blc-org/A-secret-data-repo huggingface dataset:
Task: reagent prediction
reactants: Fc1ccc(N2N=C(C(F)(F)C(F)(F)F)CC2c2cccc(N3CCNCC3)c2)c(F)c1.O=S(=O)(Cl)C1CC1
products: O=S(=O)(C1CC1)N1CCN(c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(F)cc3F)c2)CC1
Answer: CCN(CC)CC.Cl.ClCCl
Task: reagent prediction
reactants: CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(O)cc2n1Cc1ccccc1.CCC(=O)Cl
products: CCC(=O)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
Answer: c1ccncc1
Task: reagent prediction
reactants: CC(C(CO[Si](C)(C)C(C)(C)C)Cc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O
products: CC(C(CO)Cc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O
Answer: C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.[F-]
Task: reagent prediction
reactants: C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.CC(=O)OC(C)=O
products: C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C12
Answer: CN(C)c1ccncc1.c1ccncc1
Task: reagent prediction
reactants: CCCC(O)CC(=O)OCC
products: CCCC(O)CC(=O)O
Answer: CO.O.[Na+].[OH-]
Task: reagent prediction
reactants: CN.FCCOc1ccc2cc(-c3ccnc(Cl)n3)sc2c1
products: CNc1nccc(-c2cc3ccc(OCCF)cc3s2)n1
Answer: C1CCOC1.CO.O
Task: reagent prediction
reactants: CC(=O)OC(C)=O.Cc1cc(C)cc(N)c1
products: CC(=O)Nc1cc(C)cc(C)c1
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: COC(=O)C(N)Cc1ccc(O)c(C(C)(C)C)c1.N
products: CC(C)(C)c1cc(CC(N)C(N)=O)ccc1O
Answer: CO
Task: reagent prediction
reactants: COc1ccc(-c2ccc(Cl)cc2)c(CCl)c1.Oc1ccc(I)cc1
products: COc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(I)cc2)c1
Answer: CC(C)=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: O=C(NCC1Cc2cccc(-c3ccccc3Cl)c2O1)OCc1ccccc1
products: NCC1Cc2cccc(-c3ccccc3Cl)c2O1
Answer: C[Si](C)(C)I
Task: reagent prediction
reactants: II.Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
products: Nc1c(I)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Answer: CC(=O)O.CC(=O)O[Hg]OC(C)=O.ClC(Cl)Cl
Task: reagent prediction
reactants: COC(=O)c1cccc(C(=O)N2CCN(C(=O)C(C)C)CC2)c1
products: CC(C)C(=O)N1CCN(C(=O)c2cccc(C(=O)O)c2)CC1
Answer: C1CCOC1.Cl.O.O.[Li+].[OH-]
Task: reagent prediction
reactants: CCN.O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1Cl
products: CCNS(=O)(=O)c1c(Cl)ccc([N+](=O)[O-])c1Cl
Answer: CCN(CC)CC
Task: reagent prediction
reactants: COc1cc(OC)c(C(=O)O)cc1OC.O=S(Cl)Cl
products: COc1cc(OC)c(C(=O)Cl)cc1OC
Answer: CCCCCC.COc1cc(OC)c(C(=O)O)cc1OC.Cc1ccccc1
Task: reagent prediction
reactants: CCCc1nc(C)c(Cc2cccc(C(C)=O)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
products: CCCc1nc(C)c(Cc2cccc(C(C)O)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Answer: CCOC(C)=O.OCC1CCCO1.[BH4-].[Na+]
Task: reagent prediction
reactants: CC(C)CN.O=C(CC(NC(=O)C(F)(F)F)C(=O)O)c1ccccc1
products: CC(C)CNC(=O)C(CC(=O)c1ccccc1)NC(=O)C(F)(F)F
Answer: CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.ClCCl.O.O=C([O-])O.On1nnc2ccccc21.[Na+]
Task: reagent prediction
reactants: N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2)CC1.O=C(O)C1(N2CCCCC2)CC1
products: N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCCCC3)CC2)CC1
Answer: Cl
Task: reagent prediction
reactants: NCCc1ccccc1.O=C(O)CCC1CCC(=O)O1
products: O=C(CCC1CCC(=O)O1)NCCc1ccccc1
Answer: ClCCl.O=C(n1ccnc1)n1ccnc1
Task: reagent prediction
reactants: CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCOCC1.CNCC(C)C
products: CC(C)CN(C)S(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
Answer: CC#N.CN(C)c1ccncc1
Task: reagent prediction
reactants: COC(=O)C1C(C(=O)Nc2ccc(Cl)cn2)C1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
products: O=C(O)C1C(C(=O)Nc2ccc(Cl)cn2)C1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
Answer: C1CCOC1.Cl.[Li+].[OH-]
Task: reagent prediction
reactants: CCOC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
products: O=C(O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
Answer: O.[K+].[OH-]
Task: reagent prediction
reactants: CCOC(=O)CCNC.CN(CCC1CCC(C(=O)O)CC1)C(=O)Oc1ccc(Cl)cc1
products: CCOC(=O)CCN(C)C(=O)C1CCC(CCN(C)C(=O)Oc2ccc(Cl)cc2)CC1
Answer: CCN(CC)CC.CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl
Task: reagent prediction
reactants: CN(C)CCN(C)C(=O)c1cnc(Cl)c(Cl)c1.Cn1ccc(Nc2ncnc3ccc(O)cc23)n1
products: CN(C)CCN(C)C(=O)c1cnc(Oc2ccc3ncnc(Nc4ccn(C)n4)c3c2)c(Cl)c1
Answer: CC(=O)N(C)C.CC(C)(C)[O-].O.[K+]
Task: reagent prediction
reactants: CC(=O)Nc1cccc(C2CCNCC2)c1.OCCBr
products: CC(=O)Nc1cccc(C2CCN(CCO)CC2)c1
Answer: CN(C)C=O.Cl.O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: BrCc1ccccc1.CCOC(=O)CC1CCC(NC(=O)OC(C)(C)C)CN1
products: CCOC(=O)CC1CCC(NC(=O)OC(C)(C)C)CN1Cc1ccccc1
Answer: CC#N.CCN(C(C)C)C(C)C
Task: reagent prediction
reactants: CCOc1cc(CNc2ncc(I)cc2[N+](=O)[O-])ccc1OCc1ccc(OC)nc1
products: CCOc1cc(CNc2ncc(I)cc2N)ccc1OCc1ccc(OC)nc1
Answer: CC(=O)O.CCOC(C)=O.[Fe]
Task: reagent prediction
reactants: O=[N+]([O-])c1ccc(-c2cc3ccccn3c2)cc1
products: Nc1ccc(-c2cc3ccccn3c2)cc1
Answer: CC(=O)[O-].CC(=O)[O-].CCO.[BH4-].[Cu+2].[Na+]
Task: reagent prediction
reactants: BrC(Br)(Br)Br.OCc1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
products: Clc1ccc2ccc(COc3cccc(CBr)c3)nc2c1
Answer: CCOCC.ClCCl.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
Task: reagent prediction
reactants: COC(=O)c1c(Nc2cc(F)ccc2[N+](=O)[O-])sc2ccc(C)cc12
products: COC(=O)c1c(Nc2cc(F)ccc2N)sc2ccc(C)cc12
Answer: C.CCOC(C)=O.[H][H].[Pd]
Task: reagent prediction
reactants: COc1ccc2c(Oc3ccc(NC(=O)CC(=O)O)cc3)c(-c3ccccc3)c(C)cc2c1
products: Cc1cc2cc(O)ccc2c(Oc2ccc(NC(=O)CC(=O)O)cc2)c1-c1ccccc1
Answer: BrB(Br)Br.ClCCl
Task: reagent prediction
reactants: Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC2(CC1)OCCO2
products: Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(=O)CC1
Answer: CC(C)=O.Cl
Task: reagent prediction
reactants: CC(C)S(=O)(=O)Cl.CC(CN)c1ccccc1
products: CC(CNS(=O)(=O)C(C)C)c1ccccc1
Answer: CCN(CC)CC.CN(C)c1ccncc1.Cl.ClCCl
Task: reagent prediction
reactants: COC(=O)c1cn2c(C#C[Si](C)(C)C)cnc2c(F)c1Nc1ccc(C)cc1F
products: C#Cc1cnc2c(F)c(Nc3ccc(C)cc3F)c(C(=O)OC)cn12
Answer: CCOC(C)=O.CO.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: COC(=O)c1ccc(Br)c(OC(F)(F)F)c1
products: OCc1ccc(Br)c(OC(F)(F)F)c1
Answer: C1CCOC1.[BH4-].[Li+]
Task: reagent prediction
reactants: COc1cc(C#N)c([N+](=O)[O-])cc1OCC1CCN(C)CC1
products: COc1cc(C#N)c(N)cc1OCC1CCN(C)CC1
Answer: C1CCOC1.C[N+](C)(C)Cc1ccccc1.Cl.O.O=S([O-])S(=O)[O-].[Cl-].[Na+].[Na+]
Task: reagent prediction
reactants: CCOC(=O)CCC1(c2ccc(F)c(F)c2)CCCCC1
products: O=C(O)CCC1(c2ccc(F)c(F)c2)CCCCC1
Answer: CO.Cl.[Na+].[OH-]
Task: reagent prediction
reactants: COC(=O)Cc1cnc(Cc2ccc([N+](=O)[O-])cc2)nc1O.O=P(Cl)(Cl)Cl
products: COC(=O)Cc1cnc(Cc2ccc([N+](=O)[O-])cc2)nc1Cl
Answer: CN(C)c1ccccc1
Task: reagent prediction
reactants: CC(C)(C)[Si](C)(C)OCc1cc2n(c(=O)c1)CCC2
products: O=c1cc(CO)cc2n1CCC2
Answer: C1CCOC1.CC(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.[F-]
Task: reagent prediction
reactants: COC(=O)c1cc([N+](=O)[O-])ccc1C
products: COC(=O)c1cc(N)ccc1C
Answer: CCOC(C)=O.CO.[Pd]
Task: reagent prediction
reactants: OCCCOCc1ccccc1
products: O=CCCOCc1ccccc1
Answer: CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl
Task: reagent prediction
reactants: COCOc1ccc(C2COc3cc(OCOC)ccc3C2(O)c2ccc(O)cc2)cc1.ClCCN1CCCCC1
products: COCOc1ccc(C2COc3cc(OCOC)ccc3C2(O)c2ccc(OCCN3CCCCC3)cc2)cc1
Answer: CC(C)=O.Cl.O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: Cc1csc(C2CCN(C(=O)OC(C)(C)C)CC2)c1.O=C1CCC(=O)N1Br
products: Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)sc1Br
Answer: CCOC(C)=O.CO.[Pd]
Task: reagent prediction
reactants: O=Cc1ccc(Sc2ccccc2Br)cc1
products: OCc1ccc(Sc2ccccc2Br)cc1
Answer: CCO.[BH4-].[Na+]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)NC1CC(N)C1.O=[N+]([O-])c1cccnc1Cl
products: CC(C)(C)OC(=O)NC1CC(Nc2ncccc2[N+](=O)[O-])C1
Answer: CS(C)=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: CCOC(=O)CCc1cc(OC)cc(OCc2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1
products: COc1cc(CCC(=O)O)cc(OCc2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1
Answer: C1CCOC1.CO.[Na+].[OH-]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)C1COc2cc(O)ccc2C1.Cc1oc(-c2ccccc2)nc1CCl
products: Cc1oc(-c2ccccc2)nc1COc1ccc2c(c1)OCC(C(=O)OC(C)(C)C)C2
Answer: O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: Cc1ccc(NC(=O)c2cc(Cl)ccc2NCC2CCNCC2)nc1.O=C1CCCCCC1
products: Cc1ccc(NC(=O)c2cc(Cl)ccc2NCC2CCN(C3CCCCCC3)CC2)nc1
Answer: C1CCOC1.CC(=O)O.CO.[BH3-]C#N.[Na+]
Task: reagent prediction
reactants: Cn1cc(CC(=O)N2CC3C(C2)C3(C)c2cccc(NS(C)(=O)=O)c2)c2ccccc21
products: Cn1cc(CCN2CC3C(C2)C3(C)c2cccc(NS(C)(=O)=O)c2)c2ccccc21
Answer: C1CCOC1.CCOC(C)=O.O.O=C([O-])O.[Al+3].[H-].[H-].[H-].[H-].[Li+].[Na+]
Task: reagent prediction
reactants: CC(C)(C)c1ccc(OCC(=O)O)cc1.CS(=O)(=O)Nc1ccc(CN)cc1F
products: CC(C)(C)c1ccc(OCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
Answer: CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.Cl
Task: reagent prediction
reactants: [N-]=[N+]=NC1CCOc2ncccc21
products: NC1CCOc2ncccc21
Answer: CO.[Pd]
Task: reagent prediction
reactants: Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(N)cc2)c1=O.O=C(OC(=O)C(F)(F)F)C(F)(F)F
products: Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(NC(=O)C(F)(F)F)cc2)c1=O
Answer: O=C(O)C(F)(F)F
Task: reagent prediction
reactants: CC(C)c1cc(O[Si](C)(C)C(C)(C)C)ccc1Br.CN(C)C=O
products: CC(C)c1cc(O[Si](C)(C)C(C)(C)C)ccc1C=O
Answer: CCCCC.O.[Li]C(C)(C)C
Task: reagent prediction
reactants: COc1ccc2[nH]c(C3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc2c1
products: O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2nc3cc(O)ccc3[nH]2)CC1
Answer: ClCCl
Task: reagent prediction
reactants: CS(=O)(=O)Cl.O=C(NCc1csc(N2CC(O)C2)n1)c1cccs1
products: CS(=O)(=O)OC1CN(c2nc(CNC(=O)c3cccs3)cs2)C1
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: CC(C)N(NC(=O)c1ccccc1)C(=O)COc1ccc(F)cc1Br.OB(O)c1ccccc1F
products: CC(C)N(NC(=O)c1ccccc1)C(=O)COc1ccc(F)cc1-c1ccccc1F
Answer: COCCOC.O=C([O-])[O-].[Na+].[Na+]
Task: reagent prediction
reactants: CCOC(=O)c1ccc(C(Nc2cnc3ccccc3c2)C2CC(C)(C)C2)cc1
products: CC1(C)CC(C(Nc2cnc3ccccc3c2)c2ccc(C(=O)O)cc2)C1
Answer: C1CCOC1.CCOC(C)=O.CO.Cl.O.[Na+].[OH-]
Task: reagent prediction
reactants: CCn1nc(C(C)(C)C)cc1NC(=O)Oc1ccccc1.COc1cc2ncnc(Sc3cccc(N)c3)c2cc1OC
products: CCn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc(Sc2ncnc3cc(OC)c(OC)cc23)c1
Answer: C1CCOC1.CCN(C(C)C)C(C)C
Task: reagent prediction
reactants: CC(C)(C)OC(=O)NC(CO)Cc1ccccc1.Cc1ccc(S(=O)(=O)Cl)cc1
products: Cc1ccc(S(=O)(=O)OCC(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
Answer: [K+].[OH-].c1ccncc1
Task: reagent prediction
reactants: COC(=O)c1ccc(NC(c2oc3ccc([N+](=O)[O-])cc3c2C)C2CCCCC2)cc1
products: Cc1c(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)oc2ccc([N+](=O)[O-])cc12
Answer: C1CCOC1.CCO.[Na+].[OH-]
Task: reagent prediction
reactants: O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
products: Nc1cc([N+](=O)[O-])ccc1F
Answer: CC(=O)O.CCO.O.[Fe].[H][H].[Pd]
Task: reagent prediction
reactants: COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2cnnn2)c1
products: Cc1ccc(-c2cc(C(=O)O)cc(-n3cnnn3)c2)nc1
Answer: C1CCOC1.O.O.[Li]O
Task: reagent prediction
reactants: CC(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cn(CCN(C)C)nn4)ccc32)c1
products: CN(C)CCn1cc(-c2ccc3c(c2)ncn3-c2cc(N)cc(-c3ccc(F)cc3F)c2)nn1
Answer: CCO.[Na+].[OH-]
Task: reagent prediction
reactants: CC(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)O.COC(=O)C(N)Cc1ccccc1
products: COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
Answer: C(=NC1CCCCC1)=NC1CCCCC1.C1CCC(NC2CCCCC2)CC1.CN(C)C=O
Task: reagent prediction
reactants: OCc1ccccc1SCCCCCl
products: O=Cc1ccccc1SCCCCCl
Answer: CCN(CC)CC.CS(C)=O.Cl.ClCCl.O=C(Cl)C(=O)Cl
Task: reagent prediction
reactants: CC(C)(C)OC(=O)NCCCOc1ccc(-c2cc3cc(C=O)ccc3n2C(=O)OC(C)(C)C)c2c1CNC2=O.OC1CCCNC1
products: CC(C)(C)OC(=O)NCCCOc1ccc(-c2cc3cc(CN4CCCC(O)C4)ccc3n2C(=O)OC(C)(C)C)c2c1CNC2=O
Answer: CC#N.CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.Cl.[Na+]
Task: reagent prediction
reactants: C#Cc1ccccc1.COC(=O)c1n[nH]c2cc(Cl)c(Br)cc12
products: COC(=O)c1n[nH]c2cc(Cl)c(C#Cc3ccccc3)cc12
Answer: C1CCOC1.CCN(CC)CC.I[Cu]I.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
Task: reagent prediction
reactants: CC(C)(C)OC(=O)NC1CCN(c2ccc(N)cc2)C1.O=[N+]([O-])c1cnc(Cl)nc1NC1CCCC1
products: CC(C)(C)OC(=O)NC1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)cc2)C1
Answer: C1CCOC1.CC(=O)O.CC(C)O.CN(C)c1ccccc1.O
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCNCC1.O=C(Cl)COc1ccc(Cl)cc1
products: CC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: Cn1cc(C(=O)O)c(=O)c2cc3cc(F)c(Cl)cc3nc21.N#Cc1ccc(C2CNCCN2)cc1
products: Cn1cc(C(=O)O)c(=O)c2cc3cc(F)c(N4CCNC(c5ccc(C#N)cc5)C4)cc3nc21
Answer: CCN(CC)CC
Task: reagent prediction
reactants: C=CCCOc1ccc(C(=O)O)cc1.COC(=O)C=Cc1ccc(O)c(OC)c1
products: C=CCCOc1ccc(C(=O)Oc2ccc(C=CC(=O)OC)cc2OC)cc1
Answer: CCN(CC)CC.CN(C)C=O.ClCCl.O=S(Cl)Cl
Task: reagent prediction
reactants: CNc1cc(F)ccc1[N+](=O)[O-].OCc1ccccc1
products: CNc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
Answer: CN(C)C=O.O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: CC(=O)Nc1c(C)cccc1C(C)=O
products: CC(=O)c1cccc(C)c1N
Answer: CCO.Cl.O.O=S(=O)(O)O.[NH4+].[OH-]
Task: reagent prediction
reactants: CCC1c2cc(C)c3[nH]c(=O)c(C)cc3c2OC1CN=[N+]=[N-]
products: CCC1c2cc(C)c3[nH]c(=O)c(C)cc3c2OC1CN
Answer: CN(C)C=O.[Pd]
Task: reagent prediction
reactants: BrBr.COc1ccccc1N
products: COc1cc(Br)ccc1N
Answer: CC(=O)O
Task: reagent prediction
reactants: COc1ccc(C(C)=O)cc1O.NOCc1cccc(F)c1
products: COc1ccc(C(C)=NOCc2cccc(F)c2)cc1O
Answer: Cl
Task: reagent prediction
reactants: CO.O=C(O)c1cc(F)cc([N+](=O)[O-])c1F
products: COC(=O)c1cc(F)cc([N+](=O)[O-])c1F
Answer: C[Si](C)(C)Cl
Task: reagent prediction
reactants: CCO.Cc1ccnc(Cl)c1Br
products: CCOc1nccc(C)c1Br
Answer: CN(C)C=O.[H-].[Na+]
Task: reagent prediction
reactants: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCNCC1.O=C(Cl)N1CCOCC1
products: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)N2CCOCC2)CC1
Answer: CCN(C(C)C)C(C)C.ClCCl
Task: reagent prediction
reactants: Cc1ccc(C#N)c(Cl)n1.O=Cc1cccc(O)c1
products: Cc1ccc(C#N)c(Oc2cccc(C=O)c2)n1
Answer: CN(C)C=O.O.[F-].[K+]
Task: reagent prediction
reactants: CCOC(=O)c1ccc(Nc2ncn(-c3ccnc(N4CC(C)N(C(C)=O)C(C)C4)c3)n2)cc1
products: CC(=O)N1C(C)CN(c2cc(-n3cnc(Nc4ccc(C(=O)O)cc4)n3)ccn2)CC1C
Answer: C1CCOC1.CO.O.[Li+].[OH-]
Task: reagent prediction
reactants: C1CCN(C2CCNCC2)C1.Cc1cc(Br)cc(C)c1C(=O)O
products: Cc1cc(Br)cc(C)c1C(=O)N1CCC(N2CCCC2)CC1
Answer: CCN(CC)CC.CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl
Task: reagent prediction
reactants: N#Cc1cc(CCC(=O)O)ccc1F.O=C(Cl)C(=O)Cl
products: N#Cc1cc(CCC(=O)Cl)ccc1F
Answer: CN(C)C=O.ClCCl
Task: reagent prediction
reactants: CC(Nc1cc(C2=CCN(S(C)(=O)=O)CC2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
products: CC(Nc1cc(C2CCN(S(C)(=O)=O)CC2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
Answer: CO.O=C[O-].[NH4+].[OH-].[OH-].[Pd+2]
Task: reagent prediction
reactants: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)C1Cc2ccc(Br)cc2C1
products: CCOC(=O)C1Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
Answer: CC(=O)O[K].CS(C)=O.Cl[Pd]Cl.[Fe+2].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1
Task: reagent prediction
reactants: CN(C)CCCl.O=[N+]([O-])c1ccc(O)cc1F
products: CN(C)CCOc1ccc([N+](=O)[O-])c(F)c1
Answer: CCC(C)=O.Cl.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: Nc1ccc(C(F)(F)F)cc1O.O=C(O)c1ccncc1
products: O=C(Nc1ccc(C(F)(F)F)cc1O)c1ccncc1
Answer: CCN=C=NCCCN(C)C.O.c1ccncc1
Task: reagent prediction
reactants: C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N)C2SC1.CON=C(C(=O)O)c1noc(N)n1
products: C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOC)c3noc(N)n3)C2SC1
Answer: CCOC(C)=O.CN(C)C=O.C[Si](C)(C)CC(N)=O.Cl.ClCCl.O.O=P(Cl)(Cl)Cl
Task: reagent prediction
reactants: CNc1ccc(C(=O)OC)cc1[N+](=O)[O-]
products: CNc1ccc(C(=O)OC)cc1N
Answer: C1COCCO1.[H][H].[OH-].[OH-].[Pd+2]
Task: reagent prediction
reactants: Cc1[nH]cnc1-c1ccc([N+](=O)[O-])cc1
products: Cc1[nH]cnc1-c1ccc(N)cc1
Answer: CO.[H][H].[Pd]
Task: reagent prediction
reactants: CCCc1nc(CC)n(-c2ccc3c(c2)CC(C)(C)O3)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.O=C([O-])O.[NH3+]O
products: CCCc1nc(CC)n(-c2ccc3c(c2)CC(C)(C)O3)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Answer: CCOC(C)=O.CS(C)=O.[Cl-].[Na+]
Task: reagent prediction
reactants: Nc1ccnc(N2CCN(C3CCCC3)CC2)n1.O=C(Cl)C1CCCC1
products: O=C(Nc1ccnc(N2CCN(C3CCCC3)CC2)n1)C1CCCC1
Answer: C1CCOC1.CC(C)(C)[O-].CO.O.[K+]
Task: reagent prediction
reactants: COC(=O)c1cncc(-c2cccc(Cl)c2)c1
products: OCc1cncc(-c2cccc(Cl)c2)c1
Answer: CCO.[BH4-].[Na+]
Task: reagent prediction
reactants: Nc1cc(Cl)c([N+](=O)[O-])cc1Cl.Oc1ccccc1
products: Nc1cc(Oc2ccccc2)c([N+](=O)[O-])cc1Cl
Answer: CN(C)C=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: BrBr.Cc1cc2ccccc2cn1
products: Cc1ncc2ccccc2c1Br
Answer: Br.ClCCl.[Na+].[OH-]
Task: reagent prediction
reactants: COC(=O)c1sc(Br)cc1N(C(=O)C1CCC(C)CC1)C1CCC(=O)CC1
products: COC(=O)c1sc(Br)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O)CC1
Answer: CO.[BH4-].[Na+]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCC(Nc2cc(N)ncc2Br)CC1.COc1ccc(B(O)O)cc1
products: COc1ccc(-c2cnc(N)cc2NC2CCN(C(=O)OC(C)(C)C)CC2)cc1
Answer: CC#N.CO.O=C([O-])[O-].[Na+].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Task: reagent prediction
reactants: CC(=O)OC(C)=O.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCN
products: CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCNC(C)=O
Answer: ClCCl
Task: reagent prediction
reactants: O=C(OCc1ccccc1)C1CCCN(Cc2ccccc2)C1
products: O=C(O)C1CCCN(Cc2ccccc2)C1
Answer: CO.[Na+].[OH-]
Task: reagent prediction
reactants: COC1CN(CC#N)CCC1NC(=O)c1cc(Cl)c(N)c2c1OCC2
products: COC1CN(CCN)CCC1NC(=O)c1cc(Cl)c(N)c2c1OCC2
Answer: C1CCOC1.CO.[H][H].[Ni]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)NC1COCCC1N.CC(C)(C)c1cccc(Nc2cc(Cl)nnc2C(N)=O)n1
products: CC(C)(C)OC(=O)NC1COCCC1Nc1cc(Nc2cccc(C(C)(C)C)n2)c(C(N)=O)nn1
Answer: CN1CCCC1=O
Task: reagent prediction
reactants: N#CCN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccccc2)c2ccccc21.[N-]=[N+]=[N-]
products: O=C(NC1N=C(c2ccccc2)c2ccccc2N(Cc2nnn[nH]2)C1=O)OCc1ccccc1
Answer: CN(C)C=O.[Cl-].[NH4+].[Na+]
Task: reagent prediction
reactants: CN.Cc1c(C=O)n(C)c2ccccc12
products: CNCc1c(C)c2ccccc2n1C
Answer: CO.O.[BH4-].[Na+]
Task: reagent prediction
reactants: CCOC(=O)c1c[nH]c2nc(N3CCN(C(C)=O)CC3)ncc2c1=O
products: CC(=O)N1CCN(c2ncc3c(=O)c(C(=O)O)c[nH]c3n2)CC1
Answer: CCO.Cl
Task: reagent prediction
reactants: COCCOc1cccc(C(=O)OC)c1OC
products: COCCOc1cccc(CO)c1OC
Answer: C1CCOC1.[Al+3].[H-].[H-].[H-].[H-].[Li+]
Task: reagent prediction
reactants: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(SCc4nnc(SC)n4CCC)cc2)CCN3CC(C)C)cc1.O=C(OO)c1cccc(Cl)c1
products: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nnc(SC)n4CCC)cc2)CCN3CC(C)C)cc1
Answer: ClCCl.O=S([O-])([O-])=S.[Na+].[Na+]
Task: reagent prediction
reactants: O=[N+]([O-])c1cccc(Cl)c1Nc1ccccc1
products: Nc1cccc(Cl)c1Nc1ccccc1
Answer: CO.O.[Cl-].[Fe].[NH4+]
Task: reagent prediction
reactants: Cc1cc(C=O)ccc1Oc1ccc(C#N)cn1.c1ccc(C2CCCNC2)cc1
products: Cc1cc(CN2CCCC(c3ccccc3)C2)ccc1Oc1ccc(C#N)cn1
Answer: CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CO.Cl.ClCCCl.[Na+]
Task: reagent prediction
reactants: CN(C)S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
products: CN(C)S(=O)(=O)Cc1ccccc1N
Answer: COCCOCCOC.[Pd]
Task: reagent prediction
reactants: COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.N#CCCOCOC1C(O)C(CO)OC1n1cnc2c(=O)[nH]c(NC(=O)COc3ccccc3)nc21
products: COc1ccc(C(OCC2OC(n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)C(OCOCCC#N)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
Answer: CO.c1ccncc1
Task: reagent prediction
reactants: COC(=O)c1cc(C(F)(F)F)cnc1OC
products: COc1ncc(C(F)(F)F)cc1CO
Answer: CC(C)C[AlH]CC(C)C.ClCCl
Task: reagent prediction
reactants: CCN.Nc1ccc(F)c([N+](=O)[O-])c1
products: CCNc1ccc(N)cc1[N+](=O)[O-]
Answer: C1CCOC1.CCOC(C)=O
Task: reagent prediction
reactants: COc1cc(CBr)ccc1Cl.[C-]#N
products: COc1cc(CC#N)ccc1Cl
Answer: CCO.[Na+]
Task: reagent prediction
reactants: CCOC(=O)CC1Cc2ccc(OCCCNC3=NCCCN3)cc2Cc2ccccc21
products: O=C(O)CC1Cc2ccc(OCCCNC3=NCCCN3)cc2Cc2ccccc21
Answer: C1CCOC1.O.O.[Li+].[OH-]
Task: reagent prediction
reactants: O=C(O)c1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1.OCc1nc(-c2ccccc2)oc1C(F)(F)F
products: O=C(OCc1nc(-c2ccccc2)oc1C(F)(F)F)c1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1
Answer: CN(C)c1ccncc1.Cl.ClCCCl.ClCCl
Task: reagent prediction
reactants: COc1ccc([N+](=O)[O-])cc1Br
products: COc1ccc(N)cc1Br
Answer: CCOC(C)=O.CO.Cl[Sn]Cl.O.O.O.O=C([O-])O.[Na+]
Task: reagent prediction
reactants: CC(C)COC(=O)NC1CCNCC1.O=C1CCc2c(OCC3CO3)ccc(OCc3ccccc3)c2N1
products: CC(C)COC(=O)NC1CCN(CC(O)COc2ccc(OCc3ccccc3)c3c2CCC(=O)N3)CC1
Answer: CC(C)O
Task: reagent prediction
reactants: BrBr.O=C1c2ccccc2-c2cccc3cccc1c23
products: O=C1c2ccccc2-c2ccc(Br)c3cccc1c23
Answer: CC(=O)O.O
Task: reagent prediction
reactants: Brc1ccc2[nH]ncc2c1.CI
products: Cn1ncc2cc(Br)ccc21
Answer: CN(C)C=O.O=C([O-])[O-].[Cs+].[Cs+]
Task: reagent prediction
reactants: C=CCOc1ccc2c(c1)Cc1c(-c3ccc(C#N)cc3)n[nH]c1-2.[N-]=[N+]=[N-]
products: C=CCOc1ccc2c(c1)Cc1c(-c3ccc(-c4nnn[nH]4)cc3)n[nH]c1-2
Answer: CCN(CC)CC.CN(C)C=O.Cl.[Na+]
Task: reagent prediction
reactants: CN1CCN(c2cccc3ccc(NC(=O)c4ccccc4)cc23)CC1
products: CN1CCN(c2cccc3ccc(NCc4ccccc4)cc23)CC1
Answer: B.CCOC(C)=O.CSC.Cc1ccccc1.Cl
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCOc2nc(Cl)ccc2C1.CC(C)C(C)O
products: CC(C)C(C)Oc1ccc2c(n1)OCCN(C(=O)OC(C)(C)C)C2
Answer: Cc1ccccc1.O.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[H-].[Na+].[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
Task: reagent prediction
reactants: CC(N)c1nn2cccc2c(=O)n1-c1ccccc1.Clc1ncncc1I
products: CC(Nc1ncncc1I)c1nn2cccc2c(=O)n1-c1ccccc1
Answer: CCN(C(C)C)C(C)C.[Cs+].[F-]
Task: reagent prediction
reactants: CCCCN1C(=CC(=O)c2cc(Cl)ccc2N)SC(C)=C1C.CCOC(=O)Cl
products: CCCCN1C(=CC(=O)c2cc(Cl)ccc2NC(=O)OCC)SC(C)=C1C
Answer: CCOC(C)=O.O.O=C([O-])O.[Na+]
Task: reagent prediction
reactants: FC(F)(F)c1cccc(N2CCNCC2)c1.Nc1onc(-c2ccc(OC(F)(F)F)cc2)c1C(=O)O
products: Nc1onc(-c2ccc(OC(F)(F)F)cc2)c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
Answer: CCN=C=NCCCN(C)C.Cl.ClCCl
Task: reagent prediction
reactants: CCOC(=O)COc1cc(N(C)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NCC(CN4CCSCC4)S3)cc2c1
products: CN(c1cc(OCCO)cc2cc(C3=NCC(CN4CCSCC4)S3)[nH]c12)S(=O)(=O)c1ccccn1
Answer: C1CCOC1.Cl.O=C([O-])O.[BH4-].[Li+].[Na+]
Task: reagent prediction
reactants: C1COCCN1.O=Cc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
products: O=[N+]([O-])c1ccc(N2CCN(c3ccc(CN4CCOCC4)cc3)CC2)cc1
Answer: C1CCOC1.CC(=O)O.O.[BH3-]C#N.[Na+]
Task: reagent prediction
reactants: FC(F)(F)CCCBr.Oc1ccc(Br)cc1
products: FC(F)(F)CCCOc1ccc(Br)cc1
Answer: CCOC(C)=O.CN(C)C=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: COc1ccc([N+](=O)[O-])cc1-c1cccc(Cl)c1
products: COc1ccc(N)cc1-c1cccc(Cl)c1
Answer: C1CCOC1.CO.O=[Pt]=O.[H][H]
Task: reagent prediction
reactants: CI.O=Cc1cc2c3c(c1O)CCCN3CCC2
products: COc1c(C=O)cc2c3c1CCCN3CCC2
Answer: CCOC(C)=O.CN1CCCC1=O.O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: NC(=O)c1c([N+](=O)[O-])ccc(F)c1Br
products: N#Cc1c([N+](=O)[O-])ccc(F)c1Br
Answer: CCN(CC)CC.O.O=P(Cl)(Cl)Cl
Task: reagent prediction
reactants: COc1cc([N+](=O)[O-])c(C(=O)O)cc1O
products: COc1cc(N)c(C(=O)O)cc1O
Answer: CO.[Pd]
Task: reagent prediction
reactants: Nc1ccc(C2=CCN(Cc3ccccc3)CC2)cc1.O=C(Cl)c1ccccc1-c1ccc(C(F)(F)F)cc1
products: O=C(Nc1ccc(C2=CCN(Cc3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
Answer: CCN(CC)CC.ClCCl.O
Task: reagent prediction
reactants: Brc1cccnc1.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1
products: CC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1cccnc1)CC2
Answer: CC(=O)[O-].CC(=O)[O-].Cc1ccccc1.Cl.[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
Task: reagent prediction
reactants: COc1ccc(C(=O)c2ccc(Br)cc2)c(C)c1
products: Cc1cc(O)ccc1C(=O)c1ccc(Br)cc1
Answer: O.[Al+3].[Cl-].[Cl-].[Cl-].c1ccccc1
Task: reagent prediction
reactants: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C)CNC(=O)OC(C)(C)C
products: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C)CN
Answer: ClCCl.O=C(O)C(F)(F)F.O=C([O-])[O-].[Na+].[Na+]
Task: reagent prediction
reactants: CC(C)(C)[Si](C)(C)OCC(O)c1ccc(F)c(Cl)c1.CS(=O)(=O)Cl
products: CC(C)(C)[Si](C)(C)OCC(OS(C)(=O)=O)c1ccc(F)c(Cl)c1
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: Cc1csc(C2CCN(C(=O)OC(C)(C)C)C2)n1
products: Cc1csc(C2CCNC2)n1
Answer: ClCCl.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: O=C1CCC(=O)N1Br.O=[N+]([O-])c1ccc2ncccc2c1
products: O=[N+]([O-])c1cc(Br)c2ncccc2c1
Answer: CCOC(C)=O.O=C([O-])O.O=S(=O)(O)O.[Na+]
Task: reagent prediction
reactants: COc1ccc(-n2nc(C(C)(C)OC)cc2-c2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2)cc1
products: COc1ccc(-n2nc(C(C)(C)OC)cc2-c2ccc(OCCO)cc2)cc1
Answer: C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.[F-]
Task: reagent prediction
reactants: CCNCC1CCNC1.O=C(O)c1cn(C2CCCCC2)c2c(F)c(F)c(F)cc2c1=O
products: CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CCCCC4)c3c2F)C1
Answer: CC#N