task stringclasses 3 values | ground_truth stringclasses 10 values | molecules dict | messages listlengths 3 3 | id int64 0 3.95k |
|---|---|---|---|---|
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]",
"[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)(C)P(C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"[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... | 1,100 |
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]",
"[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",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CN(C)C=O",
"[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... | 1,101 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,102 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,103 |
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][N][Branch1][C][C][C][=O]",
"[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",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CN(C)C=O",
"[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... | 1,104 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,105 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,106 |
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]",
"[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)(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",
"[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... | 1,107 |
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][N][Branch1][C][C][C][=O]",
"[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)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CN(C)C=O",
"[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... | 1,108 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,109 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,110 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,111 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,112 |
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][N][Branch1][C][C][C][=O]",
"[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",
"CN(C)C=O",
"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... | 1,113 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,114 |
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]",
"[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",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CN(C)C=O",
"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... | 1,115 |
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]",
"[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",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CN(C)C=O",
"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... | 1,116 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,117 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,118 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,119 |
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]",
"[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",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CN(C)C=O",
"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... | 1,120 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,121 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,122 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,123 |
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]",
"[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",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CN(C)C=O",
"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... | 1,124 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,125 |
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]",
"[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",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CN(C)C=O",
"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... | 1,126 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,127 |
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]",
"[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",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CN(C)C=O",
"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... | 1,128 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,129 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,130 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,131 |
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]",
"[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",
"CN(C)C=O",
"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... | 1,132 |
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]",
"[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(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"[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... | 1,133 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,134 |
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][N][Branch1][C][C][C][=O]",
"[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",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CN(C)C=O",
"[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... | 1,135 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,136 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,137 |
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]",
"[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",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CN(C)C=O",
"[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... | 1,138 |
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]",
"[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",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CN(C)C=O",
"[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... | 1,139 |
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]",
"[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]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",
"[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... | 1,140 |
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]",
"[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)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CN(C)C=O",
"[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... | 1,141 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,142 |
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]",
"[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",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CN(C)C=O",
"[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... | 1,143 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,144 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,145 |
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][N][Branch1][C][C][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",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CN(C)C=O",
"[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... | 1,146 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,147 |
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]",
"[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",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CN(C)C=O",
"[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... | 1,148 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,149 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,150 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,151 |
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][N][Branch1][C][C][C][=O]",
"[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)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CN(C)C=O",
"[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... | 1,152 |
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]",
"[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",
"CN(C)C=O",
"[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... | 1,153 |
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][N][Branch1][C][C][C][=O]",
"[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",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CN(C)C=O",
"[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... | 1,154 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,155 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,156 |
reagent_selection | 0 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,157 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,158 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,159 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,160 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,161 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,162 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,163 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,164 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,165 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,166 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,167 |
reagent_selection | 1 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,168 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,169 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,170 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,171 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,172 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,173 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,174 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,175 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,176 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,177 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,178 |
reagent_selection | 0 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,179 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,180 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,181 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,182 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,183 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,184 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,185 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,186 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,187 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,188 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,189 |
reagent_selection | 0 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,190 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,191 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,192 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,193 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,194 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,195 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,196 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,197 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,198 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[OH-].[K+]",
"Clc1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1,199 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.