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stringlengths 306
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|---|---|
Using tert-butyl 5-(5-(3-cyano-4-isopropoxyphenyl)-1,2,4-oxadiazol-3-yl)-3,4-dihydroisoquinoline-2(1H)-carboxylate to produce 2-isopropoxy-5-(3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl)benzonitrile, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["C1COCCO1", "CO"], "agent": ["Cl"]} |
Using 4,4-dimethylthiochromane, acetylchloride to produce 1-(4,4-dimethylthiochroman-6-yl)ethan-1-one, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["S=C=S"], "agent": ["[Al+3]", "[Cl-]"]} |
Using (5-chloro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(2-(methylthio)pyrimidin-5-yl)methanol to produce 5-chloro-3-((2-(methylthio)pyrimidin-5-yl)methyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O=C(O)C(F)(F)F", "ClCCl"], "agent": ["CC[SiH](CC)CC"]} |
Using 2-chloro-4-(trifluoromethyl)pyrimidine, 2-chloro-4-((2-methyl-1H-imidazol-4-yl)ethynyl)pyridine to produce 2-(4-((2-chloropyridin-4-yl)ethynyl)-2-methyl-1H-imidazol-1-yl)-4-(trifluoromethyl)pyrimidine, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CN(C)C=O"], "agent": ["O=C([O-])[O-]", "[K+]"]} |
Using 4-(5-(3-chloro-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid, imidazolidin-4-one to produce 1-(4-(5-(3-chloro-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)imidazolidin-4-one, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CN(C)C=O", "CCN(C(C)C)C(C)C"], "agent": ["F[P-](F)(F)(F)(F)F", "CN(C)C(On1nnc2cccnc21)=[N+](C)C", "Cl"]} |
Using 2-oxoacetic acid, (4-(trifluoromethyl)phenyl)hydrazine to produce 2-(2-(4-(trifluoromethyl)phenyl)hydrazineylidene)acetic acid, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O"], "agent": ["Cl"]} |
Using 8-(pyrimidin-2-yl)-5,8-diazaspiro[4.5]decan-5-ium, 8-azaspiro[4.5]decane-7,9-dione to produce 8-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)-8-azaspiro[4.5]decane-7,9-dione, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CN(C)C=O"], "agent": ["[Br-]", "O=C([O-])[O-]", "[K+]"]} |
Using C[S+](C)(C)=O, 2-hydroxy-3-methylbenzaldehyde to produce 7-methyl-2,3-dihydrobenzofuran-3-ol, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["C1CCOC1"], "agent": ["[Cl-]", "[Na+]", "[H-]"]} |
Using 2,2-difluoroacetic acid, (S)-5-(aminomethyl)-3-(3-fluoro-4-iodophenyl)oxazolidin-2-one to produce (S)-2,2-difluoro-N-((3-(3-fluoro-4-iodophenyl)-2-oxooxazolidin-5-yl)methyl)acetamide, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["ClCCl", "CCN(C(C)C)C(C)C"], "agent": ["CCN=C=NCCCN(C)C"]} |
Using n,n-dimethylformamide, 5-(6-chloro-1H-indol-2-yl)nicotinaldehyde to produce 5-(6-chloro-1-methyl-1H-indol-2-yl)nicotinaldehyde, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O"], "agent": ["[Na+]", "[H-]"]} |
Using tributyl(phenyl)stannane, methyl 1-(benzo[d][1,3]dioxol-5-yl)-3-(4-methoxy-2-(((trifluoromethyl)sulfonyl)oxy)phenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate to produce methyl 1-(benzo[d][1,3]dioxol-5-yl)-3-(5-methoxy-[1,1'-biphenyl]-2-yl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["C1COCCO1", "CCOC(C)=O"], "agent": ["[Cl-]", "[Li+]", "c1ccc([P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)cc1"]} |
Using 4-hydrazineylbenzenesulfonamide, 3,6-dihydropyrrolo[3,2-e]indazole-7,8-dione to produce 4-(2-(7-oxo-6,7-dihydropyrrolo[3,2-e]indazol-8(3H)-ylidene)hydrazineyl)benzenesulfonamide, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CCOC(C)=O", "O"], "agent": ["Cl"]} |
Using pyrazin-2-amine, 2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione to produce 2,6-di-tert-butyl-4-(pyrazin-2-ylimino)cyclohexa-2,5-dien-1-one, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CC(Cl)Cl", "c1ccncc1"], "agent": ["[Al+3]", "[Cl-]"]} |
Using 6-nitrobenzo[d]thiazol-2-amine to produce benzo[d]thiazole-2,6-diamine, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["C1CCOC1"], "agent": ["[Ni]"]} |
Using N,O-dimethylhydroxylamine, 2-(4-(tert-butoxycarbonyl)piperazin-1-yl)pyrimidine-5-carboxylic acid to produce tert-butyl 4-(5-(methoxy(methyl)carbamoyl)pyrimidin-2-yl)piperazine-1-carboxylate, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["ClCCl", "CCN(CC)CC"], "agent": ["CCN=C=NCCCN(C)C", "On1nnc2ccccc21"]} |
Using cyanide, 4-bromo-1-(bromomethyl)-2-(trifluoromethyl)benzene to produce 2-(4-bromo-2-(trifluoromethyl)phenyl)acetonitrile, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CCO", "O"], "agent": ["[K+]"]} |
Using ethyl 3-amino-1H-pyrazole-4-carboxylate, 1-(chloromethyl)-4-methoxybenzene to produce ethyl 3-amino-1-(4-methoxybenzyl)-1H-pyrazole-4-carboxylate, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CC#N"], "agent": ["O=C([O-])[O-]", "[K+]"]} |
Using methyl 3,5-bis(methoxymethoxy)benzoate to produce (3,5-bis(methoxymethoxy)phenyl)methanol, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CCOCC"], "agent": ["[Al+3]", "[Li+]", "[H-]"]} |
Using 4-nitrobenzyl (5R)-6-(acetoxy(5-methyl-7,8-dihydro-6H-cyclopenta[e][1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate to produce (R,Z)-6-((5-methyl-7,8-dihydro-6H-cyclopenta[e][1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CC#N", "C1CCOC1"], "agent": ["O=P([O-])([O-])[O-]", "[Pd]"]} |
Using 4-(trifluoromethyl)benzaldehyde oxime to produce (4-(trifluoromethyl)phenyl)methanamine, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CO"], "agent": ["[H][H]", "[Pd]"]} |
Using ethyl 4,4,4-trifluoro-3-oxobutanoate, phenylhydrazine to produce 1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-ol, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CO"], "agent": ["C", "Cl"]} |
Using benzyl (6-(4-chlorobenzyl)-1-((2,4-dichlorophenyl)sulfonyl)-8-isopropyl-4,7-dioxooctahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl)carbamate to produce 3-amino-6-(4-chlorobenzyl)-1-((2,4-dichlorophenyl)sulfonyl)-8-isopropylhexahydro-4H-pyrazino[1,2-a]pyrimidine-4,7(6H)-dione, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CC#N", "CO"], "agent": ["C[Si](C)(C)I"]} |
Using methyl (R)-3-hydroxy-4-(4-(2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl)piperazin-1-yl)-4-oxobutanoate to produce (R)-3-hydroxy-4-(4-(2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl)piperazin-1-yl)-4-oxobutanoic acid, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O", "C1CCOC1"], "agent": ["[Li]O"]} |
Using (S)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 2-hydroxyisoindoline-1,3-dione to produce 1,3-dioxoisoindolin-2-yl (S)-2-(6-methoxynaphthalen-2-yl)propanoate, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CN(C)C=O", "ClCCl"], "agent": ["CCN=C=NCCCN(C)C", "Cl"]} |
Using tert-butyl (1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)carbamate to produce 1-(tetrahydro-2H-pyran-4-yl)piperidin-4-amine, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["C1COCCO1", "CO"], "agent": ["Cl"]} |
Using dimethyldisulfide, 4-chloro-3-fluorobenzoic acid to produce 4-chloro-3-fluoro-2-(methylthio)benzoic acid, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["C1CCOC1"], "agent": ["[Li]CCCC", "Cl"]} |
Using ethyl 2-acetyl-4,6,6,6-tetrachloro-3,3-dimethylhexanoate to produce ethyl 1-acetyl-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CCO"], "agent": ["Cl", "[OH-]", "[Ba+2]"]} |
Using 4-aminobutanoic acid, benzyl carbonochloridate to produce 4-(((benzyloxy)carbonyl)amino)butanoic acid, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O", "CC(C)=O"], "agent": ["[Na+]", "O=C([O-])O"]} |
Using 5,6,7,8-tetrahydroquinolin-8-ol to produce 6,7-dihydroquinolin-8(5H)-one, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["ClCCl"], "agent": ["O=[Mn]=O"]} |
Using tert-butylchlorodimethylsilane, 2-(4-hydroxyphenyl)acetonitrile to produce 2-(4-((tert-butyldimethylsilyl)oxy)phenyl)acetonitrile, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CN(C)C=O", "CCOCC"], "agent": ["c1c[nH]cn1"]} |
Using carbonate, 6-hydroxy-3,4-dihydroquinolin-2(1H)-one to produce 6-methoxy-3,4-dihydroquinolin-2(1H)-one, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CC#N"], "agent": ["[K+]"]} |
Using terephthalic acid to produce terephthalate, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CCO", "c1ccccc1"], "agent": ["CCCC[N+](CCCC)(CCCC)CCCC", "[OH-]"]} |
Using 4-bromobutanenitrile, 3-(piperidin-1-ylmethyl)phenol to produce 4-(3-(piperidin-1-ylmethyl)phenoxy)butanenitrile, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["C1CCOC1"], "agent": ["[Na+]", "[H-]"]} |
Using 1-(3-fluorobenzyl)-5-nitro-1H-indazole to produce 1-(3-fluorobenzyl)-1H-indazol-5-amine, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CO"], "agent": ["[Pd]"]} |
Using tert-butyl (1-(2-hydroxyethyl)piperidin-4-yl)carbamate to produce 2-(4-aminopiperidin-1-yl)ethan-1-ol, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CCO"], "agent": ["Cl"]} |
Using morpholine, 5-bromo-2-fluorobenzaldehyde to produce 4-(5-bromo-2-fluorobenzyl)morpholine, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CC(=O)O", "ClCCCl"], "agent": ["[Na+]", "[Na]", "O=C([O-])O"]} |
Using 6-((3-fluorophenyl)(hydroxy)methyl)-1-isobutyl-3-methylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione to produce 6-(3-fluorobenzyl)-1-isobutyl-3-methylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O=C(O)C(F)(F)F"], "agent": ["[Na+]", "CC[SiH](CC)CC", "[OH-]"]} |
Using (2-butyl-1-(2-chlorobenzyl)-1H-imidazol-5-yl)methanol to produce 2-butyl-1-(2-chlorobenzyl)-1H-imidazole-5-carbaldehyde, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["Cc1ccccc1"], "agent": ["[Mn+4]", "[O-2]"]} |
Using 4-chlorotetrahydro-2H-pyran, 4-(dimethylamino)but-3-en-2-one to produce 4-(tetrahydro-2H-pyran-4-yl)but-3-en-2-one, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["C1CCOC1"], "agent": ["II"]} |
Using 2,6-dibromopyridine, methyl 2-hydroxyacetate to produce methyl 2-((6-bromopyridin-2-yl)oxy)acetate, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CN(C)C=O"], "agent": ["[H-]"]} |
Using ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate to produce 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylic acid, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O", "CO"], "agent": ["[Li+]", "Cl", "[OH-]"]} |
Using 3-amino-2-oxoazetidine-1-sulfonic acid, 2-phenylacetyl chloride to produce 2-oxo-3-(2-phenylacetamido)azetidine-1-sulfonate, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O", "C1CCOC1"], "agent": ["O=P(O)(O)O", "[Na+]", "O=C([O-])O"]} |
Using 2,6-dichloropyrazine, benzylalcohol to produce 2-(benzyloxy)-6-chloropyrazine, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CS(C)=O"], "agent": ["CC(C)(C)[O-]", "[K+]"]} |
Using tert-butylchlorodimethylsilane, 2,4-dichlorophenol to produce tert-butyl(2,4-dichlorophenoxy)dimethylsilane, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O"], "agent": ["c1c[nH]cn1"]} |
Using 2-nitronaphthalene-1,4-dione, 2,3-dichloronaphthalene-1,4-dione to produce 2-hydroxy-3-nitronaphthalene-1,4-dione, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O", "CO"], "agent": ["O=[N+]([O-])[O-]", "[Na+]"]} |
Using chlorotriisopropylsilane, 4-bromophenol to produce (4-bromophenoxy)triisopropylsilane, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CN(C)C=O", "O"], "agent": ["c1c[nH]cn1"]} |
Using 3-bromopropene, 2-(tert-butyl)phenol to produce 1-(allyloxy)-2-(tert-butyl)benzene, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CCOC(C)=O", "CC(C)=O"], "agent": ["O=C([O-])[O-]", "[K+]"]} |
Using 1-(furan-2-yl)ethan-1-ol, thf to produce 3-hydroxy-2-methyl-4H-pyran-4-one, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O"], "agent": ["ClCl", "BrBr"]} |
Using methyl 4,5-dichloroisothiazole-3-carboxylate to produce (4,5-dichloroisothiazol-3-yl)methanol, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CCO"], "agent": ["[Na+]", "[BH4-]"]} |
Using (2R,3R)-2,3-bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol to produce 4,4'-((tetrahydrofuran-3,4-diyl)bis(methylene))bis(2-methoxyphenol), please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CC#N"], "agent": ["c1ccc(P(c2ccccc2)c2ccccc2)cc1", "[Br-]"]} |
Using 1-chloro-2,5-dimethyl-4-nitrobenzene, 3-(tert-butyl)phenol to produce 1-(3-(tert-butyl)phenoxy)-2,5-dimethyl-4-nitrobenzene, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CN(C)C=O"], "agent": ["O=C([O-])[O-]", "[K+]"]} |
Using formaldehyde, 2-(tert-butyl)phenol to produce 3-(tert-butyl)-2-hydroxybenzaldehyde, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CC#N", "CCN(CC)CC"], "agent": ["[Cl-]", "Cl", "[Mg+2]"]} |
Using 2-(3-iodophenyl)acetic acid to produce 2-(3-iodophenyl)ethan-1-ol, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["C1CCOC1"], "agent": ["[Cl-]", "[NH4+]", "B"]} |
Using 2-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline to produce 4-(4-cyclopentylpiperazin-1-yl)benzene-1,2-diamine, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["ClC(Cl)Cl"], "agent": ["O=[Mn]=O"]} |
Using N-(1-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide to produce 2,2,2-trifluoro-N-(piperidin-4-yl)acetamide, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CO"], "agent": ["[Pd]"]} |
Using (R)-5-((S)-1,2-dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one to produce (3S,4R,5R)-5-((S)-1,2-dihydroxyethyl)-3,4-dihydroxydihydrofuran-2(3H)-one, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O"], "agent": ["[Pd]"]} |
Using 4-chlorobenzaldehyde, hydroxylamine to produce 4-chlorobenzaldehyde oxime, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["ClC(Cl)Cl"], "agent": ["Cl"]} |
Using methyl 3-cyano-4-isopropoxybenzoate to produce 3-cyano-4-isopropoxybenzoic acid, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["C1CCOC1"], "agent": ["[K+]", "[OH-]"]} |
Using 2-chloroacetaldehyde, 4-chloropyridin-2-amine to produce 7-chloroimidazo[1,2-a]pyridine, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O", "CCO"], "agent": ["[Na+]", "O=C([O-])O"]} |
Using N-methoxy-N-methylacetamide, 2-chlorothiazole to produce 1-(2-chlorothiazol-5-yl)ethan-1-one, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["C1CCOC1"], "agent": ["[Li]CCCC"]} |
Using 3-chloro-4-methylbenzonitrile, 1-bromopyrrolidine-2,5-dione to produce 4-(bromomethyl)-3-chlorobenzonitrile, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O", "ClC(Cl)(Cl)Cl"], "agent": ["CC(C)(C#N)N=NC(C)(C)C#N"]} |
Using 3,6-dichloropyridazin-4-ol, 2-cyclopropyl-6-methylphenol to produce 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-ol, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O=S1(=O)CCCC1", "CO"], "agent": ["[K+]", "Cl", "[OH-]"]} |
Using 3-chloro-4-methylbenzonitrile, 1-bromopyrrolidine-2,5-dione to produce 4-(bromomethyl)-3-chlorobenzonitrile, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["ClC(Cl)(Cl)Cl"], "agent": ["CC(C)(C#N)N=NC(C)(C)C#N"]} |
Using 3,6-dichloropyridazin-4-ol, 2-cyclopropyl-6-methylphenol to produce 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-ol, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["Clc1ccccc1Cl", "CC(C)(C)O"], "agent": ["[Cs+]", "[OH-]"]} |
Using 2-benzyl-7,7-diphenyloctahydro-4H-isoindol-4-one to produce 7,7-diphenyloctahydro-4H-isoindol-4-one, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CO"], "agent": ["C", "Cl"]} |
Using 2-benzyl-7,7-diphenyloctahydro-4H-isoindol-4-one to produce 7,7-diphenyloctahydro-4H-isoindol-4-one, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CO"], "agent": ["Cl"]} |
Using dibromine, 2-fluoropyridin-3-amine to produce 6-bromo-2-fluoropyridin-3-amine, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CC(=O)O"], "agent": ["[Na+]", "CC(=O)[O-]", "[OH-]"]} |
Using 2,2,2-trichloroacetaldehyde, 2-methylprop-1-ene to produce 1,1,1-trichloro-4-methylpent-4-en-2-ol, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["O"], "agent": ["[Al+3]", "[Cl-]"]} |
Using 5-nitroisoquinoline, hydroxylamine to produce 5-nitroisoquinolin-8-amine, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CCO"], "agent": ["[Na+]", "Cl", "[OH-]"]} |
Using 3-(2-chloro-3-oxocyclohex-1-en-1-yl)-1-methylazepan-2-one to produce 3-(3-hydroxyphenyl)-1-methylazepan-2-one, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CC(=O)O", "O"], "agent": ["Br"]} |
Using cyclohexanone, 2-phenyl-2H-indazol-3-amine to produce N-cyclohexyl-2-phenyl-2H-indazol-3-amine, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CC(=O)O", "ClCCl"], "agent": ["CC(=O)O[BH-](OC(C)=O)OC(C)=O", "[Na+]"]} |
Using (6-bromo-1H-pyrrolo[2,3-b]pyridin-1-yl)(phenyl)methanone to produce 6-bromo-1H-pyrrolo[2,3-b]pyridine, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CO"], "agent": ["[Na+]", "[OH-]"]} |
Using dibenzo[b,d]thiophene, acetylchloride to produce 1-(dibenzo[b,d]thiophen-2-yl)ethan-1-one, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["S=C=S"], "agent": ["[Al+3]", "[Cl-]"]} |
Using 3-methyl-3,7-dihydro-1H-purine-2,6-dione, (bromomethyl)benzene to produce 7-benzyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CCOC(C)=O", "CN(C)C=O"], "agent": ["O=C([O-])[O-]", "[K+]"]} |
Using methyl pent-4-ynoate, (Z)-4-bromo-3-((3-methoxy-1H-pyrrol-2-yl)methylene)-5-nitroindolin-2-one to produce methyl (Z)-5-(3-((3-methoxy-1H-pyrrol-2-yl)methylene)-5-nitro-2-oxoindolin-4-yl)pent-4-ynoate, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CN(C)C=O", "CCN(CC)CC"], "agent": ["[Cu]I", "Cl[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1"]} |
Using 3-(1H-imidazol-4-yl)propanoic acid, 1-(azetidin-3-yl)-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine to produce 1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)azetidin-1-yl)-3-(1H-imidazol-4-yl)propan-1-one, please predict the condition, including solvent and agent in SMILES notation in json format like:
```JSON
{
"solvent": [
"CCN(CC)CC",
"CCOC(C)=O"
],
"agent": [
"On1nnc2ccccc21",
"C(=NC1CCCCC1)=NC1CCCCC1",
"Cl"
]
}
```
| {"solvent": ["CN(C)C=O", "CCN(C(C)C)C(C)C"], "agent": ["CCN=C=NCCCN(C)C", "On1nnc2cccnc21", "Cl"]} |
Subsets and Splits