task stringclasses 3 values | ground_truth stringclasses 10 values | molecules dict | messages listlengths 3 3 | id int64 0 3.95k |
|---|---|---|---|---|
reagent_selection | 1 | {
"selfies": [
"[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][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][O]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,000 |
reagent_selection | 1 | {
"selfies": [
"[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][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].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,001 |
reagent_selection | 0 | {
"selfies": [
"[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][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].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,002 |
reagent_selection | 1 | {
"selfies": [
"[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][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].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,003 |
reagent_selection | 1 | {
"selfies": [
"[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][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].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,004 |
reagent_selection | 0 | {
"selfies": [
"[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][=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].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,005 |
reagent_selection | 0 | {
"selfies": [
"[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][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].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,006 |
reagent_selection | 0 | {
"selfies": [
"[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][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].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,007 |
reagent_selection | 1 | {
"selfies": [
"[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][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].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"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-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,008 |
reagent_selection | 0 | {
"selfies": [
"[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][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].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,009 |
reagent_selection | 0 | {
"selfies": [
"[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@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].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,010 |
reagent_selection | 1 | {
"selfies": [
"[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][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].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,011 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[OH-].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,012 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,013 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[OH-].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,014 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,015 |
reagent_selection | 1 | {
"selfies": [
"[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][=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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,016 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,017 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[OH-].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,018 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"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+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,019 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,020 |
reagent_selection | 1 | {
"selfies": [
"[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@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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[OH-].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,021 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,022 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,023 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,024 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,025 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,026 |
reagent_selection | 1 | {
"selfies": [
"[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][=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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,027 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,028 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,029 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"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-]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,030 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,031 |
reagent_selection | 0 | {
"selfies": [
"[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@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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,032 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,033 |
reagent_selection | 0 | {
"selfies": [
"[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][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][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,034 |
reagent_selection | 0 | {
"selfies": [
"[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][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][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,035 |
reagent_selection | 0 | {
"selfies": [
"[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][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][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,036 |
reagent_selection | 1 | {
"selfies": [
"[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][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][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,037 |
reagent_selection | 1 | {
"selfies": [
"[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][=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][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,038 |
reagent_selection | 0 | {
"selfies": [
"[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][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][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,039 |
reagent_selection | 1 | {
"selfies": [
"[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][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][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,040 |
reagent_selection | 1 | {
"selfies": [
"[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][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][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"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",
"C(=O)(O)[O-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,041 |
reagent_selection | 1 | {
"selfies": [
"[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][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][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,042 |
reagent_selection | 1 | {
"selfies": [
"[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@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][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,043 |
reagent_selection | 1 | {
"selfies": [
"[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][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][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,044 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"CCN(CC)CC",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,045 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"CCN(CC)CC",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,046 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"CCN(CC)CC",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,047 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"CCN(CC)CC",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,048 |
reagent_selection | 0 | {
"selfies": [
"[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][=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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"CCN(CC)CC",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,049 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"CCN(CC)CC",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,050 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"CCN(CC)CC",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,051 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"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",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,052 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"CCN(CC)CC",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,053 |
reagent_selection | 1 | {
"selfies": [
"[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@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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"CCN(CC)CC",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,054 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"CCN(CC)CC",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,055 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[F-1].[Cs+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[F-].[Cs+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,056 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[F-1].[Cs+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[F-].[Cs+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,057 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[F-1].[Cs+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[F-].[Cs+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,058 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[F-1].[Cs+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[F-].[Cs+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,059 |
reagent_selection | 1 | {
"selfies": [
"[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][=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]",
"[F-1].[Cs+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[F-].[Cs+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,060 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[F-1].[Cs+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[F-].[Cs+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,061 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[F-1].[Cs+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[F-].[Cs+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,062 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[F-1].[Cs+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"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",
"[F-].[Cs+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,063 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[F-1].[Cs+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[F-].[Cs+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,064 |
reagent_selection | 1 | {
"selfies": [
"[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@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]",
"[F-1].[Cs+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[F-].[Cs+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,065 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[F-1].[Cs+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[F-].[Cs+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,066 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,067 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,068 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,069 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,070 |
reagent_selection | 1 | {
"selfies": [
"[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][=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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,071 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,072 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,073 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"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+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,074 |
reagent_selection | 0 | {
"selfies": [
"[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][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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"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+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,075 |
reagent_selection | 1 | {
"selfies": [
"[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@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]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,076 |
reagent_selection | 1 | {
"selfies": [
"[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][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]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,077 |
reagent_selection | 0 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,078 |
reagent_selection | 1 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CN(C)C=O",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,079 |
reagent_selection | 1 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CN(C)C=O",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,080 |
reagent_selection | 1 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CN(C)C=O",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,081 |
reagent_selection | 0 | {
"selfies": [
"[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][=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][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CN(C)C=O",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,082 |
reagent_selection | 0 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CN(C)C=O",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,083 |
reagent_selection | 0 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CN(C)C=O",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,084 |
reagent_selection | 1 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"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",
"CN(C)C=O",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,085 |
reagent_selection | 1 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CN(C)C=O",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,086 |
reagent_selection | 0 | {
"selfies": [
"[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@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][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CN(C)C=O",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,087 |
reagent_selection | 1 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CN(C)C=O",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,088 |
reagent_selection | 1 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,089 |
reagent_selection | 1 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CN(C)C=O",
"[OH-].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,090 |
reagent_selection | 1 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CN(C)C=O",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,091 |
reagent_selection | 0 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CN(C)C=O",
"[OH-].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,092 |
reagent_selection | 0 | {
"selfies": [
"[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][=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][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CN(C)C=O",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,093 |
reagent_selection | 1 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CN(C)C=O",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,094 |
reagent_selection | 1 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CN(C)C=O",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,095 |
reagent_selection | 0 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"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",
"CN(C)C=O",
"[OH-].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,096 |
reagent_selection | 1 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CN(C)C=O",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"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... | 1,097 |
reagent_selection | 1 | {
"selfies": [
"[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@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][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CN(C)C=O",
"[OH-].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,098 |
reagent_selection | 1 | {
"selfies": [
"[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][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][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CN(C)C=O",
"[OH-].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"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... | 1,099 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.