task stringclasses 3 values | ground_truth stringclasses 10 values | molecules dict | messages listlengths 3 3 | id int64 0 3.95k |
|---|---|---|---|---|
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][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@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][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CO",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 900 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CO",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 901 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CO",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 902 |
reagent_selection | 2 | {
"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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CO",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 903 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CO",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 904 |
reagent_selection | 2 | {
"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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CO",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 905 |
reagent_selection | 2 | {
"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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CO",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 906 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CO",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 907 |
reagent_selection | 2 | {
"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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CO",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 908 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"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",
"CO",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 909 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CO",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 910 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CO",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 911 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][O]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CO",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 912 |
reagent_selection | 2 | {
"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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[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]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 913 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 914 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 915 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 916 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 917 |
reagent_selection | 2 | {
"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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 918 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 919 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[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]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"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",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 920 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 921 |
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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[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][O]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 922 |
reagent_selection | 2 | {
"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][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][O]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 923 |
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][O]",
"[OH1-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CO",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 924 |
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][O]",
"[OH1-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CO",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 925 |
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][O]",
"[OH1-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CO",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 926 |
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][O]",
"[OH1-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CO",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 927 |
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][O]",
"[OH1-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CO",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 928 |
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][O]",
"[OH1-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CO",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 929 |
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][O]",
"[OH1-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CO",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 930 |
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][O]",
"[OH1-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)(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",
"CO",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 931 |
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][O]",
"[OH1-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CO",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 932 |
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][O]",
"[OH1-1].[Na+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CO",
"[OH-].[Na+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 933 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][O]",
"[OH1-1].[Na+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CO",
"[OH-].[Na+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 934 |
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][O]",
"[OH1-1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CO",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 935 |
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][O]",
"[OH1-1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CO",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 936 |
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][O]",
"[OH1-1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CO",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 937 |
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][O]",
"[OH1-1].[K+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CO",
"[OH-].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 938 |
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][O]",
"[OH1-1].[K+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CO",
"[OH-].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 939 |
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][O]",
"[OH1-1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CO",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 940 |
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][O]",
"[OH1-1].[K+1]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CO",
"[OH-].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 941 |
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][O]",
"[OH1-1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CO",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 942 |
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][O]",
"[OH1-1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CO",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 943 |
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][O]",
"[OH1-1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CO",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 944 |
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][O]",
"[OH1-1].[K+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CO",
"[OH-].[K+]",
"F[B-](F)(F)c1ccc2ncccc2c1",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 945 |
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][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",
"CO",
"[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... | 946 |
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][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",
"CO",
"[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... | 947 |
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][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",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CO",
"[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... | 948 |
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][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",
"CO",
"[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... | 949 |
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][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",
"CO",
"[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... | 950 |
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][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",
"CO",
"[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... | 951 |
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][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",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CO",
"[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... | 952 |
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][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",
"CO",
"[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... | 953 |
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][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",
"CO",
"[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... | 954 |
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][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",
"CO",
"[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... | 955 |
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][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",
"CO",
"[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... | 956 |
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][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",
"CO",
"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... | 957 |
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][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",
"CO",
"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... | 958 |
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][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",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CO",
"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... | 959 |
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][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",
"CO",
"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... | 960 |
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][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",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CO",
"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... | 961 |
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][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",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CO",
"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... | 962 |
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][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",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CO",
"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... | 963 |
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][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)(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",
"CO",
"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... | 964 |
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][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",
"CO",
"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... | 965 |
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][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",
"CO",
"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... | 966 |
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][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",
"CO",
"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... | 967 |
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][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",
"CO",
"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... | 968 |
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][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",
"CO",
"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... | 969 |
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][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",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CO",
"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... | 970 |
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][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",
"CO",
"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... | 971 |
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][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",
"CO",
"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... | 972 |
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][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",
"CO",
"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... | 973 |
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][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",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CO",
"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... | 974 |
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][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",
"CO",
"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... | 975 |
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][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",
"CO",
"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... | 976 |
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][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",
"CO",
"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... | 977 |
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][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",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CO",
"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... | 978 |
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][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",
"CO",
"[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... | 979 |
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][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",
"CO",
"[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... | 980 |
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][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",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CO",
"[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... | 981 |
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][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",
"CO",
"[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... | 982 |
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][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",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CO",
"[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... | 983 |
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][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",
"CO",
"[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... | 984 |
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][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",
"CO",
"[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... | 985 |
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][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]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CO",
"[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... | 986 |
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][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)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CO",
"[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... | 987 |
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][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",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CO",
"[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... | 988 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Br]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][O]",
"[F-1].[Cs+1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][O][B][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1Br",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CO",
"[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... | 989 |
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][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",
"CO",
"[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... | 990 |
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][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",
"CO",
"[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... | 991 |
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][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",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 992 |
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][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",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 993 |
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][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",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 994 |
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][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",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 995 |
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][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",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 996 |
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][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",
"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",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 997 |
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][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",
"CO",
"[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... | 998 |
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][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",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CO",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C",
"F[B-](F)(F)c1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 999 |
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