MMChat SFT
Collection
22 items • Updated
task stringclasses 3 values | ground_truth stringclasses 10 values | molecules dict | messages listlengths 3 3 | id int64 0 3.95k |
|---|---|---|---|---|
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[OH-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 0 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[OH-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 1 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[OH-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 2 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 3 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[OH-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 4 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 5 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 6 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 7 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 8 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 9 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 10 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 11 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 12 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 13 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 14 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 15 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 16 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 17 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 18 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 19 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 20 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 21 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 22 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 23 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 24 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 25 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 26 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[F-].[Cs+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 27 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 28 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"[F-].[Cs+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 29 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[F-].[Cs+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 30 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 31 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 32 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 33 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 34 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 35 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 36 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 37 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 38 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 39 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 40 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 41 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 42 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 43 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 44 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 45 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 46 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[OH-].[K+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 47 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 48 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[OH-].[K+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 49 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 50 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"[OH-].[K+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 51 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 52 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 53 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 54 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 55 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 56 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 57 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 58 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 59 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 60 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 61 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 62 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 63 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 64 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 65 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 66 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"CCN(CC)CC",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 67 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 68 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 69 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"CCN(CC)CC",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 70 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"CCN(CC)CC",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 71 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"CCN(CC)CC",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 72 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"CCN(CC)CC",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 73 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"CCN(CC)CC",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 74 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"CCN(CC)CC",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 75 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 76 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 77 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"C1CCOC1",
"[OH-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 78 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"C1CCOC1",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 79 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"C1CCOC1",
"[OH-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 80 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 81 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"C1CCOC1",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 82 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 83 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[OH-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 84 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"C1CCOC1",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 85 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"C1CCOC1",
"[OH-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 86 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"C1CCOC1",
"[OH-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 87 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 88 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 89 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 90 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 91 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 92 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 93 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 94 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 95 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 96 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 97 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"C1CCOC1",
"C(=O)(O)[O-].[Na+]",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 98 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][Branch1][C][O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 99 |
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