task stringclasses 3 values | ground_truth stringclasses 10 values | molecules dict | messages listlengths 3 3 | id int64 0 3.95k |
|---|---|---|---|---|
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,200 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"C1CCOC1",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,201 |
reagent_selection | 1 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"C1CCOC1",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,202 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"C1CCOC1",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,203 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"C1CCOC1",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,204 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"C1CCOC1",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,205 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"C1CCOC1",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,206 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,207 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"C1CCOC1",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,208 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"C1CCOC1",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,209 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"C1CCOC1",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,210 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,211 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,212 |
reagent_selection | 1 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,213 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,214 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,215 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,216 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,217 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,218 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,219 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,220 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"C1CCOC1",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,221 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,222 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"C1CCOC1",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,223 |
reagent_selection | 0 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"C1CCOC1",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,224 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"C1CCOC1",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,225 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"C1CCOC1",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,226 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"C1CCOC1",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,227 |
reagent_selection | 0 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"C1CCOC1",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,228 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,229 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"C1CCOC1",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,230 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"C1CCOC1",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,231 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"C1CCOC1",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,232 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,233 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CN(C)C=O",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,234 |
reagent_selection | 1 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CN(C)C=O",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,235 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CN(C)C=O",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,236 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CN(C)C=O",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,237 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CN(C)C=O",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,238 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CN(C)C=O",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,239 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,240 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CN(C)C=O",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,241 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CN(C)C=O",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,242 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CN(C)C=O",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,243 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,244 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][N][Branch1][C][C][C][=O]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CN(C)C=O",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,245 |
reagent_selection | 1 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CN(C)C=O",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,246 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][N][Branch1][C][C][C][=O]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CN(C)C=O",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,247 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CN(C)C=O",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,248 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][N][Branch1][C][C][C][=O]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CN(C)C=O",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,249 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CN(C)C=O",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,250 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,251 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CN(C)C=O",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,252 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CN(C)C=O",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,253 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][N][Branch1][C][C][C][=O]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CN(C)C=O",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,254 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,255 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][N][Branch1][C][C][C][=O]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CN(C)C=O",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,256 |
reagent_selection | 1 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][N][Branch1][C][C][C][=O]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CN(C)C=O",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,257 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][N][Branch1][C][C][C][=O]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CN(C)C=O",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,258 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][N][Branch1][C][C][C][=O]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CN(C)C=O",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,259 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][N][Branch1][C][C][C][=O]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CN(C)C=O",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,260 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CN(C)C=O",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,261 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,262 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][N][Branch1][C][C][C][=O]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CN(C)C=O",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,263 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CN(C)C=O",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,264 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][N][Branch1][C][C][C][=O]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CN(C)C=O",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,265 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][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]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,266 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][N][Branch1][C][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]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CN(C)C=O",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,267 |
reagent_selection | 1 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][N][Branch1][C][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]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CN(C)C=O",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,268 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][N][Branch1][C][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]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CN(C)C=O",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,269 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][N][Branch1][C][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]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CN(C)C=O",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,270 |
reagent_selection | 1 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][N][Branch1][C][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]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CN(C)C=O",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,271 |
reagent_selection | 0 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][N][Branch1][C][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]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CN(C)C=O",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,272 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][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]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,273 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][N][Branch1][C][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]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CN(C)C=O",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,274 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][N][Branch1][C][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]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CN(C)C=O",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,275 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][N][Branch1][C][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]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CN(C)C=O",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,276 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,277 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CN(C)C=O",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,278 |
reagent_selection | 1 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CN(C)C=O",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,279 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CN(C)C=O",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,280 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CN(C)C=O",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,281 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CN(C)C=O",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,282 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CN(C)C=O",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,283 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,284 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CN(C)C=O",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,285 |
reagent_selection | 0 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CN(C)C=O",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,286 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][N][Branch1][C][C][C][=O]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CN(C)C=O",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,287 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,288 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][N][Branch1][C][C][C][=O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CN(C)C=O",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,289 |
reagent_selection | 0 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][N][Branch1][C][C][C][=O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CN(C)C=O",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,290 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][N][Branch1][C][C][C][=O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CN(C)C=O",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,291 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][N][Branch1][C][C][C][=O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CN(C)C=O",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,292 |
reagent_selection | 0 | {
"selfies": [
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][N][Branch1][C][C][C][=O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CN(C)C=O",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,293 |
reagent_selection | 1 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CN(C)C=O",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,294 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,295 |
reagent_selection | 1 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][N][Branch1][C][C][C][=O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CN(C)C=O",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,296 |
reagent_selection | 1 | {
"selfies": [
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CN(C)C=O",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,297 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][N][Branch1][C][C][C][=O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CN(C)C=O",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,298 |
reagent_selection | 0 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][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]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CN(C)C=O",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2,299 |
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