task stringclasses 3 values | ground_truth stringclasses 10 values | molecules dict | messages listlengths 3 3 | id int64 0 3.95k |
|---|---|---|---|---|
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,500 |
reagent_selection | 2 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,501 |
reagent_selection | 2 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,502 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,503 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,504 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,505 |
reagent_selection | 2 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,506 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,507 |
reagent_selection | 2 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,508 |
reagent_selection | 2 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,509 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,510 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,511 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,512 |
reagent_selection | 2 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,513 |
reagent_selection | 2 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,514 |
reagent_selection | 2 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,515 |
reagent_selection | 2 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,516 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,517 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,518 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,519 |
reagent_selection | 1 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,520 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,521 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,522 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,523 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,524 |
reagent_selection | 2 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,525 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,526 |
reagent_selection | 2 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,527 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,528 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,529 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,530 |
reagent_selection | 1 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,531 |
reagent_selection | 2 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,532 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,533 |
reagent_selection | 2 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,534 |
reagent_selection | 0 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,535 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,536 |
reagent_selection | 2 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,537 |
reagent_selection | 2 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,538 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,539 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,540 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,541 |
reagent_selection | 0 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,542 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,543 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,544 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,545 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,546 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,547 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,548 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,549 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,550 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,551 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,552 |
reagent_selection | 0 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,553 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,554 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,555 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,556 |
reagent_selection | 0 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,557 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,558 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,559 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,560 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,561 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,562 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"C1CCOC1",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,563 |
reagent_selection | 1 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"C1CCOC1",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,564 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"C1CCOC1",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,565 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"C1CCOC1",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,566 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"C1CCOC1",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,567 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"C1CCOC1",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,568 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,569 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"C1CCOC1",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,570 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"C1CCOC1",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,571 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"C1CCOC1",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,572 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,573 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"C1CCOC1",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,574 |
reagent_selection | 1 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"C1CCOC1",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,575 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"C1CCOC1",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,576 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"C1CCOC1",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,577 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"C1CCOC1",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,578 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"C1CCOC1",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,579 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,580 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"C1CCOC1",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,581 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"C1CCOC1",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,582 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"C1CCOC1",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,583 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,584 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"C1CCOC1",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,585 |
reagent_selection | 1 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"C1CCOC1",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,586 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"C1CCOC1",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,587 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"C1CCOC1",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,588 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"C1CCOC1",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,589 |
reagent_selection | 0 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"C1CCOC1",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,590 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,591 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"C1CCOC1",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,592 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"C1CCOC1",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,593 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"C1CCOC1",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,594 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,595 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,596 |
reagent_selection | 1 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,597 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,598 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,599 |
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