blc-org/A-secret-data-repo huggingface dataset:
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21. Ligand: CN(C)C=O. Base: Ic1ccc2ncccc2c1. Solvent: [OH-].[Na+]. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+], Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O. Ligand: CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2. Base: [OH-].[K+]. Solvent: C1CCOC1. Reactants list for selection: O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F, Ic1ccc2ncccc2c1, Brc1ccc2ncccc2c1. 

Candidates ranked from best to worst: Brc1ccc2ncccc2c1, Ic1ccc2ncccc2c1, O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1. Ligand: CO. Base: Clc1ccc2ncccc2c1. Solvent: CCN(CC)CC. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+], Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2. Ligand: CO. Base: Brc1ccc2ncccc2c1. Solvent: [OH-].[Na+]. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+], Cc1ccc2c(cnn2C2CCCCO2)c1Br. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1Br, Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2. Ligand: C1CCOC1. Base: Brc1ccc2ncccc2c1. Solvent: CCN(CC)CC. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+], Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. Ligand: Cc1ccccc1P(c1ccccc1C)c1ccccc1C. Base: [Li+].CC(C)(C)[O-]. Solvent: C1CCOC1. Reactants list for selection: Brc1ccc2ncccc2c1, Ic1ccc2ncccc2c1, Clc1ccc2ncccc2c1. 

Candidates ranked from best to worst: Ic1ccc2ncccc2c1, Brc1ccc2ncccc2c1, Clc1ccc2ncccc2c1
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21. Ligand: CN(C)C=O. Base: O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F. Solvent: [Li+].CC(C)(C)[O-]. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O. Ligand: CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1. Base: [OH-].[Na+]. Solvent: CO. Reactants list for selection: Brc1ccc2ncccc2c1, O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F, Ic1ccc2ncccc2c1. 

Candidates ranked from best to worst: Ic1ccc2ncccc2c1, Brc1ccc2ncccc2c1, O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1. Ligand: CC#N. Base: Clc1ccc2ncccc2c1. Solvent: [OH-].[Na+]. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+], Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1Br. Ligand: c1ccc(P(c2ccccc2)c2ccccc2)cc1. Base: [OH-].[Na+]. Solvent: CO. Reactants list for selection: F[B-](F)(F)c1ccc2ncccc2c1, CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C. 

Candidates ranked from best to worst: CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C, F[B-](F)(F)c1ccc2ncccc2c1
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1. Ligand: CC#N. Base: Brc1ccc2ncccc2c1. Solvent: [OH-].[K+]. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1Br, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+], Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1Br, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O. Ligand: C1CCC(P(C2CCCCC2)C2CCCCC2)CC1. Base: [O-]P(=O)([O-])[O-].[K+].[K+].[K+]. Solvent: CN(C)C=O. Reactants list for selection: O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F, Ic1ccc2ncccc2c1, Brc1ccc2ncccc2c1. 

Candidates ranked from best to worst: Ic1ccc2ncccc2c1, O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F, Brc1ccc2ncccc2c1
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. Ligand: CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21. Base: [OH-].[Na+]. Solvent: C1CCOC1. Reactants list for selection: Ic1ccc2ncccc2c1, Brc1ccc2ncccc2c1, Clc1ccc2ncccc2c1. 

Candidates ranked from best to worst: Ic1ccc2ncccc2c1, Brc1ccc2ncccc2c1, Clc1ccc2ncccc2c1
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O. Ligand: 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. Base: CCN(CC)CC. Solvent: C1CCOC1. Reactants list for selection: O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F, Ic1ccc2ncccc2c1, Brc1ccc2ncccc2c1. 

Candidates ranked from best to worst: Brc1ccc2ncccc2c1, Ic1ccc2ncccc2c1, O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2. Ligand: CC#N. Base: Ic1ccc2ncccc2c1. Solvent: [OH-].[K+]. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: C1CCC(P(C2CCCCC2)C2CCCCC2)CC1. Ligand: CN(C)C=O. Base: Ic1ccc2ncccc2c1. Solvent: [F-].[Cs+]. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+], Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: c1ccc(P(c2ccccc2)c2ccccc2)cc1. Ligand: CC#N. Base: Brc1ccc2ncccc2c1. Solvent: C(=O)(O)[O-].[Na+]. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+], Cc1ccc2c(cnn2C2CCCCO2)c1Br, Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1Br, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1. Ligand: CN(C)C=O. Base: Brc1ccc2ncccc2c1. Solvent: [Li+].CC(C)(C)[O-]. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+], Cc1ccc2c(cnn2C2CCCCO2)c1Br. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1Br, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1Br. Ligand: Cc1ccccc1P(c1ccccc1C)c1ccccc1C. Base: [Li+].CC(C)(C)[O-]. Solvent: CO. Reactants list for selection: CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C, F[B-](F)(F)c1ccc2ncccc2c1. 

Candidates ranked from best to worst: F[B-](F)(F)c1ccc2ncccc2c1, CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: C1CCC(P(C2CCCCC2)C2CCCCC2)CC1. Ligand: C1CCOC1. Base: O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F. Solvent: CCN(CC)CC. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+], Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O. Ligand: Cc1ccccc1P(c1ccccc1C)c1ccccc1C. Base: [OH-].[Na+]. Solvent: CN(C)C=O. Reactants list for selection: Brc1ccc2ncccc2c1, Ic1ccc2ncccc2c1, O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F. 

Candidates ranked from best to worst: Ic1ccc2ncccc2c1, O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F, Brc1ccc2ncccc2c1
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. Ligand: C1CCC(P(C2CCCCC2)C2CCCCC2)CC1. Base: [Li+].CC(C)(C)[O-]. Solvent: CO. Reactants list for selection: Clc1ccc2ncccc2c1, Brc1ccc2ncccc2c1, Ic1ccc2ncccc2c1. 

Candidates ranked from best to worst: Ic1ccc2ncccc2c1, Brc1ccc2ncccc2c1, Clc1ccc2ncccc2c1
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21. Ligand: CC#N. Base: O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F. Solvent: CCN(CC)CC. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+], Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1. Ligand: CC#N. Base: Ic1ccc2ncccc2c1. Solvent: [OH-].[Na+]. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]. Ligand: C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1. Base: [F-].[Cs+]. Solvent: C1CCOC1. Reactants list for selection: Ic1ccc2ncccc2c1, Brc1ccc2ncccc2c1, Clc1ccc2ncccc2c1. 

Candidates ranked from best to worst: Ic1ccc2ncccc2c1, Clc1ccc2ncccc2c1, Brc1ccc2ncccc2c1
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21. Ligand: C1CCOC1. Base: Brc1ccc2ncccc2c1. Solvent: C(=O)(O)[O-].[Na+]. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1, Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+], Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1. Ligand: CC#N. Base: Clc1ccc2ncccc2c1. Solvent: [OH-].[Na+]. Reactants list for selection: Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+], Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. 

Candidates ranked from best to worst: Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+], Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O. Ligand: C1=C[C@H]2[Fe][C@@H]1[C]2P(c1ccccc1)c1ccccc1. Base: [O-]P(=O)([O-])[O-].[K+].[K+].[K+]. Solvent: CO. Reactants list for selection: Ic1ccc2ncccc2c1, O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F, Brc1ccc2ncccc2c1. 

Candidates ranked from best to worst: O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F, Ic1ccc2ncccc2c1, Brc1ccc2ncccc2c1
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O. Ligand: 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. Base: C(=O)(O)[O-].[Na+]. Solvent: CC#N. Reactants list for selection: Brc1ccc2ncccc2c1, Ic1ccc2ncccc2c1, O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F. 

Candidates ranked from best to worst: Ic1ccc2ncccc2c1, O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F, Brc1ccc2ncccc2c1
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1[B-](F)(F)F.[K+]. Ligand: CC(C)(C)P(C(C)(C)C)C(C)(C)C. Base: CCN(CC)CC. Solvent: C1CCOC1. Reactants list for selection: Ic1ccc2ncccc2c1, Brc1ccc2ncccc2c1, Clc1ccc2ncccc2c1. 

Candidates ranked from best to worst: Ic1ccc2ncccc2c1, Brc1ccc2ncccc2c1, Clc1ccc2ncccc2c1
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1Br. Ligand: 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. Base: [O-]P(=O)([O-])[O-].[K+].[K+].[K+]. Solvent: CC#N. Reactants list for selection: F[B-](F)(F)c1ccc2ncccc2c1, CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C. 

Candidates ranked from best to worst: F[B-](F)(F)c1ccc2ncccc2c1, CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1. Ligand: 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. Base: [O-]P(=O)([O-])[O-].[K+].[K+].[K+]. Solvent: C1CCOC1. Reactants list for selection: Brc1ccc2ncccc2c1, Ic1ccc2ncccc2c1, Clc1ccc2ncccc2c1. 

Candidates ranked from best to worst: Ic1ccc2ncccc2c1, Brc1ccc2ncccc2c1, Clc1ccc2ncccc2c1
Given selected one reactant, two reagents and solvent of a Suzuki reaction, predict the optimal reactant out of the given ones that maximize the yield with the rest of reaction components by using your experienced chemical reactant selection knowledge. Input: The SMILES of the reactant, reagents, and solvent. Output: The SMILES of the selected optimal reactant. Reactants: Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O. Ligand: CN(C)Cc1ccc(P(C(C)(C)C)C(C)(C)C)cc1. Base: C(=O)(O)[O-].[Na+]. Solvent: CO. Reactants list for selection: Brc1ccc2ncccc2c1, Ic1ccc2ncccc2c1, O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F. 

Candidates ranked from best to worst: Ic1ccc2ncccc2c1, Brc1ccc2ncccc2c1, O=S(=O)(Oc1cnc2ccccc2c1)C(F)(F)F