blc-org/A-secret-data-repo huggingface dataset:
Task: reagent prediction
reactants: CCCCc1noc(C)c1CN.COC(=O)c1ccc(Cl)nc1
products: CCCCc1noc(C)c1CNc1ccc(C(=O)OC)cn1
Answer: CCN(C(C)C)C(C)C.CS(C)=O
Task: reagent prediction
reactants: CSc1ccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)oc2Br)cc1.O=C(OO)c1cccc(Cl)c1
products: CS(=O)c1ccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)oc2Br)cc1
Answer: ClCCl
Task: reagent prediction
reactants: CC(C)(C)c1ccc(B(O)O)cc1.Clc1ccc(-c2ccc3ccc4c(Br)ccc5ccc2c3c54)cc1
products: CC(C)(C)c1ccc(-c2ccc3ccc4c(-c5ccc(Cl)cc5)ccc5ccc2c3c54)cc1
Answer: CC(=O)[O-].CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CN(C)C=O.O.O=P([O-])([O-])[O-].[Br-].[K+].[K+].[K+].[Pd+2]
Task: reagent prediction
reactants: CCCCc1nnc(OC2CCN(C)CC2)cc1-c1ccc(OCc2ccccc2)c(OC)c1
products: CCCCc1nnc(OC2CCN(C)CC2)cc1-c1ccc(O)c(OC)c1
Answer: CCOC(C)=O.CO.[Pd]
Task: reagent prediction
reactants: CCOc1cc(C(CS(C)(=O)=O)N2Cc3c(Cl)ccc(NC(=O)CCl)c3C2=O)ccc1OC.CN1CCNCC1
products: CCOc1cc(C(CS(C)(=O)=O)N2Cc3c(Cl)ccc(NC(=O)CN4CCN(C)CC4)c3C2=O)ccc1OC
Answer: CC#N
Task: reagent prediction
reactants: Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)O.NCc1nccs1
products: Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1nccs1
Answer: Cc1nc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)sc1C(=O)O.Cl
Task: reagent prediction
reactants: COC(=O)C(Cc1ccccc1CO)NC(=O)C(CCSC(C)=O)NC(=O)OCc1ccccc1
products: COC(=O)C(Cc1ccccc1C=O)NC(=O)C(CCSC(C)=O)NC(=O)OCc1ccccc1
Answer: CCN(CC)CC.CCOC(C)=O.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl
Task: reagent prediction
reactants: COc1ccc(-c2ccccc2)c2c1CCC(=O)N2Cc1ccc(-c2ccccc2)cc1
products: O=C1CCc2c(O)ccc(-c3ccccc3)c2N1Cc1ccc(-c2ccccc2)cc1
Answer: BrB(Br)Br.ClCCl
Task: reagent prediction
reactants: CCOC(=O)c1ccc(-n2cc(C#N)c3c(OCc4ccccc4)cccc32)cc1
products: N#Cc1cn(-c2ccc(C(=O)O)cc2)c2cccc(OCc3ccccc3)c12
Answer: CCO.[Na+].[OH-]
Task: reagent prediction
reactants: CC(C)(C)N.O=C1NCCc2[nH]c(-c3cccc4ccc(Cl)nc34)cc21
products: CC(C)(C)Nc1ccc2cccc(-c3cc4c([nH]3)CCNC4=O)c2n1
Answer: CN1CCCC1=O.ClCCl
Task: reagent prediction
reactants: NCCC(NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCCCC1.O=C(Cl)C1CCN(c2ccncc2)CC1
products: O=C(CNS(=O)(=O)c1ccc2ccccc2c1)NC(CCNC(=O)C1CCN(c2ccncc2)CC1)C(=O)N1CCCCC1
Answer: Cl
Task: reagent prediction
reactants: CC(C)c1ccc(CCC=O)cc1.CNC1CCC(c2ccc3[nH]c(=O)oc3c2)CC1
products: CC(C)c1ccc(CCCN(C)C2CCC(c3ccc4[nH]c(=O)oc4c3)CC2)cc1
Answer: CC(=O)O[BH-](OC(C)=O)OC(C)=O.CO.ClCCl.O=C([O-])O.[Na+].[Na+].[Na+].[OH-]
Task: reagent prediction
reactants: NC1CCCCC1O.O=C(O)c1cnc(OCC(F)(F)F)c(Br)c1
products: O=C(NC1CCCCC1O)c1cnc(OCC(F)(F)F)c(Br)c1
Answer: CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F
Task: reagent prediction
reactants: CSc1ccc(O)cc1.O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
products: CSc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
Answer: O=S1(=O)CCCC1.[Na+].[OH-]
Task: reagent prediction
reactants: O=[N+]([O-])c1ccc(F)cc1OCC(F)(F)F.OC1CCNCC1
products: O=[N+]([O-])c1ccc(N2CCC(O)CC2)cc1OCC(F)(F)F
Answer: CS(C)=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCCn1ccc2c(Br)cccc21
products: CC(C)(C)OC(=O)NCCn1ccc2c(Br)cccc21
Answer: C1COCCO1.O.[Na+].[OH-]
Task: reagent prediction
reactants: COc1c(N)c(C#N)c(C)c(-c2ccccc2)c1F
products: Cc1c(C#N)c(N)c(O)c(F)c1-c1ccccc1
Answer: B.ClCCl.ClCCl.O.[F-].[F-].[F-]
Task: reagent prediction
reactants: COc1cc2ncnc(C3CCNCC3)c2cc1OC.O=C=NC1CCCCC1
products: COc1cc2ncnc(C3CCN(C(=O)NC4CCCCC4)CC3)c2cc1OC
Answer: CN(C)C=O