blc-org/A-secret-data-repo huggingface dataset:
Given selected two reactants, one reagent and solvent of a Suzuki reaction, predict the optimal ligand out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical ligand selection knowledge. Input: The SMILES of the reactants, reagent, and solvent. Output: The SMILES of the selected optimal ligand. Reactants: CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C, Cc1ccc2c(cnn2C2CCCCO2)c1Br. Base: CN(C)C=O. Solvent: CCN(CC)CC. Ligand list for selection: COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1, C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1, c1ccc(P(c2ccccc2)c2ccccc2)cc1, CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1, Cc1ccccc1P(c1ccccc1C)c1ccccc1C, CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1, CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2, 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, C1CCC(P(C2CCCCC2)C2CCCCC2)CC1, CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21. 

Candidates ranked from best to worst: CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2, c1ccc(P(c2ccccc2)c2ccccc2)cc1, Cc1ccccc1P(c1ccccc1C)c1ccccc1C, CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1, C1CCC(P(C2CCCCC2)C2CCCCC2)CC1, CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1, COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1, 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, C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1, CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21
Given selected two reactants, one reagent and solvent of a Suzuki reaction, predict the optimal ligand out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical ligand selection knowledge. Input: The SMILES of the reactants, reagent, and solvent. Output: The SMILES of the selected optimal ligand. Reactants: Brc1ccc2ncccc2c1, Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. Base: CN(C)C=O. Solvent: [OH-].[K+]. Ligand list for selection: CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21, CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1, C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1, COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1, c1ccc(P(c2ccccc2)c2ccccc2)cc1, 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, CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2, C1CCC(P(C2CCCCC2)C2CCCCC2)CC1, CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1, Cc1ccccc1P(c1ccccc1C)c1ccccc1C. 

Candidates ranked from best to worst: C1CCC(P(C2CCCCC2)C2CCCCC2)CC1, CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1, c1ccc(P(c2ccccc2)c2ccccc2)cc1, CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2, COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1, 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(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1, Cc1ccccc1P(c1ccccc1C)c1ccccc1C, CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21, C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1
Given selected two reactants, one reagent and solvent of a Suzuki reaction, predict the optimal ligand out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical ligand selection knowledge. Input: The SMILES of the reactants, reagent, and solvent. Output: The SMILES of the selected optimal ligand. Reactants: Clc1ccc2ncccc2c1, Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. Base: CO. Solvent: [Li+].CC(C)(C)[O-]. Ligand list for selection: CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C, CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1, C1CCC(P(C2CCCCC2)C2CCCCC2)CC1, Cc1ccccc1P(c1ccccc1C)c1ccccc1C, COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1, CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21, c1ccc(P(c2ccccc2)c2ccccc2)cc1, C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1, CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1, CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2. 

Candidates ranked from best to worst: CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1, COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1, C1CCC(P(C2CCCCC2)C2CCCCC2)CC1, CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2, C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1, CC(C)(C)P([C]1C=C[CH][C@@H]1[Fe]C1C=CC=C1P(C(C)(C)C)C(C)(C)C)C(C)(C)C, CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1, c1ccc(P(c2ccccc2)c2ccccc2)cc1, CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21, Cc1ccccc1P(c1ccccc1C)c1ccccc1C
Given selected two reactants, one reagent and solvent of a Suzuki reaction, predict the optimal ligand out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical ligand selection knowledge. Input: The SMILES of the reactants, reagent, and solvent. Output: The SMILES of the selected optimal ligand. Reactants: Brc1ccc2ncccc2c1, Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. Base: C1CCOC1. Solvent: C(=O)(O)[O-].[Na+]. Ligand list for selection: CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21, C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1, c1ccc(P(c2ccccc2)c2ccccc2)cc1, 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, CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2, COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1, C1CCC(P(C2CCCCC2)C2CCCCC2)CC1, CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1, CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1, Cc1ccccc1P(c1ccccc1C)c1ccccc1C. 

Candidates ranked from best to worst: CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2, c1ccc(P(c2ccccc2)c2ccccc2)cc1, CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1, COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1, Cc1ccccc1P(c1ccccc1C)c1ccccc1C, C1CCC(P(C2CCCCC2)C2CCCCC2)CC1, CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1, 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, C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1, CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21