagents"
] | {
"reactants": [
{
"content": "N-phosphinoyl imine with 4-fluorophenyl substituent on the cyclobutane ring",
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}
],
"products": [
{
"content": "cyclopropane nitrile with 4-fluorophenyl substituent",
"SMILES": "N#CC1CC1c1cc... | [
{
"reaction_temperature": [
{
"content": "–20 °C",
"SMILES": ""
}
]
},
{
"reaction_temperature": [
{
"content": "rt",
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}
]
},
{
"reaction_temperature": [
{
"content": "room temperature",
"SMILES": "... | [
3
] | {
"source_file": "10_1002_anie_202503056_si_56_table_0.json",
"doi": "10_1002_anie_202503056",
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"12"
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"global_best_entry_indices": [
"12"
],
"total_entri... |
10_1002_anie_202503056_si_56_table_0_q2 | single_varying | reaction_time | [
"reaction_temperature",
"reaction_time",
"reagents"
] | {
"reactants": [
{
"content": "N-phosphinoyl imine with 4-fluorophenyl substituent on the cyclobutane ring",
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],
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{
"content": "cyclopropane nitrile with 4-fluorophenyl substituent",
"SMILES": "N#CC1CC1c1cc... | [
{
"reaction_time": [
{
"content": "1 h",
"SMILES": ""
}
]
},
{
"reaction_time": [
{
"content": "0.5 h",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202503056_si_56_table_0.json",
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"global_best_entry_indices": [
"12"
],
"total_entri... |
10_1002_anie_202503056_si_56_table_0_q3 | single_varying | reagents | [
"reaction_temperature",
"reaction_time",
"reagents"
] | {
"reactants": [
{
"content": "N-phosphinoyl imine with 4-fluorophenyl substituent on the cyclobutane ring",
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}
],
"products": [
{
"content": "cyclopropane nitrile with 4-fluorophenyl substituent",
"SMILES": "N#CC1CC1c1cc... | [
{
"reagents": [
{
"content": "LiTMP",
"SMILES": "[Li+].c1ccc(N(c2ccccc2)[c-]2cccc2)cc1"
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]
},
{
"reagents": [
{
"content": "KOtPent",
"SMILES": "C[C-](C)C(C)C.[K+]"
}
]
},
{
"reagents": [
{
"content": "KHMDS",
... | [
4
] | {
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"doi": "10_1002_anie_202503056",
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"12"
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"total_entrie... |
10_1002_anie_202503056_si_57_table_0_q3 | single_varying | reaction_time | [
"cooling_heating_condition",
"reaction_temperature",
"reaction_time",
"reagents"
] | {
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{
"content": "4-(4-fluorophenyl)cyclobutan-1-one",
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}
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{
"content": "2-(4-fluorophenyl)cyclopropanecarbonitrile",
"SMILES": "N#CC1CC1c1ccc(F)cc1"
}
],
"constant_conditions": {
"catalysts": [
{
... | [
{
"reaction_time": [
{
"content": "5 min",
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]
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{
"reaction_time": [
{
"content": "3 h",
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}
]
},
{
"reaction_time": [
{
"content": "30 min",
"SMILES": ""
}
]
}
] | [
2
] | {
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"4"
],
"total_entries... |
10_1002_anie_202504012_si_9_table_0_q1 | single_varying | reaction_temperature | [
"reaction_temperature",
"speed"
] | {
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{
"content": "aniline",
"SMILES": "Nc1ccccc1"
},
{
"content": "(4-fluorophenyl)boronic acid",
"SMILES": "OB(O)c1ccc(F)cc1"
}
],
"products": [
{
"content": "4-fluorobiphenyl",
"SMILES": "Fc1ccc(-c2ccccc2)cc1"
}
],
"constant_conditions... | [
{
"reaction_temperature": [
{
"content": "95 °C",
"SMILES": ""
}
]
},
{
"reaction_temperature": [
{
"content": "75 °C",
"SMILES": ""
}
]
},
{
"reaction_temperature": [
{
"content": "105 °C",
"SMILES": ""
... | [
2
] | {
"source_file": "10_1002_anie_202504012_si_9_table_0.json",
"doi": "10_1002_anie_202504012",
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"2"
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"global_best_entry_indices": [
"1"
],
"total_entries_in_sou... |
10_1002_anie_202504137_si_18_table_0_q3 | single_varying | reagents | [
"reaction_temperature",
"reaction_time",
"reagents",
"solvents"
] | {
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{
"content": "skatole",
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},
{
"content": "Togni reagent 1",
"SMILES": "O=C1OI(C(F)(F)F)c2ccccc21"
}
],
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{
"content": "a",
"SMILES": "Cc1c(C(F)(F)F)[nH]c2ccccc12"
}
],
"constant_conditions": {... | [
{
"reagents": [
{
"content": "Grinded Celite in suspension",
"SMILES": ""
}
]
},
{
"reagents": [
{
"content": "Dry-grinded Celite",
"SMILES": ""
}
]
},
{
"reagents": [
{
"content": "wet-grinded Celite",
"SMILES... | [
0
] | {
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"2"
],
"total_entries_in_sour... |
10_1002_anie_202507632_si_20_table_0_q1 | single_varying | catalysts | [
"catalysts"
] | {
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{
"content": "1,3-dioxoisoindolin-2-yl 4-(4-chlorophenyl)cyclohexane-1-carboxylate",
"SMILES": "O=C(ON1C(=O)c2ccccc2C1=O)C1CCC(c2ccc(Cl)cc2)CC1"
}
],
"products": [
{
"content": "product 32 with fluorinated group",
"SMILES": "FCC1CCC(c2ccc(Cl)cc2)CC1"
}
],... | [
{
"catalysts": [
{
"content": "Ni(acac)2",
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},
{
"content": "fac-Ir(ppy)3",
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}
]
},
{
"catalysts": [
{
"content": "fac-Ir(ppy)3",
"SMILES": ""
}
]
... | [
0
] | {
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"doi": "10_1002_anie_202507632",
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"2"
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"global_best_entry_indices": [
"1"
],
"total_entri... |
10_1002_anie_202507632_si_7_table_0_q2 | single_varying | solvents | [
"ligand",
"solvents"
] | {
"reactants": [
{
"content": "N-hydroxyphthalimide ester substrate with dimethylphenyl ether moiety",
"SMILES": "Cc1ccc(C)c(OCCCC(C)(C)C(=O)ON2C(=O)c3ccccc3C2=O)c1"
}
],
"products": [
{
"content": "fluorinated product with dimethylphenyl ether moiety",
"SMILES": "Cc1ccc(C)c(OC... | [
{
"solvents": [
{
"content": "toluene",
"SMILES": "Cc1ccccc1"
}
]
},
{
"solvents": [
{
"content": "DMF",
"SMILES": "CN(C)C=O"
}
]
},
{
"solvents": [
{
"content": "MeOH",
"SMILES": "CO"
}
]
},
{
... | [
5
] | {
"source_file": "10_1002_anie_202507632_si_7_table_0.json",
"doi": "10_1002_anie_202507632",
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"4"
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"global_best_effective_score": 75,
"global_best_entry_indices": [
"4"
],
"total_entries_in_sou... |
10_1002_anie_202507632_si_9_table_0_q1 | single_varying | catalysts | [
"catalysts",
"ligand",
"light_condition",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "N-hydroxyphthalimide ester substrate with gem-dimethyl group and 2,6-dimethylphenoxy ether",
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}
],
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{
"content": "Fluoromethylated product with gem-dimethyl group bearing fluorom... | [
{
"catalysts": [
{
"content": "fac-Ir(ppy)3",
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},
{
"content": "Ni(acac)2",
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}
]
},
{
"catalysts": [
{
"content": "4CzIPN",
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0
] | {
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"global_best_entry_indices": [
"1"
],
"total_entries_in_sou... |
10_1002_anie_202507632_si_9_table_0_q2 | single_varying | ligand | [
"catalysts",
"ligand",
"light_condition",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "N-hydroxyphthalimide ester substrate with gem-dimethyl group and 2,6-dimethylphenoxy ether",
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}
],
"products": [
{
"content": "Fluoromethylated product with gem-dimethyl group bearing fluorom... | [
{
"ligand": [
{
"content": "KTp*",
"SMILES": ""
}
]
},
{
"ligand": [
{
"content": "KTp",
"SMILES": ""
}
]
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{
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},
{
"ligand": [
{
"content": "dtbpy",
"SMILES": "CC(C)(C)c1ccnc(-c2cc(C(C)(C)... | [
0
] | {
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"global_best_entry_indices": [
"1"
],
"total_entries_in_sou... |
10_1002_anie_202507632_si_9_table_0_q4 | single_varying | reaction_time | [
"catalysts",
"ligand",
"light_condition",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "N-hydroxyphthalimide ester substrate with gem-dimethyl group and 2,6-dimethylphenoxy ether",
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}
],
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{
"content": "Fluoromethylated product with gem-dimethyl group bearing fluorom... | [
{
"reaction_time": [
{
"content": "1 h",
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}
]
},
{
"reaction_time": [
{
"content": "2.5 h",
"SMILES": ""
}
]
}
] | [
0
] | {
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"1"
],
"total_entries_in_sou... |
10_1002_anie_202507632_si_9_table_0_q5 | single_varying | reagents | [
"catalysts",
"ligand",
"light_condition",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "N-hydroxyphthalimide ester substrate with gem-dimethyl group and 2,6-dimethylphenoxy ether",
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}
],
"products": [
{
"content": "Fluoromethylated product with gem-dimethyl group bearing fluorom... | [
{
"reagents": [
{
"content": "FCH2SO2Na",
"SMILES": ""
}
]
},
{
"reagents": []
},
{
"reagents": [
{
"content": "FCH2CO2Na",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202507632_si_9_table_0.json",
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"1"
],
"total_entries_in_sou... |
10_1002_anie_202507632_si_9_table_0_q6 | single_varying | solvents | [
"catalysts",
"ligand",
"light_condition",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "N-hydroxyphthalimide ester substrate with gem-dimethyl group and 2,6-dimethylphenoxy ether",
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}
],
"products": [
{
"content": "Fluoromethylated product with gem-dimethyl group bearing fluorom... | [
{
"solvents": [
{
"content": "acetone",
"SMILES": "CC(C)=O"
}
]
},
{
"solvents": [
{
"content": "DMA",
"SMILES": "CC(=O)N(C)C"
}
]
},
{
"solvents": [
{
"content": "MeCN",
"SMILES": "CC#N"
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202507632_si_9_table_0.json",
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"global_best_entry_indices": [
"1"
],
"total_entries_in_sou... |
10_1002_anie_202508301_si_8_table_0_q2 | single_varying | reagents | [
"atmosphere",
"reagents"
] | {
"reactants": [
{
"content": "4-fluorophenyl isobutyrate ester",
"SMILES": "CC(C)OC(=O)c1ccc(F)cc1"
}
],
"products": [
{
"content": "4-fluorophenyl isopropyl ether",
"SMILES": "CC(C)OCc1ccc(F)cc1"
}
],
"constant_conditions": {
"catalysts": [
{
"conten... | [
{
"reagents": [
{
"content": "TMDS",
"SMILES": "C[SiH](C)[SiH](C)C"
}
]
},
{
"reagents": [
{
"content": "(EtO)3SiH",
"SMILES": "CCO[SiH](OCC)OCC"
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202508301_si_8_table_0.json",
"doi": "10_1002_anie_202508301",
"best_yield": 100,
"best_effective_score": 91.3461538462,
"best_entry_indices": [
"1"
],
"global_best_yield": 100,
"global_best_effective_score": 91.3461538462,
"global_best_entry_indices": [
"1"
],... |
10_1002_anie_202508697_si_11_table_0_q2 | single_varying | Reaction_Type | [
"Constant_Quantity",
"Reaction_Type",
"atmosphere",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "4-methoxybenzyl alcohol",
"SMILES": "COc1ccc(CO)cc1"
},
{
"content": "diphenylsilane",
"SMILES": "c1ccc([SiH2]c2ccccc2)cc1"
}
],
"products": [
{
"content": "reduced product",
"SMILES": "COc1ccc(C)cc1"
}
],
"constant_con... | [
{
"Reaction_Type": []
},
{
"Reaction_Type": [
{
"content": "Separation Cell Reaction",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202508697_si_11_table_0.json",
"doi": "10_1002_anie_202508697",
"best_yield": 13,
"best_effective_score": 13,
"best_entry_indices": [
"2"
],
"global_best_yield": 43,
"global_best_effective_score": 43,
"global_best_entry_indices": [
"3"
],
"total_entries_in_so... |
10_1002_anie_202508697_si_11_table_0_q5 | single_varying | reagents | [
"Constant_Quantity",
"atmosphere",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "4-methoxybenzyl alcohol",
"SMILES": "COc1ccc(CO)cc1"
},
{
"content": "diphenylsilane",
"SMILES": "c1ccc([SiH2]c2ccccc2)cc1"
}
],
"products": [
{
"content": "reduced product",
"SMILES": "COc1ccc(C)cc1"
}
],
"constant_con... | [
{
"reagents": []
},
{
"reagents": [
{
"content": "nBu4NPF6",
"SMILES": "CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F"
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202508697_si_11_table_0.json",
"doi": "10_1002_anie_202508697",
"best_yield": 43,
"best_effective_score": 43,
"best_entry_indices": [
"3"
],
"global_best_yield": 43,
"global_best_effective_score": 43,
"global_best_entry_indices": [
"3"
],
"total_entries_in_so... |
10_1002_anie_202508697_si_5_table_0_q5 | single_varying | atmosphere | [
"Anode(+)",
"Cathode(-)",
"Constant_Quantity",
"atmosphere",
"reaction_temperature",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "4-methoxybenzyl alcohol",
"SMILES": "COc1ccc(CO)cc1"
}
],
"products": [
{
"content": "4-methoxybenzyl diphenylsilane",
"SMILES": "COc1ccc(C[Si](c2ccccc2)c2ccccc2)cc1"
}
],
"constant_conditions": {
"Constant_Current": [
{
... | [
{
"atmosphere": [
{
"content": "air",
"SMILES": ""
}
]
},
{
"atmosphere": [
{
"content": "N2",
"SMILES": ""
}
]
},
{
"atmosphere": [
{
"content": "air (no molecular sieves)",
"SMILES": ""
}
]
}
] | [
2
] | {
"source_file": "10_1002_anie_202508697_si_5_table_0.json",
"doi": "10_1002_anie_202508697",
"best_yield": 76,
"best_effective_score": 76,
"best_entry_indices": [
"17"
],
"global_best_yield": 92,
"global_best_effective_score": 92,
"global_best_entry_indices": [
"19",
"20"
],
"total_en... |
10_1002_anie_202508697_si_5_table_0_q7 | single_varying | reaction_time | [
"Anode(+)",
"Cathode(-)",
"Constant_Quantity",
"Reaction_Type",
"atmosphere",
"reaction_temperature",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "4-methoxybenzyl alcohol",
"SMILES": "COc1ccc(CO)cc1"
}
],
"products": [
{
"content": "4-methoxybenzyl diphenylsilane",
"SMILES": "COc1ccc(C[Si](c2ccccc2)c2ccccc2)cc1"
}
],
"constant_conditions": {
"Constant_Current": [
{
... | [
{
"reaction_time": [
{
"content": "3 h",
"SMILES": ""
}
]
},
{
"reaction_time": [
{
"content": "2 h",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202508697_si_5_table_0.json",
"doi": "10_1002_anie_202508697",
"best_yield": 92,
"best_effective_score": 92,
"best_entry_indices": [
"20"
],
"global_best_yield": 92,
"global_best_effective_score": 92,
"global_best_entry_indices": [
"19",
"20"
],
"total_en... |
10_1002_anie_202508697_si_5_table_0_q8 | single_varying | reagents | [
"Anode(+)",
"Cathode(-)",
"Constant_Quantity",
"atmosphere",
"reaction_temperature",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "4-methoxybenzyl alcohol",
"SMILES": "COc1ccc(CO)cc1"
}
],
"products": [
{
"content": "4-methoxybenzyl diphenylsilane",
"SMILES": "COc1ccc(C[Si](c2ccccc2)c2ccccc2)cc1"
}
],
"constant_conditions": {
"Constant_Current": [
{
... | [
{
"reagents": [
{
"content": "diphenylsilane",
"SMILES": "c1ccc([SiH2]c2ccccc2)cc1"
}
]
},
{
"reagents": [
{
"content": "diphenylsilane",
"SMILES": "c1ccc([SiH2]c2ccccc2)cc1"
},
{
"content": "H2O",
"SMILES": ""
}
... | [
0
] | {
"source_file": "10_1002_anie_202508697_si_5_table_0.json",
"doi": "10_1002_anie_202508697",
"best_yield": 76,
"best_effective_score": 76,
"best_entry_indices": [
"17"
],
"global_best_yield": 92,
"global_best_effective_score": 92,
"global_best_entry_indices": [
"19",
"20"
],
"total_en... |
10_1002_anie_202508697_si_5_table_0_q9 | single_varying | solvents | [
"Anode(+)",
"Cathode(-)",
"Constant_Quantity",
"Reaction_Type",
"atmosphere",
"reaction_temperature",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "4-methoxybenzyl alcohol",
"SMILES": "COc1ccc(CO)cc1"
}
],
"products": [
{
"content": "4-methoxybenzyl diphenylsilane",
"SMILES": "COc1ccc(C[Si](c2ccccc2)c2ccccc2)cc1"
}
],
"constant_conditions": {
"Constant_Current": [
{
... | [
{
"solvents": [
{
"content": "THF",
"SMILES": "C1CCOC1"
}
]
},
{
"solvents": [
{
"content": "DMF",
"SMILES": "CN(C)C=O"
}
]
},
{
"solvents": [
{
"content": "THF:DMF",
"SMILES": ""
}
]
}
] | [
2
] | {
"source_file": "10_1002_anie_202508697_si_5_table_0.json",
"doi": "10_1002_anie_202508697",
"best_yield": 70,
"best_effective_score": 70,
"best_entry_indices": [
"10"
],
"global_best_yield": 92,
"global_best_effective_score": 92,
"global_best_entry_indices": [
"19",
"20"
],
"total_en... |
10_1002_anie_202508697_si_6_table_0_q3 | single_varying | solvents | [
"Constant_Current",
"solvents"
] | {
"reactants": [
{
"content": "4-methoxybenzyl alcohol",
"SMILES": "COc1ccc(CO)cc1"
},
{
"content": "diphenylsilane",
"SMILES": "c1ccc([SiH2]c2ccccc2)cc1"
}
],
"products": [
{
"content": "4-methoxybenzyl(diphenyl)silane",
"SMILES": "COc1ccc(C[Si](c2ccccc2)c2... | [
{
"solvents": [
{
"content": "THF",
"SMILES": "C1CCOC1"
},
{
"content": "sulfolane",
"SMILES": "O=S1(=O)CCCC1"
}
]
},
{
"solvents": [
{
"content": "2-Me THF",
"SMILES": "CC1CCCO1"
},
{
"content": "DMPU"... | [
6
] | {
"source_file": "10_1002_anie_202508697_si_6_table_0.json",
"doi": "10_1002_anie_202508697",
"best_yield": 76,
"best_effective_score": 76,
"best_entry_indices": [
"1"
],
"global_best_yield": 76,
"global_best_effective_score": 76,
"global_best_entry_indices": [
"1"
],
"total_entries_in_sou... |
10_1002_anie_202508697_si_6_table_1_q1 | single_varying | Electrolyte | [
"Electrolyte",
"atmosphere",
"reagents"
] | {
"reactants": [
{
"content": "4-methoxybenzyl alcohol",
"SMILES": "COc1ccc(CO)cc1"
},
{
"content": "diphenylsilane",
"SMILES": "c1ccc([SiH2]c2ccccc2)cc1"
}
],
"products": [
{
"content": "4-methoxybenzyl(diphenyl)silane",
"SMILES": "COc1ccc(C[Si](c2ccccc2)c2... | [
{
"Electrolyte": [
{
"content": "nBu4NPF6 (0.05 M)",
"SMILES": ""
}
]
},
{
"Electrolyte": [
{
"content": "0.1 M KPF6",
"SMILES": ""
}
]
},
{
"Electrolyte": [
{
"content": "nBu4NPF6 (0.1 M)",
"SMILES": ""
... | [
2
] | {
"source_file": "10_1002_anie_202508697_si_6_table_1.json",
"doi": "10_1002_anie_202508697",
"best_yield": 66,
"best_effective_score": 66,
"best_entry_indices": [
"8"
],
"global_best_yield": 76,
"global_best_effective_score": 76,
"global_best_entry_indices": [
"7"
],
"total_entries_in_sou... |
10_1002_anie_202508697_si_6_table_1_q4 | single_varying | reagents | [
"Electrolyte",
"atmosphere",
"reagents"
] | {
"reactants": [
{
"content": "4-methoxybenzyl alcohol",
"SMILES": "COc1ccc(CO)cc1"
},
{
"content": "diphenylsilane",
"SMILES": "c1ccc([SiH2]c2ccccc2)cc1"
}
],
"products": [
{
"content": "4-methoxybenzyl(diphenyl)silane",
"SMILES": "COc1ccc(C[Si](c2ccccc2)c2... | [
{
"reagents": [
{
"content": "4 Å molecular sieves",
"SMILES": ""
}
]
},
{
"reagents": [
{
"content": "diphenylsilane",
"SMILES": "c1ccc([SiH2]c2ccccc2)cc1"
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202508697_si_6_table_1.json",
"doi": "10_1002_anie_202508697",
"best_yield": 70,
"best_effective_score": 70,
"best_entry_indices": [
"9"
],
"global_best_yield": 76,
"global_best_effective_score": 76,
"global_best_entry_indices": [
"7"
],
"total_entries_in_sou... |
10_1002_anie_202508697_si_7_table_0_q2 | single_varying | Electrolyte | [
"Constant_Quantity",
"Electrolyte",
"atmosphere",
"reaction_time",
"reagents"
] | {
"reactants": [
{
"content": "p-methoxy benzyl alcohol",
"SMILES": "COc1ccc(CO)cc1"
}
],
"products": [
{
"content": "silylated product",
"SMILES": "COc1ccc(C[Si](c2ccccc2)c2ccccc2)cc1"
}
],
"constant_conditions": {
"Anode(+)": [
{
"content": "glassy c... | [
{
"Electrolyte": [
{
"content": "nBu4NPF6 (0.2 M)",
"SMILES": ""
}
]
},
{
"Electrolyte": [
{
"content": "nBu4NPF6 (0.2 M, 2 equiv.)",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202508697_si_7_table_0.json",
"doi": "10_1002_anie_202508697",
"best_yield": 74,
"best_effective_score": 74,
"best_entry_indices": [
"1"
],
"global_best_yield": 92,
"global_best_effective_score": 92,
"global_best_entry_indices": [
"5"
],
"total_entries_in_sou... |
10_1002_anie_202508697_si_7_table_0_q3 | single_varying | atmosphere | [
"Constant_Quantity",
"Electrolyte",
"atmosphere",
"reaction_time",
"reagents"
] | {
"reactants": [
{
"content": "p-methoxy benzyl alcohol",
"SMILES": "COc1ccc(CO)cc1"
}
],
"products": [
{
"content": "silylated product",
"SMILES": "COc1ccc(C[Si](c2ccccc2)c2ccccc2)cc1"
}
],
"constant_conditions": {
"Anode(+)": [
{
"content": "glassy c... | [
{
"atmosphere": [
{
"content": "air, no MS",
"SMILES": ""
}
]
},
{
"atmosphere": [
{
"content": "air, no molecular sieves",
"SMILES": ""
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202508697_si_7_table_0.json",
"doi": "10_1002_anie_202508697",
"best_yield": 92,
"best_effective_score": 92,
"best_entry_indices": [
"5"
],
"global_best_yield": 92,
"global_best_effective_score": 92,
"global_best_entry_indices": [
"5"
],
"total_entries_in_sou... |
10_1002_anie_202509244_si_7_table_0_q2 | single_varying | solvents | [
"solvents"
] | {
"reactants": [
{
"content": "benzyl phenyl sulfide",
"SMILES": "c1ccc(CSc2ccccc2)cc1"
},
{
"content": "nitrobenzene",
"SMILES": "O=[N+]([O-])c1ccccc1"
}
],
"products": [
{
"content": "benzaldehyde",
"SMILES": "O=Cc1ccccc1"
}
],
"constant_conditions... | [
{
"solvents": [
{
"content": "iPr acetate",
"SMILES": "CC(=O)OC(C)C"
}
]
},
{
"solvents": [
{
"content": "CHCl3",
"SMILES": "ClC(Cl)Cl"
}
]
},
{
"solvents": [
{
"content": "DME",
"SMILES": "COCCOC"
}
... | [
16
] | {
"source_file": "10_1002_anie_202509244_si_7_table_0.json",
"doi": "10_1002_anie_202509244",
"best_yield": 44,
"best_effective_score": 44,
"best_entry_indices": [
"9"
],
"global_best_yield": 44,
"global_best_effective_score": 44,
"global_best_entry_indices": [
"9"
],
"total_entries_in_sou... |
10_1002_anie_202509470_si_5_table_0_q1 | single_varying | reaction_time | [
"reaction_time",
"reagents"
] | {
"reactants": [
{
"content": "sulfoxide substrate with alkene",
"SMILES": "C=CCC(CC)(CC)C[S@](=O)c1ccc(C)cc1"
},
{
"content": "bromodifluoroacetate reagent",
"SMILES": "CCOC(=O)C(F)(F)Br"
}
],
"products": [
{
"content": "difluoroalkylated product",
"SMILES"... | [
{
"reaction_time": [
{
"content": "20 h + 20 h (sequential addition)",
"SMILES": ""
}
]
},
{
"reaction_time": [
{
"content": "20 h + 20 h",
"SMILES": ""
}
]
},
{
"reaction_time": [
{
"content": "4+4+15 h",
"SMI... | [
5
] | {
"source_file": "10_1002_anie_202509470_si_5_table_0.json",
"doi": "10_1002_anie_202509470",
"best_yield": 66,
"best_effective_score": 66,
"best_entry_indices": [
"8"
],
"global_best_yield": 66,
"global_best_effective_score": 66,
"global_best_entry_indices": [
"8"
],
"total_entries_in_sou... |
10_1002_anie_202509470_si_5_table_1_q3 | single_varying | reagents | [
"catalysts",
"light_condition",
"reagents"
] | {
"reactants": [
{
"content": "sulfoxide substrate with alkene",
"SMILES": "C=CCC(CC)(CC)CS(C)(O)c1ccc(C)cc1"
},
{
"content": "bromodifluoroacetate reagent",
"SMILES": "CCOC(=O)C(F)(F)Br"
}
],
"products": [
{
"content": "difluoroalkylated product",
"SMILES":... | [
{
"reagents": [
{
"content": "BnBF3K",
"SMILES": "F[B-](F)(F)Cc1ccccc1.[K+]"
},
{
"content": "Li2CO3",
"SMILES": "O=C([O-])[O-].[Li+].[Li+]"
},
{
"content": "TEMPO",
"SMILES": "CC1(C)CCCC(C)(C)N1O"
}
]
},
{
"reagents... | [
1
] | {
"source_file": "10_1002_anie_202509470_si_5_table_1.json",
"doi": "10_1002_anie_202509470",
"best_yield": 30,
"best_effective_score": 30,
"best_entry_indices": [
"5"
],
"global_best_yield": 30,
"global_best_effective_score": 30,
"global_best_entry_indices": [
"5"
],
"total_entries_in_sou... |
10_1002_anie_202509658_si_7_table_0_q1 | single_varying | catalysts | [
"catalysts",
"light_condition",
"reaction_temperature"
] | {
"reactants": [
{
"content": "styrene",
"SMILES": "C=Cc1ccccc1"
},
{
"content": "ethyl nitroacetate",
"SMILES": "CCOC(=O)C[N+](=O)[O-]"
}
],
"products": [
{
"content": "isoxazole product",
"SMILES": "CCOC(=O)C1=NOC(c2ccccc2)C1"
}
],
"constant_condit... | [
{
"catalysts": [
{
"content": "Cu^II(dmp)2Cl2",
"SMILES": ""
}
]
},
{
"catalysts": [
{
"content": "(Ir[dF(CF3)ppy]2(dtbpy))PF6",
"SMILES": ""
}
]
},
{
"catalysts": [
{
"content": "4CzIPN",
"SMILES": "c1ccc2c(c1... | [
3
] | {
"source_file": "10_1002_anie_202509658_si_7_table_0.json",
"doi": "10_1002_anie_202509658",
"best_yield": 17,
"best_effective_score": 17,
"best_entry_indices": [
"3"
],
"global_best_yield": 22,
"global_best_effective_score": 22,
"global_best_entry_indices": [
"2"
],
"total_entries_in_sou... |
10_1002_anie_202509658_si_9_table_1_q1 | single_varying | light_condition | [
"light_condition",
"reaction_temperature",
"reaction_time"
] | {
"reactants": [
{
"content": "styrene",
"SMILES": "C=Cc1ccccc1"
},
{
"content": "ethyl nitroacetate",
"SMILES": "CCOC(=O)C[N+](=O)[O-]"
}
],
"products": [
{
"content": "isoxazole product",
"SMILES": "CCOC(=O)C1=NOC(c2ccccc2)C1"
}
],
"constant_condit... | [
{
"light_condition": [
{
"content": "455 nm",
"SMILES": ""
}
]
},
{
"light_condition": [
{
"content": "455 nm, Blue LED-Schlenk setup",
"SMILES": ""
}
]
},
{
"light_condition": [
{
"content": "Blue LED-Schlenk setup, 4... | [
2
] | {
"source_file": "10_1002_anie_202509658_si_9_table_1.json",
"doi": "10_1002_anie_202509658",
"best_yield": 76,
"best_effective_score": 76,
"best_entry_indices": [
"3"
],
"global_best_yield": 76,
"global_best_effective_score": 76,
"global_best_entry_indices": [
"3"
],
"total_entries_in_sou... |
10_1002_anie_202509658_si_9_table_1_q2 | single_varying | reaction_temperature | [
"light_condition",
"reaction_temperature",
"reaction_time"
] | {
"reactants": [
{
"content": "styrene",
"SMILES": "C=Cc1ccccc1"
},
{
"content": "ethyl nitroacetate",
"SMILES": "CCOC(=O)C[N+](=O)[O-]"
}
],
"products": [
{
"content": "isoxazole product",
"SMILES": "CCOC(=O)C1=NOC(c2ccccc2)C1"
}
],
"constant_condit... | [
{
"reaction_temperature": [
{
"content": "r.t.",
"SMILES": ""
}
]
},
{
"reaction_temperature": [
{
"content": "−20 °C",
"SMILES": ""
}
]
},
{
"reaction_temperature": [
{
"content": "0 °C",
"SMILES": ""
}
... | [
0
] | {
"source_file": "10_1002_anie_202509658_si_9_table_1.json",
"doi": "10_1002_anie_202509658",
"best_yield": 43,
"best_effective_score": 43,
"best_entry_indices": [
"2"
],
"global_best_yield": 76,
"global_best_effective_score": 76,
"global_best_entry_indices": [
"3"
],
"total_entries_in_sou... |
10_1002_anie_202509658_si_9_table_1_q3 | single_varying | reaction_time | [
"light_condition",
"reaction_temperature",
"reaction_time"
] | {
"reactants": [
{
"content": "styrene",
"SMILES": "C=Cc1ccccc1"
},
{
"content": "ethyl nitroacetate",
"SMILES": "CCOC(=O)C[N+](=O)[O-]"
}
],
"products": [
{
"content": "isoxazole product",
"SMILES": "CCOC(=O)C1=NOC(c2ccccc2)C1"
}
],
"constant_condit... | [
{
"reaction_time": [
{
"content": "10 h",
"SMILES": ""
}
]
},
{
"reaction_time": [
{
"content": "48 h",
"SMILES": ""
}
]
},
{
"reaction_time": [
{
"content": "22 h",
"SMILES": ""
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202509658_si_9_table_1.json",
"doi": "10_1002_anie_202509658",
"best_yield": 50,
"best_effective_score": 50,
"best_entry_indices": [
"5"
],
"global_best_yield": 76,
"global_best_effective_score": 76,
"global_best_entry_indices": [
"3"
],
"total_entries_in_sou... |
10_1002_anie_202510715_si_3_table_0_q4 | single_varying | solvents | [
"atmosphere",
"light_condition",
"reaction_time",
"solvents"
] | {
"reactants": [
{
"content": "1-bromo-2-methylprop-1-ene",
"SMILES": "CC(C)=CBr"
},
{
"content": "ethyl 3-mercaptopropanoate",
"SMILES": "CCOC(=O)CCS"
}
],
"products": [
{
"content": "product",
"SMILES": "CCOC(=O)CCSC=C(C)C"
}
],
"constant_condition... | [
{
"solvents": [
{
"content": "DMSO",
"SMILES": "CS(C)=O"
}
]
},
{
"solvents": [
{
"content": "DMF",
"SMILES": "CN(C)C=O"
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202510715_si_3_table_0.json",
"doi": "10_1002_anie_202510715",
"best_yield": 65,
"best_effective_score": 65,
"best_entry_indices": [
"2"
],
"global_best_yield": 74,
"global_best_effective_score": 74,
"global_best_entry_indices": [
"4"
],
"total_entries_in_sou... |
10_1002_anie_202510715_si_5_table_0_q3 | single_varying | reagents | [
"atmosphere",
"light_condition",
"reagents"
] | {
"reactants": [
{
"content": "2-bromoprop-1-ene",
"SMILES": "C=C(C)Br"
},
{
"content": "indole",
"SMILES": "c1ccc2[nH]ccc2c1"
}
],
"products": [
{
"content": "N-allyl indole product",
"SMILES": "C=C(C)n1ccc2ccccc21"
}
],
"constant_conditions": {
... | [
{
"reagents": [
{
"content": "tBuNH2",
"SMILES": "CC(C)(C)N"
}
]
},
{
"reagents": [
{
"content": "TMG",
"SMILES": "CN(C)C(=N)N(C)C"
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202510715_si_5_table_0.json",
"doi": "10_1002_anie_202510715",
"best_yield": 65,
"best_effective_score": 65,
"best_entry_indices": [
"4"
],
"global_best_yield": 65,
"global_best_effective_score": 65,
"global_best_entry_indices": [
"4"
],
"total_entries_in_sou... |
10_1002_anie_202510715_si_6_table_0_q3 | single_varying | reaction_time | [
"atmosphere",
"light_condition",
"reaction_time"
] | {
"reactants": [
{
"content": "2-bromoprop-1-ene",
"SMILES": "C=C(C)Br"
},
{
"content": "indole",
"SMILES": "c1ccc2[nH]ccc2c1"
}
],
"products": [
{
"content": "N-alkenylated indole product",
"SMILES": "C=C(C)n1ccc2ccccc21"
}
],
"constant_conditions":... | [
{
"reaction_time": [
{
"content": "48h total (24h initial, then 24h after second TMG addition)",
"SMILES": ""
}
]
},
{
"reaction_time": [
{
"content": "48h total (24h initial + 24h after second TMG addition)",
"SMILES": ""
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202510715_si_6_table_0.json",
"doi": "10_1002_anie_202510715",
"best_yield": 79,
"best_effective_score": 79,
"best_entry_indices": [
"5"
],
"global_best_yield": 79,
"global_best_effective_score": 79,
"global_best_entry_indices": [
"5"
],
"total_entries_in_sou... |
10_1002_anie_202512018_si_62_table_0_q1 | single_varying | atmosphere | [
"atmosphere",
"reaction_temperature",
"reagents"
] | {
"reactants": [
{
"content": "housane ketone with phenylbutyl substituent",
"SMILES": "O=C(CCCc1ccccc1)C12CCC1C2"
}
],
"products": [
{
"content": "exo product with nitrile substituent",
"SMILES": "N#CC1CC2CCC1(C(=O)CCCc1ccccc1)C2"
}
],
"constant_conditions": {
"cat... | [
{
"atmosphere": [
{
"content": "N2",
"SMILES": ""
}
]
},
{
"atmosphere": [
{
"content": "N2 inlet line removed after cooling and prior to addition of SmI2",
"SMILES": ""
}
]
},
{
"atmosphere": [
{
"content": "N2 inlet ... | [
0
] | {
"source_file": "10_1002_anie_202512018_si_62_table_0.json",
"doi": "10_1002_anie_202512018",
"best_yield": 99,
"best_effective_score": 72.9473684211,
"best_entry_indices": [
"1"
],
"global_best_yield": 99,
"global_best_effective_score": 80,
"global_best_entry_indices": [
"7"
],
"total_en... |
10_1002_anie_202512018_si_62_table_0_q2 | single_varying | reaction_temperature | [
"atmosphere",
"reaction_temperature",
"reagents"
] | {
"reactants": [
{
"content": "housane ketone with phenylbutyl substituent",
"SMILES": "O=C(CCCc1ccccc1)C12CCC1C2"
}
],
"products": [
{
"content": "exo product with nitrile substituent",
"SMILES": "N#CC1CC2CCC1(C(=O)CCCc1ccccc1)C2"
}
],
"constant_conditions": {
"cat... | [
{
"reaction_temperature": [
{
"content": "0 °C",
"SMILES": ""
}
]
},
{
"reaction_temperature": [
{
"content": "-10 °C",
"SMILES": ""
}
]
},
{
"reaction_temperature": [
{
"content": "-20 °C",
"SMILES": ""
... | [
1
] | {
"source_file": "10_1002_anie_202512018_si_62_table_0.json",
"doi": "10_1002_anie_202512018",
"best_yield": 99,
"best_effective_score": 72.9473684211,
"best_entry_indices": [
"1"
],
"global_best_yield": 99,
"global_best_effective_score": 80,
"global_best_entry_indices": [
"7"
],
"total_en... |
10_1002_anie_202512018_si_62_table_0_q3 | single_varying | reagents | [
"atmosphere",
"reaction_temperature",
"reagents"
] | {
"reactants": [
{
"content": "housane ketone with phenylbutyl substituent",
"SMILES": "O=C(CCCc1ccccc1)C12CCC1C2"
}
],
"products": [
{
"content": "exo product with nitrile substituent",
"SMILES": "N#CC1CC2CCC1(C(=O)CCCc1ccccc1)C2"
}
],
"constant_conditions": {
"cat... | [
{
"reagents": [
{
"content": "acrylonitrile",
"SMILES": "C=CC#N"
},
{
"content": "degassed H2O",
"SMILES": "O"
}
]
},
{
"reagents": [
{
"content": "acrylonitrile",
"SMILES": "C=CC#N"
}
]
}
] | [
0
] | {
"source_file": "10_1002_anie_202512018_si_62_table_0.json",
"doi": "10_1002_anie_202512018",
"best_yield": 99,
"best_effective_score": 80,
"best_entry_indices": [
"7"
],
"global_best_yield": 99,
"global_best_effective_score": 80,
"global_best_entry_indices": [
"7"
],
"total_entries_in_so... |
10_1002_anie_202512896_si_14_table_0_q1 | single_varying | reaction_temperature | [
"reaction_temperature",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "carbamate with phenyl group, two Bpin groups, and diethylamino group",
"SMILES": "CCN(CC)C(=O)OC(CCCC(CB1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1)c1ccccc1"
}
],
"products": [
{
"content": "cyclopentane with phenyl, two Bpin groups",
"SMILES": "CC1(C)... | [
{
"reaction_temperature": [
{
"content": "−40 °C",
"SMILES": ""
}
]
},
{
"reaction_temperature": [
{
"content": "−78 °C",
"SMILES": ""
}
]
},
{
"reaction_temperature": [
{
"content": "−60 °C",
"SMILES": ""
... | [
1
] | {
"source_file": "10_1002_anie_202512896_si_14_table_0.json",
"doi": "10_1002_anie_202512896",
"best_yield": 91,
"best_effective_score": 84.5,
"best_entry_indices": [
"1"
],
"global_best_yield": 92,
"global_best_effective_score": 85.4285714286,
"global_best_entry_indices": [
"15"
],
"total... |
10_1002_anie_202512896_si_14_table_0_q2 | single_varying | reaction_time | [
"reaction_temperature",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "carbamate with phenyl group, two Bpin groups, and diethylamino group",
"SMILES": "CCN(CC)C(=O)OC(CCCC(CB1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1)c1ccccc1"
}
],
"products": [
{
"content": "cyclopentane with phenyl, two Bpin groups",
"SMILES": "CC1(C)... | [
{
"reaction_time": [
{
"content": "30 min",
"SMILES": ""
}
]
},
{
"reaction_time": [
{
"content": "2 h",
"SMILES": ""
}
]
},
{
"reaction_time": [
{
"content": "10 min",
"SMILES": ""
}
]
},
{
"... | [
4
] | {
"source_file": "10_1002_anie_202512896_si_14_table_0.json",
"doi": "10_1002_anie_202512896",
"best_yield": 92,
"best_effective_score": 85.4285714286,
"best_entry_indices": [
"15"
],
"global_best_yield": 92,
"global_best_effective_score": 85.4285714286,
"global_best_entry_indices": [
"15"
]... |
10_1002_anie_202512896_si_14_table_0_q3 | single_varying | reagents | [
"reaction_temperature",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "carbamate with phenyl group, two Bpin groups, and diethylamino group",
"SMILES": "CCN(CC)C(=O)OC(CCCC(CB1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1)c1ccccc1"
}
],
"products": [
{
"content": "cyclopentane with phenyl, two Bpin groups",
"SMILES": "CC1(C)... | [
{
"reagents": [
{
"content": "LiTMP·Et2O",
"SMILES": "CC(C)(C)c1cccc(C(C)(C)C)c1.CCOCC.[Li+]"
}
]
},
{
"reagents": [
{
"content": "LDA",
"SMILES": "[CH2-]N(C(C)C)C(C)C.[Li+]"
}
]
},
{
"reagents": [
{
"content": "LiTMP·... | [
2
] | {
"source_file": "10_1002_anie_202512896_si_14_table_0.json",
"doi": "10_1002_anie_202512896",
"best_yield": 91,
"best_effective_score": 84.5,
"best_entry_indices": [
"1"
],
"global_best_yield": 92,
"global_best_effective_score": 85.4285714286,
"global_best_entry_indices": [
"15"
],
"total... |
10_1002_anie_202512896_si_14_table_0_q4 | single_varying | solvents | [
"reaction_temperature",
"reaction_time",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "carbamate with phenyl group, two Bpin groups, and diethylamino group",
"SMILES": "CCN(CC)C(=O)OC(CCCC(CB1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1)c1ccccc1"
}
],
"products": [
{
"content": "cyclopentane with phenyl, two Bpin groups",
"SMILES": "CC1(C)... | [
{
"solvents": [
{
"content": "TBME",
"SMILES": "COC(C)(C)C"
}
]
},
{
"solvents": [
{
"content": "Et2O",
"SMILES": "CCOCC"
}
]
},
{
"solvents": [
{
"content": "THF",
"SMILES": "C1CCOC1"
}
]
}
] | [
1
] | {
"source_file": "10_1002_anie_202512896_si_14_table_0.json",
"doi": "10_1002_anie_202512896",
"best_yield": 91,
"best_effective_score": 84.5,
"best_entry_indices": [
"1"
],
"global_best_yield": 92,
"global_best_effective_score": 85.4285714286,
"global_best_entry_indices": [
"15"
],
"total... |
10_1002_anie_202515252_si_31_table_1_q1 | single_varying | Constant_Current | [
"Constant_Current",
"Electrolyte",
"reagents",
"speed"
] | {
"reactants": [
{
"content": "nitramine 1c (0.075 M)",
"SMILES": "O=[N+]([O-])N1CCCC1"
}
],
"products": [
{
"content": "alkoxylated product 34",
"SMILES": "O=[N+]([O-])N1CCCC1OCC(F)(F)F"
}
],
"constant_conditions": {
"Anode(+)": [
{
"content": "GC",
... | [
{
"Constant_Current": [
{
"content": "4 mA",
"SMILES": ""
}
]
},
{
"Constant_Current": [
{
"content": "16 mA",
"SMILES": ""
}
]
},
{
"Constant_Current": [
{
"content": "8 mA",
"SMILES": ""
}
]
},
... | [
2
] | {
"source_file": "10_1002_anie_202515252_si_31_table_1.json",
"doi": "10_1002_anie_202515252",
"best_yield": 76,
"best_effective_score": 76,
"best_entry_indices": [
"7"
],
"global_best_yield": 88,
"global_best_effective_score": 88,
"global_best_entry_indices": [
"1",
"15"
],
"total_ent... |
10_1002_anie_202515252_si_31_table_1_q2 | single_varying | Electrolyte | [
"Constant_Current",
"Electrolyte",
"reagents",
"speed"
] | {
"reactants": [
{
"content": "nitramine 1c (0.075 M)",
"SMILES": "O=[N+]([O-])N1CCCC1"
}
],
"products": [
{
"content": "alkoxylated product 34",
"SMILES": "O=[N+]([O-])N1CCCC1OCC(F)(F)F"
}
],
"constant_conditions": {
"Anode(+)": [
{
"content": "GC",
... | [
{
"Electrolyte": [
{
"content": "TBACIO4 (0.005 M)",
"SMILES": ""
}
]
},
{
"Electrolyte": [
{
"content": "TBACIO4 (0.100 M)",
"SMILES": ""
}
]
},
{
"Electrolyte": [
{
"content": "TBACIO4 (0.020 M)",
"SMILES": "... | [
2
] | {
"source_file": "10_1002_anie_202515252_si_31_table_1.json",
"doi": "10_1002_anie_202515252",
"best_yield": 88,
"best_effective_score": 88,
"best_entry_indices": [
"15"
],
"global_best_yield": 88,
"global_best_effective_score": 88,
"global_best_entry_indices": [
"1",
"15"
],
"total_en... |
10_1002_anie_202515252_si_3_table_0_q1 | single_varying | Anode(+) | [
"Anode(+)",
"Constant_Current",
"Constant_Quantity",
"reaction_temperature",
"reagents",
"solvents"
] | {
"reactants": [
{
"content": "N-nitroso-2-azabicyclo[3.3.1]nonane",
"SMILES": "O=[N+]([O-])N1CC2CCCC2C1"
},
{
"content": "azole",
"SMILES": "c1cn[nH]c1"
}
],
"products": [
{
"content": "N-nitroso azolated product 3",
"SMILES": "O=[N+]([O-])N1CC2CCCC2C1n1ccc... | [
{
"Anode(+)": [
{
"content": "GC",
"SMILES": ""
}
]
},
{
"Anode(+)": [
{
"content": "RVC",
"SMILES": ""
}
]
},
{
"Anode(+)": [
{
"content": "Pt",
"SMILES": ""
}
]
}
] | [
2
] | {
"source_file": "10_1002_anie_202515252_si_3_table_0.json",
"doi": "10_1002_anie_202515252",
"best_yield": 65,
"best_effective_score": 61.9047619048,
"best_entry_indices": [
"7"
],
"global_best_yield": 65,
"global_best_effective_score": 61.9047619048,
"global_best_entry_indices": [
"7",
"... |
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