task stringclasses 3 values | ground_truth stringclasses 10 values | molecules dict | messages listlengths 3 3 | id int64 0 3.95k |
|---|---|---|---|---|
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CO",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 600 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CO",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 601 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CO",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 602 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CO",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 603 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][O]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CO",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 604 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CO",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 605 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CO",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 606 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CO",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 607 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CO",
"CCN(CC)CC",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 608 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CO",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 609 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CO",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 610 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CO",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 611 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CO",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 612 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CO",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 613 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CO",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 614 |
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][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CO",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 615 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 616 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C][=C][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]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 617 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 618 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 619 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 620 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 621 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 622 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][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]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"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+]",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 623 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 624 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 625 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 626 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 627 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C][=C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[OH-].[K+]",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 628 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][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]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[OH-].[K+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 629 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[OH-].[K+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 630 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[OH-].[K+]",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 631 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[OH-].[K+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 632 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[OH-].[K+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 633 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][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]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(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+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 634 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[OH-].[K+]",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 635 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C@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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[OH-].[K+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 636 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[OH1-1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[OH-].[K+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 637 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 638 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 639 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 640 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 641 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 642 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 643 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[Li+1].[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 644 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][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]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(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-]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 645 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 646 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 647 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[Li+].CC(C)(C)[O-]",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 648 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][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]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 649 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C][=C][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]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 650 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 651 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 652 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 653 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 654 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[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]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 655 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(C)P([C]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+]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 656 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][#N]",
"[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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 657 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[C][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 658 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"C(=O)(O)[O-].[Na+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 659 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"CCN(CC)CC",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 660 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 661 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][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]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 662 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"CCN(CC)CC",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 663 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 664 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"CCN(CC)CC",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 665 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"CCN(CC)CC",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 666 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(C)P([C]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",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 667 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][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]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 668 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 669 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"CCN(CC)CC",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 670 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 671 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 672 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 673 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 674 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 675 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 676 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 677 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][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]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(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+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 678 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][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]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC#N",
"[F-].[Cs+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 679 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[F-].[Cs+]",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 680 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][#N]",
"[F-1].[Cs+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[F-].[Cs+]",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 681 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 682 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 683 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][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]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 684 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][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]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 685 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=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]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 686 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 687 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][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]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 688 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring2][Ring1][CH0][C][=C][CH1][C@@H1][Ring1][Branch1][Fe][C][C][=C][C][=C][Ring1][Branch1][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][#N]",
"[O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[K+1].[K+1].[K+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 689 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"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+]",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 690 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C@H1][Fe][C@@H1][Ring1][Branch1][CH0][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 691 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CC#N",
"[O-]P(=O)([O-])[O-].[K+].[K+].[K+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 692 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"C1CCOC1",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 693 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][=C][C][=C][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]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 694 |
reagent_selection | 2 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"C1CCOC1",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 695 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"C1CCOC1",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 696 |
reagent_selection | 0 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][=C][C][=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]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"C1CCOC1",
"[OH-].[Na+]",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 697 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][C][C][C][P][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]",
"[C][C][C][O][C][Ring1][Branch1]",
"[OH1-1].[Na+1]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[I][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[Br][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2",
"C1CCOC1",
"[OH-].[Na+]",
"Clc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Brc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 698 |
reagent_selection | 1 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][B-1][Branch1][C][F][Branch1][C][F][F].[K+1]",
"[C][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]",
"[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"C1CCOC1",
"[OH-].[Na+]",
"Brc1ccc2ncccc2c1",
"Ic1ccc2ncccc2c1",
"Clc1ccc2ncccc2c1"
]
} | [
{
"content": "You are an expert chemist. Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. No explanations and other information. O... | 699 |
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