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stringlengths 306
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|---|---|
Using tert-butyl 4-((1-(5-chloro-2-((2-(trimethylsilyl)ethoxy)methyl)-2H-indazol-7-yl)-2-((methylsulfonyl)oxy)ethoxy)methyl)-4-(4-fluorophenyl)piperidine-1-carboxylate, cyanide to produce tert-butyl 4-((1-(5-chloro-2-((2-(trimethylsilyl)ethoxy)methyl)-2H-indazol-7-yl)-2-cyanoethoxy)methyl)-4-(4-fluorophenyl)piperidine-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": ["CCOC(C)=O", "CN(C)C=O"], "agent": ["[Na+]"]} |
Using 2-((6-chloropyridin-3-yl)methyl)isoindoline-1,3-dione to produce (6-chloropyridin-3-yl)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": ["CCO", "O"], "agent": ["NN", "Cl"]} |
Using methanolate, 3,5-dibromopyridine to produce 3-bromo-5-methoxypyridine, 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": ["[Na+]"]} |
Using 4-(thiazol-2-yl)phenol, bromoethane to produce 2-(4-ethoxyphenyl)thiazole, 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(C)=O"], "agent": ["O=C([O-])[O-]", "[K+]"]} |
Using 2-chloroacetonitrile, (2,3-dichloro-4-hydroxyphenyl)(phenyl)methanone to produce 2-(4-benzoyl-2,3-dichlorophenoxy)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": ["CC(C)=O"], "agent": ["O=C([O-])[O-]", "[K+]"]} |
Using dihydro-2H-pyran-2,6(3H)-dione to produce glutaric 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": ["c1ccccc1", "CCN(CC)CC"], "agent": ["NO"]} |
Using 6,7-dihydroxy-2,2-dimethylchroman-4-one, 1,2-dibromoethane to produce 7,7-dimethyl-2,3,7,8-tetrahydro-9H-[1,4]dioxino[2,3-g]chromen-9-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": ["CCC(C)=O"], "agent": ["O=C([O-])[O-]", "[K+]", "[I-]"]} |
Using ethyl 2-bromoacetate, tert-butyl 7-((3-chlorobenzyl)oxy)-2-oxo-3,4-dihydroquinoline-1(2H)-carboxylate to produce tert-butyl 7-((3-chlorobenzyl)oxy)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinoline-1(2H)-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": ["C1CCOC1"], "agent": ["C[Si](C)(C)[N-][Si](C)(C)C", "[Li+]"]} |
Using (3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,6,7,8,9,9a,9b,10,11,11a-tetradecahydrophenanthro[2,1-b]furan-7-ol to produce (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-2,3,3a,4,5,8,9,9a,9b,10,11,11a-dodecahydrophenanthro[2,1-b]furan-7(3bH)-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", "CC(C)=O"], "agent": ["O=S(=O)(O)O", "O=[Cr](=O)=O"]} |
Using methyl (2,6-dimethylphenyl)-L-alaninate to produce (2,6-dimethylphenyl)-L-alanine, 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": ["[K+]", "Cl", "[OH-]"]} |
Using (S)-2-(1-((6-amino-5-bromopyrimidin-4-yl)amino)ethyl)-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one, (1H-indol-6-yl)boronic acid to produce (S)-2-(1-((6-amino-5-(1H-indol-6-yl)pyrimidin-4-yl)amino)ethyl)-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4(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": ["C1COCCO1", "CCOC(C)=O"], "agent": ["O=C([O-])[O-]", "[Cs+]"]} |
Using 3-(3,5-dimethoxyphenethyl)-1H-pyrazol-5-amine, methyl 2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)pyrimidine-5-carboxylate to produce N-(3-(3,5-dimethoxyphenethyl)-1H-pyrazol-5-yl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)pyrimidine-5-carboxamide, 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": ["C[Al](C)C"]} |
Using 1-(4-((4-(1H-indol-1-yl)-5-methylpyrimidin-2-yl)amino)phenoxy)-3-(dimethylamino)propan-2-ol, 1-(dimethylamino)-3-(4-((4-(indolin-1-yl)pyrimidin-2-yl)amino)phenoxy)propan-2-ol to produce 1-(dimethylamino)-3-(4-((6-(indolin-1-yl)pyrimidin-4-yl)amino)phenoxy)propan-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": ["CN1CCCC1=O"], "agent": ["[Na+]", "O=C([O-])O"]} |
Using ethyl 3-(3-fluorophenyl)-5-isopropylisoxazole-4-carboxylate to produce 3-(3-fluorophenyl)-5-isopropylisoxazole-4-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", "C1CCOC1"], "agent": ["[Li]O"]} |
Using n,n-dimethylformamide, N-((1H-indol-5-yl)methyl)acetamide to produce N-((3-formyl-1H-indol-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": ["O", "O=P(Cl)(Cl)Cl"], "agent": ["[Na+]", "[OH-]"]} |
Using 3,5-dibenzylidene-1-methylpiperidin-4-one, (2,2,2-trifluoroethyl)hydrazine to produce 7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]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": ["Cl"]} |
Using methyl 1-(4-((3,4-difluorobenzyl)oxy)phenyl)-5-oxopyrrolidine-3-carboxylate to produce 1-(4-((3,4-difluorobenzyl)oxy)phenyl)-4-(hydroxymethyl)pyrrolidin-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": ["O", "C1CCOC1"], "agent": ["[Na+]", "[BH4-]"]} |
Using N-methyl-7-(piperidin-1-ylmethyl)chroman-4-amine, 3-phenyl-3-((3-(trifluoromethyl)phenyl)sulfonamido)propanoic acid to produce N-methyl-3-phenyl-N-(7-(piperidin-1-ylmethyl)chroman-4-yl)-3-((3-(trifluoromethyl)phenyl)sulfonamido)propanamide, 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": ["O=C(Cl)C(=O)Cl"]} |
Using methyl 2-(2-((2-chloro-5-fluorobenzyl)carbamothioyl)hydrazineylidene)propanoate to produce 4-(2-chloro-5-fluorobenzyl)-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-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": ["CO[Na]", "[Na]"]} |
Using benzyl tert-butyl ((S)-5-(((R)-1-(4-hydroxyphenyl)ethyl)amino)-5-oxopentane-1,4-diyl)dicarbamate to produce benzyl ((S)-4-amino-5-(((R)-1-(4-hydroxyphenyl)ethyl)amino)-5-oxopentyl)carbamate, 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"], "agent": ["Cl"]} |
Using ethyl 3-(5-hydroxypyridin-2-yl)acrylate to produce ethyl 3-(5-hydroxypyridin-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": ["CCO"], "agent": ["[Pd]"]} |
Using 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-(N-(3-(methylsulfonyl)-4-nitrophenyl)methylsulfonamido)benzofuran-3-carboxamide to produce 6-(N-(4-amino-3-(methylsulfonyl)phenyl)methylsulfonamido)-5-cyclopropyl-2-(4-fluorophenyl)-N-methylbenzofuran-3-carboxamide, 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", "CCO"], "agent": ["Cl[Sn]Cl"]} |
Using tert-butyl (3-hydroxypropyl)(methyl)carbamate to produce tert-butyl methyl(3-oxopropyl)carbamate, 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": ["CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21", "[Na+]", "O=C([O-])O"]} |
Using N-methyl-2-(methylthio)-N-(1-(methylthio)ethyl)ethan-1-amine, N-((1R,2R)-6-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2',3-difluoro-[1,1'-biphenyl]-4-carboxamide to produce 2',3-difluoro-N-((1R,2R)-2-hydroxy-6-((1-(methyl(2-(methylthio)ethyl)amino)ethylidene)amino)-2,3-dihydro-1H-inden-1-yl)-[1,1'-biphenyl]-4-carboxamide, 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": ["c1ccncc1"], "agent": ["I"]} |
Using 1-(5-(1-ethyl-7-((4-methoxybenzyl)(methyl)amino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)-2,4-difluorophenyl)-3-phenylurea to produce 1-(5-(1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)-2,4-difluorophenyl)-3-phenylurea, 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+]", "O=C([O-])O"]} |
Using diiodine, 2-amino-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,7-dihydro-6H-purin-6-one to produce 2-iodo-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,7-dihydro-6H-purin-6-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": ["CC(C)CCON=O", "[Na+]", "O=S([O-])([O-])=S"]} |
Using 4-(trifluoromethoxy)benzaldehyde, (E)-4-(4-methoxyphenyl)but-3-en-2-one to produce (1E,4E)-1-(4-methoxyphenyl)-5-(4-(trifluoromethoxy)phenyl)penta-1,4-dien-3-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": ["CCO", "O"], "agent": ["O=C([O-])[O-]", "[K+]"]} |
Using tetrahydrofuran-3-ol, (R)-2-(4-hydroxyphenyl)-N-(1-(5-((2,2,2-trifluoroethyl)amino)pyridin-2-yl)ethyl)acetamide to produce 2-(4-((tetrahydrofuran-3-yl)oxy)phenyl)-N-((R)-1-(5-((2,2,2-trifluoroethyl)amino)pyridin-2-yl)ethyl)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": ["C1CCOC1"], "agent": ["c1ccc(P(c2ccccc2)c2ccccc2)cc1", "CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C"]} |
Using 2,2,6,6-tetramethylpiperidine-1,4-diol, 1-iodooctane to produce 2,2,6,6-tetramethyl-1-(octyloxy)piperidin-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": ["Clc1ccccc1"], "agent": ["CCCC[SnH](CCCC)CCCC"]} |
Using ethyl 2-(3-((tert-butoxycarbonyl)amino)azetidin-1-yl)pyrimidine-5-carboxylate to produce ethyl 2-(3-aminoazetidin-1-yl)pyrimidine-5-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"], "agent": ["Cl"]} |
Using ethyl 2-((7-methoxybenzofuran-4-yl)oxy)acetate to produce ethyl 2-((7-hydroxybenzofuran-4-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": ["O", "ClCCl"], "agent": ["BrB(Br)Br"]} |
Using ethyl 3-(4-benzylpiperidin-1-yl)butanoate to produce 3-(4-benzylpiperidin-1-yl)butan-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": ["[Al+3]", "[Li+]", "[H-]"]} |
Using 2-bromo-2-methylpropanoyl bromide, tetralin to produce 2-methyl-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalen-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": ["ClCCl"], "agent": ["[Al+3]", "[Cl-]"]} |
Using 2,4-difluoro-3-methylbenzoic acid, thiazole-2-carbaldehyde to produce 2,4-difluoro-5-(hydroxy(thiazol-2-yl)methyl)-3-methylbenzoic 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": ["CC1(C)CCCC(C)(C)N1", "[Li]CCCC"]} |
Using methyl 4-(tert-butyl)-3-cyanobenzoate to produce 4-(tert-butyl)-3-cyanobenzoic 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": ["C1COCCO1"], "agent": ["[Li+]", "[OH-]"]} |
Using 1,3-dibromo-5-(cyclopropylmethoxy)benzene, ethyl 2-(4-mercapto-2-methylphenoxy)acetate to produce ethyl 2-(4-((3-bromo-5-(cyclopropylmethoxy)phenyl)thio)-2-methylphenoxy)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": ["CN1CCCC1=O", "CCN(CC)CC"], "agent": ["O=C(/C=C/c1ccccc1)/C=C/c1ccccc1", "O=C(O)CC(O)(CC(=O)O)C(=O)O", "[Pd]"]} |
Using ethyl 4-aminobenzoate, 4-((tert-butyldiphenylsilyl)oxy)-2-(4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)butanoic acid to produce ethyl 4-(4-((tert-butyldiphenylsilyl)oxy)-2-(4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)butanamido)benzoate, 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": ["CC(C)N=C=NC(C)C"]} |
Using 3-(trifluoromethyl)-5,8-dihydro-1,6-naphthyridin-7(6H)-one to produce 3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine, 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": ["B"]} |
Using 5-methyl-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-imidazol-2-amine, tert-butyl (S)-2-chloro-4-(3-methylmorpholino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate to produce tert-butyl (S)-2-(4-(2-amino-5-methyl-1H-imidazol-1-yl)phenyl)-4-(3-methylmorpholino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-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", "O"], "agent": ["[K+]", "CC(=O)[O-]", "c1ccc([P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)cc1"]} |
Using 3-(1H-imidazol-1-yl)propan-1-amine, 2-(2-(4-(adamantan-1-yl)phenoxy)acetamido)isonicotinic acid to produce N-(3-(1H-imidazol-1-yl)propyl)-2-(2-(4-(adamantan-1-yl)phenoxy)acetamido)isonicotinamide, 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", "CO"], "agent": ["F[P-](F)(F)(F)(F)F", "CN(C)c1ccncc1", "c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1"]} |
Using ethyl (2S,3S)-2-(((2R,3R,E)-3-(benzo[d][1,3]dioxol-5-yl)-6-(benzo[d]oxazol-2-yl)hex-5-en-2-yl)(naphthalen-2-ylmethyl)carbamoyl)-5-oxotetrahydrofuran-3-carboxylate, hydroxide to produce (3S,4S)-5-(((2R,3R,E)-3-(benzo[d][1,3]dioxol-5-yl)-6-(benzo[d]oxazol-2-yl)hex-5-en-2-yl)(naphthalen-2-ylmethyl)amino)-3-(ethoxycarbonyl)-4-hydroxy-5-oxopentanoate, 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": ["[Na+]"]} |
Using ethanol, benzoate to produce 4-(nona-2,4-diyn-1-yloxy)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": ["O"], "agent": ["[K+]", "Cl", "[OH-]"]} |
Using glycine, ethyl 2-(5-bromopyridin-3-yl)-7-hydroxythiazolo[4,5-c]pyridine-6-carboxylate to produce (2-(5-bromopyridin-3-yl)-7-hydroxythiazolo[4,5-c]pyridine-6-carbonyl)glycine, 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[O-]", "[Na+]"]} |
Using 3-benzyl-8-methoxy-1,2,3,4-tetrahydro-5H-chromeno[3,4-c]pyridin-5-one to produce 8-methoxy-1,2,3,4-tetrahydro-5H-chromeno[3,4-c]pyridin-5-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", "CO"], "agent": ["[Pd]"]} |
Using 2-aminonicotinaldehyde, methyl 8-oxononanoate to produce methyl 7-(1,8-naphthyridin-2-yl)heptanoate, 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": ["O=C(O)[C@@H]1CCCN1"]} |
Using 3-bromo-4-(2-hydroxypropyl)-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide, 1,3-dibromopropan-2-ol to produce 1-bromo-3-(2H-naphtho[1,8-cd]isothiazol-2-yl)propan-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": ["CN(C)C=O"], "agent": ["[Na+]", "[H-]"]} |
Using 2-(3-fluorophenoxy)acetic acid, 1-amino-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol to produce N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-(3-fluorophenoxy)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": ["O=C1OCCN1P(=O)(Cl)N1CCOC1=O"]} |
Using 9-(2-(benzyloxy)ethyl)-5-methoxy-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid to produce 9-(2-hydroxyethyl)-5-methoxy-2,3,4,9-tetrahydro-1H-carbazole-4-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": ["CCNCC", "CO"], "agent": ["[H][H]", "[Pd]"]} |
Using 1H-imidazole, ((8R)-10-(5-chlorofuran-2-yl)-5-(3-fluorophenyl)-1,3-dimethyl-2,4-dioxo-1,3,4,7,8,10-hexahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazin-8-yl)methyl methanesulfonate to produce (8R,10R)-8-((1H-imidazol-1-yl)methyl)-10-(5-chlorofuran-2-yl)-5-(3-fluorophenyl)-1,3-dimethyl-1,7,8,10-tetrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(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": ["CC#N", "O"], "agent": ["O=C([O-])[O-]", "[Cs+]"]} |
Using ethyl 5-(4-chlorophenyl)-4-(N-methyl-3,5-bis(trifluoromethyl)benzamido)pent-2-enoate to produce ethyl 5-(4-chlorophenyl)-4-(N-methyl-3,5-bis(trifluoromethyl)benzamido)pentanoate, 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", "C1CCOC1"], "agent": ["[Pd]"]} |
Using 4-(5-fluoro-2-methyl-4-((4-((5-methyl-1H-pyrazol-3-yl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)phenyl)cyclohexan-1-one, piperidine to produce N2-(2-fluoro-5-methyl-4-((1r,4r)-4-(piperidin-1-yl)cyclohexyl)phenyl)-N4-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-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": ["CC(=O)O"], "agent": ["CC(=O)O[BH-](OC(C)=O)OC(C)=O", "[Na+]"]} |
Using 2-(2-borono-4-(trifluoromethyl)phenoxy)acetic acid, 3-bromo-5-methylpyridin-2-amine to produce 2-(2-(2-amino-5-methylpyridin-3-yl)-4-(trifluoromethyl)phenoxy)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": ["CO"], "agent": ["O=C([O-])[O-]", "[Na+]", "c1ccc([P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)cc1"]} |
Using iodomethane, (6aR,10aR)-4-tosyl-4,6a,7,10a-tetrahydro-6H-[1,4]oxazino[2',3':4,5]benzo[1,2,3-cd]indol-8(9H)-one to produce (6aR,10aR)-7-methyl-4,6a,7,8,9,10a-hexahydro-6H-[1,4]oxazino[2',3':4,5]benzo[1,2,3-cd]indole, 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": ["[Na+]", "[H-]"]} |
Using carbonate, tert-butyl 4-(3-chloro-4-((7-cyano-4-(2,6-dichlorobenzyl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-imidazo[4,5-c]pyridin-6-yl)amino)phenyl)piperazine-1-carboxylate to produce 6-((2-chloro-4-(piperazin-1-yl)phenyl)amino)-4-(2,6-dichlorobenzyl)-1H-imidazo[4,5-c]pyridine-7-carboxamide, 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": ["O=S(=O)(O)O", "[Na+]"]} |
Using 2-(4-methoxyphenyl)-N-methyl-2-oxoacetamide to produce 2-(4-hydroxyphenyl)-N-methyl-2-oxoacetamide, 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": ["BrB(Br)Br"]} |
Using bromide, 1-neopentyl-1H-benzo[d][1,2,3]triazol-5-amine to produce 4-bromo-1-neopentyl-1H-benzo[d][1,2,3]triazol-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": ["ClC(Cl)Cl"], "agent": ["c1cc[nH+]cc1"]} |
Using hydroxide, 2-(2-(8-methoxy-2-oxo-1,2-dihydroquinolin-5-yl)imidazo[1,2-a]pyridin-3-yl)acetamide to produce 2-(2-(8-methoxy-2-oxo-1,2-dihydroquinolin-5-yl)imidazo[1,2-a]pyridin-3-yl)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", "CCO"], "agent": ["[K+]", "Cl"]} |
Using 4-isopropyl-5-(1-methoxyprop-1-en-2-yl)-2-(4-(trifluoromethyl)phenyl)thiazole to produce 2-(4-isopropyl-2-(4-(trifluoromethyl)phenyl)thiazol-5-yl)propanal, 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"]} |
Using perbromomethane, (3-((5-fluorobenzo[d]thiazol-2-yl)methoxy)phenyl)methanol to produce 2-((3-(bromomethyl)phenoxy)methyl)-5-fluorobenzo[d]thiazole, 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": ["c1ccc(P(c2ccccc2)c2ccccc2)cc1"]} |
Using 9-((9H-fluoren-9-yl)methyl) 7-(tert-butyl) 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate to produce (9H-fluoren-9-yl)methyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-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", "CCOCC"], "agent": ["Cl"]} |
Using N-(2,2-dimethoxyethyl)-2-(mercaptomethyl)-4-methylpentanamide to produce 2-(mercaptomethyl)-4-methyl-N-(2-oxoethyl)pentanamide, 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 5-(4-hydroxybenzyl)-3-tritylthiazolidine-2,4-dione, (5-methoxy-3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)methanol to produce 5-(4-((5-methoxy-3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)methoxy)benzyl)-3-tritylthiazolidine-2,4-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": ["Cc1ccccc1"], "agent": ["CCCCP(CCCC)CCCC", "O=C(N=NC(=O)N1CCCCC1)N1CCCCC1"]} |
Using 7-(4-isobutylphenyl)decan-1-ol, perbromomethane to produce 1-(10-bromodecan-4-yl)-4-isobutylbenzene, 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": ["c1ccc(P(c2ccccc2)c2ccccc2)cc1"]} |
Using 3'-(3-(trifluoromethyl)phenyl)-3H,4'H-spiro[isobenzofuran-1,5'-isoxazol]-3-one to produce 2-(3-(3-(trifluoromethyl)phenyl)isoxazol-5-yl)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": ["C1COCCO1", "O"], "agent": ["Cl"]} |
Using 2-(2,6-dichloro-4-nitrophenyl)-2-(3,4-dichlorophenyl)acetonitrile to produce 2-(4-amino-2,6-dichlorophenyl)-2-(3,4-dichlorophenyl)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": ["CO"], "agent": ["[H][H]", "[Ni]"]} |
Using 2-bromo-5,5-dimethylcyclohexane-1,3-dione, thiourea to produce 2-amino-5,5-dimethyl-5,6-dihydrobenzo[d]thiazol-7(4H)-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": ["CCO", "O"], "agent": ["[Na+]", "O=C([O-])O"]} |
Using 2-(3,5-bis(2-methylallyl)phenyl)oxazolo[4,5-b]pyridine to produce 2-(3,5-diisobutylphenyl)oxazolo[4,5-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": ["[H][H]", "[Pd]"]} |
Using 5-methoxy-3-((1-methylpiperidin-4-yl)thio)-1H-indole to produce 3-((1-methylpiperidin-4-yl)thio)-1H-indol-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": ["ClC(Cl)Cl"], "agent": ["BrB(Br)Br", "N"]} |
Using ethyl 1-(3-(thiophen-3-yl)phenyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate to produce (1-(3-(thiophen-3-yl)phenyl)-1,4-dihydropyrrolo[2,3-d]imidazol-5-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": ["C1CCOC1"], "agent": ["[Al+3]", "[Li+]", "[H-]"]} |
Using 12b,13-dibromo-2-methyl-2,3,8,12b-tetrahydro-1H-3a,8-methanodibenzo[3,4:6,7]cyclohepta[1,2-c]pyrrol-1-one to produce 2-methyl-2,3,8,12b-tetrahydro-1H-3a,8-methanodibenzo[3,4:6,7]cyclohepta[1,2-c]pyrrol-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": ["c1ccccc1"], "agent": ["CCCC[SnH](CCCC)CCCC"]} |
Using ethyl (R)-5-(((benzyloxy)carbonyl)amino)-2-(3-(4-((tert-butoxycarbonyl)amino)benzyl)ureido)pentanoate, aceticanhydride to produce ethyl (R)-5-acetamido-2-(3-(4-((tert-butoxycarbonyl)amino)benzyl)ureido)pentanoate, 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)-2-(((R)-1-(2-bromophenyl)ethoxy)methyl)oxirane, methylacrylate to produce methyl 3-(2-((R)-1-(((R)-oxiran-2-yl)methoxy)ethyl)phenyl)acrylate, 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": ["Cc1ccccc1P(c1ccccc1C)c1ccccc1C", "CC(=O)[O-]", "[Pd+2]"]} |
Using benzyl 1-(5-chloro-2-hydroxyphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate, 2-chloroacetonitrile to produce benzyl 1-(5-chloro-2-(cyanomethoxy)phenyl)-3,4-dihydroisoquinoline-2(1H)-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": ["CS(C)=O"], "agent": ["O=C([O-])[O-]", "[K+]"]} |
Using tributyl(1-ethoxyvinyl)stannane, ethyl (E)-3-(4-(benzyloxy)-2-bromophenyl)acrylate to produce ethyl (E)-3-(2-acetyl-4-(benzyloxy)phenyl)acrylate, 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", "CN(C)C=O"], "agent": ["Cl", "Cl[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1"]} |
Using 1-bromobutane, 3,5-dimethyl-4-nitrophenol to produce 5-butoxy-1,3-dimethyl-2-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": ["O", "CN(C)C=O"], "agent": ["O=C([O-])[O-]", "[K+]"]} |
Using 5-(2-fluorobenzyl)thiophene-2-carbaldehyde to produce (5-(2-fluorobenzyl)thiophen-2-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", "O"], "agent": ["[Na+]", "[BH4-]"]} |
Using (4-chlorophenyl)(6-(methylamino)pyridin-3-yl)methanone, dibromine to produce (5-bromo-6-(methylamino)pyridin-3-yl)(4-chlorophenyl)methanone, 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+]", "O=C([O-])O"]} |
Using 4-methoxybenzoyl chloride, ethyl 3-(2,4-dimethoxyphenyl)propanoate to produce ethyl 3-(2,4-dimethoxy-5-(4-methoxybenzoyl)phenyl)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": ["ClCCCl"], "agent": ["[Al+3]", "[Cl-]"]} |
Using 2-(2,4-dichlorophenyl)-3-(1-methylpiperidin-3-yl)propanenitrile, 1-(chloromethyl)-1H-1,2,4-triazole to produce 2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-3-(1-methylpiperidin-3-yl)propanenitrile, 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": ["[Na+]", "[OH-]"]} |
Using 5-fluoro-N-methyl-2-nitrobenzamide to produce 2-amino-5-fluoro-N-methylbenzamide, 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 4-bromo-3-methylbenzoyl chloride, methoxybenzene to produce (4-bromo-3-methylphenyl)(4-methoxyphenyl)methanone, 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 1,1,1-triethoxypropane, 2-amino-4-nitrophenol to produce 2-ethyl-5-nitrobenzo[d]oxazole, 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": ["Cc1ccc(S(=O)(=O)O)cc1"]} |
Using (2-sulfamoylbenzo[b]thiophen-5-yl)methyl acetate to produce 5-(hydroxymethyl)benzo[b]thiophene-2-sulfonamide, 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": ["[K+]", "[OH-]"]} |
Using (R)-6-allyl-3-((S)-1-(4-bromophenyl)ethyl)-6-phenyl-1,3-oxazinan-2-one, (6-aminopyridin-3-yl)boronic acid to produce (R)-6-allyl-3-((S)-1-(4-(6-aminopyridin-3-yl)phenyl)ethyl)-6-phenyl-1,3-oxazinan-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": ["C1COCCO1"], "agent": ["O=C([O-])[O-]", "[Cs+]", "Cl[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1"]} |
Using methyl 4-(3,4-dichlorophenyl)-2-hydroxy-4-oxobut-2-enoate to produce 4-(3,4-dichlorophenyl)-2-hydroxy-4-oxobut-2-enoic 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": ["CCO"], "agent": ["[Na+]", "[OH-]"]} |
Using 4-(N-(4-fluoro-3-(trifluoromethyl)benzyl)-N-(3-methylbenzo[b]thiophen-2-yl)sulfamoyl)benzoic acid, methanol to produce methyl 4-(N-(4-fluoro-3-(trifluoromethyl)benzyl)-N-(3-methylbenzo[b]thiophen-2-yl)sulfamoyl)benzoate, 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"], "agent": ["[Na+]", "Cl", "[OH-]"]} |
Using (S)-6-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole, 3-chlorobenzoic acid to produce (S)-6-methoxy-2-(((4-methoxy-3,6-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole, 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": ["[Na+]", "[OH-]"]} |
Using 6-(2,4-dimethoxybenzyl)-2-(methylsulfonyl)-4-(m-tolylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one, tert-butyl (2-aminoethyl)carbamate to produce tert-butyl (2-((6-(2,4-dimethoxybenzyl)-5-oxo-4-(m-tolylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)amino)ethyl)carbamate, 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)N(C)C", "CCN(CC)CC"], "agent": ["Cl"]} |
Using benzylalcohol, (tert-butoxycarbonyl)glycine to produce benzyl (tert-butoxycarbonyl)glycinate, 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", "ClCCCl"], "agent": ["CN(C)c1ccncc1", "Cl"]} |
Using N-(6-(3-aminophenoxy)-1H-benzo[d]imidazol-2-yl)cyclopropanecarboxamide, 3-(2-cyanopropan-2-yl)benzoic acid to produce 3-(2-cyanopropan-2-yl)-N-(3-((2-(cyclopropanecarboxamido)-1H-benzo[d]imidazol-6-yl)oxy)phenyl)benzamide, 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": ["c1ccncc1"], "agent": ["CCN=C=NCCCN(C)C", "CN(C)c1ccncc1", "Cl"]} |
Using 2-(2-aminoethoxy)ethan-1-ol, tert-butyl 2-(7-chloro-3-oxoisoindolin-4-yl)-5-formyl-1H-indole-1-carboxylate to produce tert-butyl 2-(7-chloro-3-oxoisoindolin-4-yl)-5-(((2-(2-hydroxyethoxy)ethyl)amino)methyl)-1H-indole-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"], "agent": ["CC(=O)O[BH-](OC(C)=O)OC(C)=O", "[Na+]"]} |
Using 3-chloro-1-(4-methoxyphenyl)propan-1-one to produce 1-(4-hydroxyphenyl)prop-2-en-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": ["ClCCl"], "agent": ["[Al+3]", "[Cl-]"]} |
Using (R)-1-((4-chlorophenyl)sulfonyl)-3-methylpiperazine, picolinoyl chloride to produce (R)-(4-((4-chlorophenyl)sulfonyl)-2-methylpiperazin-1-yl)(pyridin-2-yl)methanone, 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#N"], "agent": ["O=C([O-])[O-]", "[K+]"]} |
Using 1-chloro-2-nitrobenzene, [S-][S-] to produce 1,2-bis(2-nitrophenyl)disulfane, 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+]"]} |
Using methyl (2R)-2-(4-chloro-3-((3-(6-methoxybenzo[d]isoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl)methyl)phenoxy)propanoate to produce (2R)-2-(4-chloro-3-((3-(6-methoxybenzo[d]isoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl)methyl)phenoxy)propanoic 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": ["CO"], "agent": ["[Na+]", "[OH-]"]} |
Using 2-(2-amino-4-(isoindoline-2-carbonyl)quinazolin-6-yl)-4,5-difluorobenzyl 3-((2-(tert-butoxy)-2-oxoethyl)amino)propanoate to produce 2-(2-amino-4-(isoindoline-2-carbonyl)quinazolin-6-yl)-4,5-difluorobenzyl D-serinate, 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", "ClCCl"], "agent": ["Cl"]} |
Using (S)-2-((3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyloctahydro-2H-isoindol-2-yl)-2-oxo-1-phenylethyl acetate to produce (S)-2-hydroxy-1-((3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyloctahydro-2H-isoindol-2-yl)-2-phenylethan-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": ["CCO", "O"], "agent": ["[Na+]", "[OH-]"]} |
Using 6-(3-fluorophenyl)-N-(piperidin-4-yl)nicotinamide, (6-chloropyridin-3-yl)(morpholino)methanone to produce 6-(3-fluorophenyl)-N-(1-(5-(morpholine-4-carbonyl)pyridin-2-yl)piperidin-4-yl)nicotinamide, 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", "CN1CCCC1=O"], "agent": ["[F-]", "Cl", "[Cs+]"]} |
Using ethyl (E)-7-(N-(4-styrylbenzyl)methylsulfonamido)heptanoate to produce ethyl 7-(N-(4-phenethylbenzyl)methylsulfonamido)heptanoate, 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", "CO"], "agent": ["[C]", "[Pd]"]} |
Using 2-chloro-4-(4-(5-fluoro-2-methylphenyl)piperazin-1-yl)-5-nitro-N-(3-(2-oxopyrrolidin-1-yl)propyl)benzamide to produce 5-amino-2-chloro-4-(4-(5-fluoro-2-methylphenyl)piperazin-1-yl)-N-(3-(2-oxopyrrolidin-1-yl)propyl)benzamide, 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", "CC(=O)O"], "agent": ["[Fe]"]} |
Subsets and Splits