blc-org/A-secret-data-repo huggingface dataset:
Task: reagent prediction
reactants: CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC#N)C(=O)C(CCO)O4)cc2)CCC1
products: N#CCN1C(=O)C(CCO)Oc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cc21
Answer: N#CCCN1C(=O)COc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cc21
Task: reagent prediction
reactants: CC(=O)Cl.CS(=O)(=O)c1ccc(Oc2ccccc2)cc1
products: CC(=O)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1
Answer: Cl.ClCCl.[Al+3].[Cl-].[Cl-].[Cl-]
Task: reagent prediction
reactants: BrCc1ccccc1.Oc1ccc2ccncc2c1
products: c1ccc(COc2ccc3ccncc3c2)cc1
Answer: CN(C)C=O.O.[H-].[Na+]
Task: reagent prediction
reactants: CN1C(=O)CCN(C2CCCC2=O)c2nc(Cl)ncc21.COc1cc(C(=O)NC2CCN(C)CC2)ccc1N
products: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1=O)CCC(=O)N2C
Answer: CC(C)CC(C)O.CO.Cc1ccc(S(=O)(=O)O)cc1.O.O
Task: reagent prediction
reactants: COc1cccc(-c2ccc3c(c2)NC(=O)C3)c1.O=Cc1[nH]c2c(c1CCC(=O)O)CCCC2
products: COc1cccc(-c2ccc3c(c2)NC(=O)C3=Cc2[nH]c3c(c2CCC(=O)O)CCCC3)c1
Answer: C1CCNCC1.CCO
Task: reagent prediction
reactants: CCOC(C)(C)c1cc(NC(=O)Oc2ccccc2)n(-c2ccccc2)n1.COc1cc2ncnc(Oc3cccc(N)c3)c2cc1OC
products: CCOC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)n(-c2ccccc2)n1
Answer: C1CCOC1.CCN(C(C)C)C(C)C
Task: reagent prediction
reactants: FCCBr.N#Cc1ccc(O)c(Br)c1
products: N#Cc1ccc(OCCF)c(Br)c1
Answer: CS(C)=O.O.O=C([O-])[O-].[I-].[K+].[K+].[K+]
Task: reagent prediction
reactants: COc1ccc2c(c1)C(CCN)C(C)(C)CC2.O=C(OC(=O)C(F)(F)F)C(F)(F)F
products: COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)C(C)(C)CC2
Answer: Cl.O.c1ccncc1
Task: reagent prediction
reactants: C1CCNCC1.Cc1ccc(Cn2nc(-c3nc(-c4ccc(Br)cc4)co3)cc2C)cc1
products: Cc1ccc(Cn2nc(-c3nc(-c4ccc(N5CCCCC5)cc4)co3)cc2C)cc1
Answer: COCCOC.Cl[Pd]Cl.O=P([O-])([O-])[O-].[K+].[K+].[K+].c1ccc(-c2ccccc2P(C2CCCCC2)C2CCCCC2)cc1
Task: reagent prediction
reactants: COC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4ccc(C(F)(F)F)cn4)cc3)c(C#N)cc21
products: N#Cc1cc2c(cc1Oc1ccc(C(=O)Nc3ccc(C(F)(F)F)cn3)cc1)OCCC2C(=O)O
Answer: C1CCOC1.CCOC(C)=O.CO.Cl.[Na+].[OH-]
Task: reagent prediction
reactants: BrBr.CC(=O)c1[nH]c(C)nc1C
products: Cc1nc(C)c(C(=O)CBr)[nH]1
Answer: Br
Task: reagent prediction
reactants: O=C(O)CCC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1
products: O=C(O)CCC(O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1
Answer: NC1CCCCC1
Task: reagent prediction
reactants: CN.CN(C)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(=O)O)cc1
products: CNC(=O)c1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C)C)cc1
Answer: C1CCOC1.CCN(CC)CC.CN(C)C=O
Task: reagent prediction
reactants: Cn1nc(OCc2c(-c3ccc(Cl)cc3)noc2CO)cc1C(=O)O.FC1(F)CCNCC1
products: Cn1nc(OCc2c(-c3ccc(Cl)cc3)noc2CO)cc1C(=O)N1CCC(F)(F)CC1
Answer: Cl
Task: reagent prediction
reactants: CC(C)(C)[Si](C)(C)Cl.COC(=O)C1C(O)CCN1C(=O)OC(C)(C)C
products: COC(=O)C1C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C
Answer: ClCCl.c1c[nH]cn1
Task: reagent prediction
reactants: ClCc1ccccc1.N#Cc1ccc2[nH]ccc2c1
products: N#Cc1ccc2c(ccn2Cc2ccccc2)c1
Answer: CN(C)C=O.O.[H-].[Na+]
Task: reagent prediction
reactants: COc1cnc(COC(C)=O)cc1C
products: COc1cnc(CO)cc1C
Answer: CO.[Na+].[OH-]
Task: reagent prediction
reactants: COc1cc2ncnc(Oc3ccc(N)c(Cl)c3)c2cc1OC.Cc1cc(Cl)ccc1SCCCO.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
products: COc1cc2ncnc(Oc3ccc(NC(=O)OCCCSc4ccc(Cl)cc4C)c(Cl)c3)c2cc1OC
Answer: CCN(CC)CC.Cc1ccccc1.ClCCl
Task: reagent prediction
reactants: BrBr.COc1ccc(Cc2ccc(NS(C)(=O)=O)cc2)cc1
products: COc1ccc(Cc2ccc(NS(C)(=O)=O)cc2)cc1Br
Answer: CC(=O)O.O=S([O-])O.[Na+]
Task: reagent prediction
reactants: CCC(=O)Cc1ccc(F)c([N+](=O)[O-])c1
products: CCC(=O)Cc1ccc(F)c(N)c1
Answer: CCOC(C)=O.[Pd]
Task: reagent prediction
reactants: Clc1cccc(N2CCNCC2)c1Cl.O=C1CCc2ccc(OCCCCBr)cc2N1
products: O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
Answer: CC#N.CCN(CC)CC.ClC(Cl)Cl.[I-].[Na+]
Task: reagent prediction
reactants: COC(=O)c1cc(Oc2ccc3c(c2)OCN(C)C3=O)cc(OC2CCOC2)c1
products: CN1COc2cc(Oc3cc(OC4CCOC4)cc(C(=O)O)c3)ccc2C1=O
Answer: C1CCOC1.O.O.[Li+].[OH-]
Task: reagent prediction
reactants: NC1CCC(F)(F)CC1.O=C(Cl)CCCCl
products: O=C(CCCCl)NC1CCC(F)(F)CC1
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: CCn1c2ccc(F)cc2c2c(CC(=O)O)nn(-c3ccccc3)c(=O)c21.CNC
products: CCn1c2ccc(F)cc2c2c(CC(=O)N(C)C)nn(-c3ccccc3)c(=O)c21
Answer: C1CCOC1.O=C(n1ccnc1)n1ccnc1
Task: reagent prediction
reactants: C=CCNc1nc(Cl)nc2ccc([N+](=O)[O-])cc12.CCCOCCN
products: C=CCNc1nc(NCCOCCC)nc2ccc([N+](=O)[O-])cc12
Answer: CC#N.CCN(CC)CC.Cl.O
Task: reagent prediction
reactants: Cc1ncc(-c2cccc(N)c2)n1C.O=C(O)c1cccc(-c2ccc(F)cc2)c1
products: Cc1ncc(-c2cccc(NC(=O)c3cccc(-c4ccc(F)cc4)c3)c2)n1C
Answer: CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl
Task: reagent prediction
reactants: CC(C)(C)N.O=C(Cl)c1ccc(F)cc1F
products: CC(C)(C)NC(=O)c1ccc(F)cc1F
Answer: CCN(CC)CC.ClCCl.O=C([O-])O.[Na+]
Task: reagent prediction
reactants: CC=O.Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CNCCC2
products: CCN1CCCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1
Answer: CC(=O)O.Cl.ClCCl.O=C([O-])O.[Na+]
Task: reagent prediction
reactants: CC(=O)OC(C)=O.COC(=O)COc1ccc(CO)cc1
products: COC(=O)COc1ccc(COC(C)=O)cc1
Answer: c1ccncc1
Task: reagent prediction
reactants: BrCCCCCCCCCCCBr.Oc1ccc(C2CCC(O)CC2)cc1
products: OC1CCC(c2ccc(OCCCCCCCCCCCBr)cc2)CC1
Answer: CCC(C)=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: NC1CCCC1.O=Cc1cccc(OCC2CO2)c1
products: c1cc(CNC2CCCC2)cc(OCC2CO2)c1
Answer: CO.[BH4-].[Na+]
Task: reagent prediction
reactants: COc1ccc(Br)c(C(=O)N2CCN(C(=O)CN)CC2)c1.O=C(O)c1ccc(Nc2ccccc2)cc1
products: COc1ccc(Br)c(C(=O)N2CCN(C(=O)CNC(=O)c3ccc(Nc4ccccc4)cc3)CC2)c1
Answer: CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.O.O=C(O)C(F)(F)F.On1nnc2ccccc21
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N(CCCOc1ccc(C#N)cc1)C1CCN(Cc2ccccc2)CC1
products: CC(C)(C)OC(=O)N(CCCOc1ccc(C#N)cc1)C1CCNCC1
Answer: C.CO.[Pd]
Task: reagent prediction
reactants: CC(C)N.Cc1nc(Cl)nc(Cl)c1[N+](=O)[O-]
products: Cc1nc(Cl)nc(NC(C)C)c1[N+](=O)[O-]
Answer: CCN(C(C)C)C(C)C.ClCCl
Task: reagent prediction
reactants: CCOC(=O)CNCC(=O)c1ccc2cc(C(CC)(CC)c3ccc(OCC(=O)C(C)(C)C)c(C)c3)ccc2c1
products: CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc2cc(C(=O)CNCC(=O)O)ccc2c1
Answer: C1CCOC1.CCO.Cl.[Na+].[OH-]
Task: reagent prediction
reactants: CC(=O)Nc1cc(Oc2ccccc2)ccc1C(=O)O
products: Nc1cc(Oc2ccccc2)ccc1C(=O)O
Answer: CC(=O)O.CCOC(C)=O.NN.O.[Cl-].[Na+]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Oc1cccc2c1CCNC2
products: CC(C)(C)OC(=O)N1CCc2c(O)cccc2C1
Answer: C1COCCO1.CCCCC.CO.ClCCl.[Na+].[OH-]
Task: reagent prediction
reactants: CS(=O)(=O)c1ccc(C(CC2CCCCC2)C(=O)O)cc1C(F)(F)F.Nc1nccs1
products: CS(=O)(=O)c1ccc(C(CC2CCCCC2)C(=O)Nc2nccs2)cc1C(F)(F)F
Answer: ClCCl.O=C1CCC(=O)N1Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Task: reagent prediction
reactants: CCCNCCC.O=C(O)c1ccnc(Cl)c1
products: CCCN(CCC)C(=O)c1ccnc(Cl)c1
Answer: CCN(CC)CC.CCN=C=NCCCN(C)C.Cl.ClCCl.On1nnc2ccccc21
Task: reagent prediction
reactants: CC(C)CCCN.COc1cc(C=O)ccc1Oc1ccc(C(N)=O)cn1
products: COc1cc(CNCCCC(C)C)ccc1Oc1ccc(C(N)=O)cn1
Answer: CO.[BH4-].[Na+]
Task: reagent prediction
reactants: CCOC(=O)c1ccc(-c2ccc(CC(O)CO)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
products: CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3CC(O)CO)ccc21
Answer: C1CCOC1.CCO.Cl.[Na+].[OH-]
Task: reagent prediction
reactants: CCOC(=O)CCC#Cc1ccccn1
products: O=C(O)CCC#Cc1ccccn1
Answer: CCO.Cl.[Na+].[OH-]
Task: reagent prediction
reactants: COC(=O)C=Cc1ccc(C(F)(F)Oc2ccc(OCCCC(F)(F)F)cc2)cc1
products: O=C(O)C=Cc1ccc(C(F)(F)Oc2ccc(OCCCC(F)(F)F)cc2)cc1
Answer: C1COCCO1.Cl.O.[Na+].[OH-]
Task: reagent prediction
reactants: COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4ccc(C(=O)OC(C)(C)C)cc4)C3)nc3scnc23)cc1OC
products: COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4ccc(C(=O)O)cc4)C3)nc3scnc23)cc1OC
Answer: ClCCl.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: COC(=O)c1ccc(OCc2c(-c3ccc(F)cc3)noc2C)nc1
products: Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)O)cn1
Answer: C1CCOC1.CO.Cl.O.O.[Li+].[OH-]
Task: reagent prediction
reactants: ClCCCBr.O=Cc1ccc(O)cc1Cl
products: O=Cc1ccc(OCCCCl)cc1Cl
Answer: CC#N.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: COc1cc(Nc2nc(C)cc(Cl)n2)ccc1-n1cnc(C)c1.Oc1cc(F)c(F)c(F)c1
products: COc1cc(Nc2nc(C)cc(Oc3cc(F)c(F)c(F)c3)n2)ccc1-n1cnc(C)c1
Answer: CN1CCCC1=O.[H-].[Na+].[Na+].[OH-]
Task: reagent prediction
reactants: Cc1cc(-c2cccc([N+](=O)[O-])c2)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
products: Cc1cc(-c2cccc(N)c2)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
Answer: [Pd]
Task: reagent prediction
reactants: CC(C)CC1(C(CN=[N+]=[N-])C(=O)OC(C)(C)C)CCN(CCc2ccccc2)C1=O
products: CC(C)CC1(C(CN)C(=O)OC(C)(C)C)CCN(CCc2ccccc2)C1=O
Answer: CCO.[Pd]
Task: reagent prediction
reactants: CCOC(=O)C1=Cc2cc(Cl)c(F)cc2OC1C(F)(F)F.COc1ccc(O)cc1
products: CCOC(=O)C1=Cc2cc(Cl)c(Oc3ccc(OC)cc3)cc2OC1C(F)(F)F
Answer: CS(C)=O.O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: COC(=O)c1ccc(Cl)c(SC)c1OC
products: COc1c(C(=O)O)ccc(Cl)c1SC
Answer: CO.O.[Li+].[OH-]
Task: reagent prediction
reactants: CC1(C)Cc2cc(C#N)ccc2NC1c1cccc([N+](=O)[O-])c1
products: CC1(C)Cc2cc(C#N)ccc2NC1c1cccc(N)c1
Answer: CCO.Cl.[Fe]
Task: reagent prediction
reactants: NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(Cl)c1ccc(F)cc1
products: O=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc(F)cc4)c3C2=O)C(=O)N1
Answer: CCN(C(C)C)C(C)C.CO.Cl.ClCCl
Task: reagent prediction
reactants: COC(=O)c1cccc2c1SCC=C2
products: O=C(O)c1cccc2c1SCC=C2
Answer: CCO.[Na+].[OH-]
Task: reagent prediction
reactants: COC(=O)c1cc(Cl)c([N+](=O)[O-])cc1N
products: Nc1cc([N+](=O)[O-])c(Cl)cc1C(=O)O
Answer: C1CCOC1.Cl.O.[Li+].[OH-]
Task: reagent prediction
reactants: CSc1nccc(Cl)n1.O=[N+]([O-])c1ccc(O)cc1Cl
products: CSc1nccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1
Answer: CN(C)C=O.[H-].[Na+]
Task: reagent prediction
reactants: NCCCCCCCN.O=C(Cl)OCc1ccccc1
products: NCCCCCCCNC(=O)OCc1ccccc1
Answer: CO.ClCCl.ClCCl
Task: reagent prediction
reactants: CC(C)(C)OC(=O)NCCCCN.Cc1nc(Cl)c([N+](=O)[O-])c(Cl)c1C
products: Cc1nc(Cl)c([N+](=O)[O-])c(NCCCCNC(=O)OC(C)(C)C)c1C
Answer: CCN(CC)CC.CN(C)C=O
Task: reagent prediction
reactants: BrCc1ccccc1.COC1(OC)CC(CO)C1
products: COC1(OC)CC(COCc2ccccc2)C1
Answer: C1CCOC1.CC(C)(C)[O-].[K+]
Task: reagent prediction
reactants: COCCl.Cc1ccc(C(=O)NC(CO)CC(C)C)cc1C
products: COCOCC(CC(C)C)NC(=O)c1ccc(C)c(C)c1
Answer: CN(C)C=O.[Na+].[OH-]
Task: reagent prediction
reactants: COC(=O)c1ccc(N)nc1.COc1cccc2c1CC1=C(O2)C(=O)N(C(CC2CCCCC2)C(=O)O)C1
products: COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)N2CC3=C(Oc4cccc(OC)c4C3)C2=O)nc1
Answer: ClCCl.O.On1nnc2ccccc21
Task: reagent prediction
reactants: CCOC(=O)CCC1(C)CC(=O)c2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc2O1
products: CC1(CCC(=O)O)CC(=O)c2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc2O1
Answer: C1CCOC1.CO.O.O.[Li+].[OH-]
Task: reagent prediction
reactants: COC(=O)c1[nH]ccc1Cl
products: O=C(O)c1[nH]ccc1Cl
Answer: CO.O.O.[Li]O
Task: reagent prediction
reactants: CCOCc1nc2cnc3ccccc3c2n1CC1(NC(=O)OC(C)(C)C)CCCCC1
products: CCOCc1nc2cnc3ccccc3c2n1CC1(N)CCCCC1
Answer: CCO.Cl
Task: reagent prediction
reactants: Cc1cccc([N+](=O)[O-])c1N.O=C(O)c1cc(Br)nn1-c1ncccc1Cl
products: Cc1cccc([N+](=O)[O-])c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
Answer: CC#N.CS(=O)(=O)Cl.Cc1cccnc1
Task: reagent prediction
reactants: COc1cc(Cl)c(Cl)c2c1NC(=O)CC2
products: O=C1CCc2c(Cl)c(Cl)cc(O)c2N1
Answer: Br
Task: reagent prediction
reactants: C#CCCCCCc1ccccc1.O=Cc1cccc(Br)n1
products: O=Cc1cccc(C#CCCCCCc2ccccc2)n1
Answer: C1CCOC1.CCN(CC)CC.Cl[Pd]Cl.[Cu]I.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Task: reagent prediction
reactants: Cn1nc([N+](=O)[O-])cc1CN1CC(F)(F)C1
products: Cn1nc(N)cc1CN1CC(F)(F)C1
Answer: CCO
Task: reagent prediction
reactants: CC(N)CCCc1cccnc1.Cc1ccc(-c2ccc(C(=O)O)cc2)cc1C
products: Cc1ccc(-c2ccc(C(=O)NC(C)CCCc3cccnc3)cc2)cc1C
Answer: CCN(CC)CC.CN(C)C=O.[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1
Task: reagent prediction
reactants: COc1cc([N+](=O)[O-])ccc1-n1cnc(C)c1
products: COc1cc(N)ccc1-n1cnc(C)c1
Answer: CCO.[Pd]
Task: reagent prediction
reactants: CCNCC.O=C(O)c1cc(S(=O)(=O)Cl)cc2c1OCCO2
products: CCN(CC)S(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2
Answer: CCN(CC)CC.O
Task: reagent prediction
reactants: Cc1ccccc1N1CCc2c(Cl)nc3c(OCC(F)(F)F)cccc3c21.NCCCCO
products: Cc1ccccc1N1CCc2c(NCCCCO)nc3c(OCC(F)(F)F)cccc3c21
Answer: OCCOCCO
Task: reagent prediction
reactants: C=C1COc2c(F)c(F)cc3c(=O)c(C(=O)OCC)cn1c23
products: C=C1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23
Answer: CCO.[K+].[OH-]
Task: reagent prediction
reactants: Cc1ccc(-c2ccc3c(c2)C=C(C(=O)NC2CCNCC2)CCO3)cc1.O=CCC1CCCCC1
products: Cc1ccc(-c2ccc3c(c2)C=C(C(=O)NC2CCN(CCC4CCCCC4)CC2)CCO3)cc1
Answer: CC(=O)O[BH-](OC(C)=O)OC(C)=O.ClCCCl.[Na+]
Task: reagent prediction
reactants: COc1ccc2c(c1)C(=O)NCCS2
products: COc1ccc2c(c1)CNCCS2
Answer: C1CCOC1.O=S(=O)([O-])[O-].[Al+3].[H-].[H-].[H-].[H-].[Li+].[Na+].[Na+]
Task: reagent prediction
reactants: COC(=O)c1ncc2cc(Oc3ccccc3)ccc2c1O.NCC(O)C(=O)O
products: O=C(NCC(O)C(=O)O)c1ncc2cc(Oc3ccccc3)ccc2c1O
Answer: CO.C[O-].[Na+]
Task: reagent prediction
reactants: CC(=O)Cl.NCCOc1cc2ccn(S(=O)(=O)c3ccccc3)c2cc1F
products: CC(=O)NCCOc1cc2ccn(S(=O)(=O)c3ccccc3)c2cc1F
Answer: CCN(CC)CC.CN(C)c1ccncc1.ClCCl
Task: reagent prediction
reactants: CC(=O)N1Cc2nc(Cl)nc(N3CCOCC3C)c2C1.CCNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
products: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CN(C(C)=O)C3)c(F)c1
Answer: CCO.COCCOC.ClCCl.Cl[Pd]Cl.O.O=C([O-])[O-].[Fe+2].[Na+].[Na+].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1
Task: reagent prediction
reactants: CCCCCCN1CCC(C)(c2cccc(C=O)c2)C(C)C1.NO
products: CCCCCCN1CCC(C)(c2cccc(C=NO)c2)C(C)C1
Answer: CCO.Cl.c1ccncc1
Task: reagent prediction
reactants: CC(C)(C)OC(=O)NC1CCCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)nc34)cn2)C1
products: NC1CCCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)nc34)cn2)C1
Answer: O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
Task: reagent prediction
reactants: CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1.CCCCCCCCCC(=O)Cl
products: CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1
Answer: Cl.c1ccncc1
Task: reagent prediction
reactants: CC(C)(C)OC(=O)c1ccc(-c2ccccc2F)nc1
products: O=C(O)c1ccc(-c2ccccc2F)nc1
Answer: Cc1ccccc1.ClCCl.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: CC(C)OB(OC(C)C)OC(C)C.CCCc1cc(C(O)(CC)CC)ccc1Br
products: CCCc1cc(C(O)(CC)CC)ccc1B(O)O
Answer: C1CCOC1.CCCCCC.[Li]CCCC
Task: reagent prediction
reactants: CC(=O)Nc1cc(O)c(C(C)=O)cc1C(C)=O
products: CCNc1cc(O)c(C(C)=O)cc1C(C)=O
Answer: CCI.CCO.CN1CCCC1=O.Cl.[H-].[Na+]
Task: reagent prediction
reactants: COC(=O)CC1(CN)CCCCC1.O=C(Cl)c1ccccc1[N+](=O)[O-]
products: COC(=O)CC1(CNC(=O)c2ccccc2[N+](=O)[O-])CCCCC1
Answer: CCN(C(C)C)C(C)C.Cl.ClCCl
Task: reagent prediction
reactants: COC(=O)COc1ccc(C=O)cc1OC
products: COC(=O)COc1ccc(CO)cc1OC
Answer: CO.Cl.[B-].[Na+]
Task: reagent prediction
reactants: [N-]=[N+]=NCC(O)c1cc(S(N)(=O)=O)ccc1Cl
products: NCC(O)c1cc(S(N)(=O)=O)ccc1Cl
Answer: N.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccncc1
Task: reagent prediction
reactants: BrCc1ccccc1.CC(C)(CCO)C(=O)O
products: CC(C)(CCO)C(=O)OCc1ccccc1
Answer: CN(C)C=O.[K]
Task: reagent prediction
reactants: Cc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
products: Cc1ccccc1N1CCN(Cc2ccc(N)cc2)CC1
Answer: CCOCC.[Cl-].[Cl-].[Cl-].[Ti+3]
Task: reagent prediction
reactants: COc1cccc(-c2ccc3sc(COc4ccc(F)c(C(N)=O)c4F)nc3c2)c1
products: NC(=O)c1c(F)ccc(OCc2nc3cc(-c4cccc(O)c4)ccc3s2)c1F
Answer: BrB(Br)Br.ClCCl.O
Task: reagent prediction
reactants: CC(=O)NCCN.O=C(O)c1ccc(-c2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)s1
products: CC(=O)NCCNC(=O)c1ccc(-c2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)s1
Answer: CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.On1nnc2ccccc21
Task: reagent prediction
reactants: OCC#Cc1ccc(F)c(Cl)c1
products: OCCCc1ccc(F)c(Cl)c1
Answer: Cc1ccccc1.[Cl-].[Rh].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Task: reagent prediction
reactants: C=O.Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(C3CCCN3)nc12
products: Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(C3CCCN3C)nc12
Answer: B.CO.Cc1ccccn1.Cl.Cl
Task: reagent prediction
reactants: O=[N+]([O-])c1cccc2cnccc12
products: Nc1cccc2cnccc12
Answer: CCO.CCOC(C)=O.O.[Cl-].[Fe].[NH4+]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)C=Cc1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
products: O=C(O)C=Cc1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
Answer: ClCCl.O.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: COc1c(C=O)cccc1Sc1ccccc1Cl
products: COc1c(CO)cccc1Sc1ccccc1Cl
Answer: CO.[BH4-].[Na+]
Task: reagent prediction
reactants: COC(=O)Cc1ccccc1OCc1coc(CCc2nc(-c3ccccc3)oc2C)n1
products: Cc1oc(-c2ccccc2)nc1CCc1nc(COc2ccccc2CC(=O)O)co1
Answer: C1CCOC1.CO.Cl.O.[Na+].[OH-]
Task: reagent prediction
reactants: ClCCCN1CCOCC1.O=S(=O)(O)c1ccc2cccc(O)c2c1
products: O=S(=O)(O)c1ccc2cccc(OCCCN3CCOCC3)c2c1
Answer: CCCC[N+](CCCC)(CCCC)CCCC.CN(C)C=O.O.[I-].[I-].[K+].[Na+].[OH-]
Task: reagent prediction
reactants: CCOC(=O)Cc1cc(Cl)c(N)cc1F.COc1ccc(Cn2nc(C(=O)O)c3ccccc32)cc1
products: CCOC(=O)Cc1cc(Cl)c(NC(=O)c2nn(Cc3ccc(OC)cc3)c3ccccc23)cc1F
Answer: CCN(CC)CC.CN(C)C=O.ClCCl.O.O=C(Cl)C(=O)Cl
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCNCC1.CC(C)=CCn1c(Cl)nc2c1c(=O)n(COC(=O)C(C)(C)C)c(=O)n2COC(=O)C(C)(C)C
products: CC(C)=CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c1c(=O)n(COC(=O)C(C)(C)C)c(=O)n2COC(=O)C(C)(C)C
Answer: C1CCC2CCCNN=C2C1.CN1CCCC1=O
Task: reagent prediction
reactants: CCCc1cc2cc(O)c(Cl)c(Cl)c2s1.CCOC(=O)CBr
products: CCCc1cc2cc(OCC(=O)OCC)c(Cl)c(Cl)c2s1
Answer: CCC(C)=O.CN(C)C=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: CN(C)CCc1c[nH]c2ccc(I)cc12.ClCc1ccccc1
products: CN(C)CCc1cn(Cc2ccccc2)c2ccc(I)cc12
Answer: CN(C)C=O.[H-].[Na+]
Task: reagent prediction
reactants: CS(=O)(=O)Cl.OCCc1ccc2nsnc2c1
products: CS(=O)(=O)OCCc1ccc2nsnc2c1
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: CC(=O)Cl.CCOC(OCC)C(CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(N)cc1OCc1ccccc1
products: CCOC(OCC)C(CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(NC(C)=O)cc1OCc1ccccc1
Answer: CCN1CCOCC1.ClCCl
Task: reagent prediction
reactants: CC(C)c1ccc(CCNS(=O)(=O)c2cc(C#N)ccc2O)c(OCc2ccccc2)c1
products: CC(C)c1ccc(CCNS(=O)(=O)c2cc(C#N)ccc2O)c(O)c1
Answer: CCO.[Pd]
Task: reagent prediction
reactants: O=C(O)c1cc([N+](=O)[O-])ccc1Cl
products: O=[N+]([O-])c1ccc(Cl)c(CO)c1
Answer: CO.Cl.O.O=Cc1cc([N+](=O)[O-])ccc1Cl.[BH4-].[Na+]
Task: reagent prediction
reactants: CCc1c(C2CCNCC2)c2ccc(F)cc2n1-c1ccccc1.Fc1ccc(SCCCBr)cc1
products: CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccccc1
Answer: CCOC(C)=O.CN(C)C=O.O.O=C([O-])[O-].[I-].[K+].[K+].[K+]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)NC1CCC(C(=O)O)CC1.CI
products: COC(=O)C1CCC(NC(=O)OC(C)(C)C)CC1
Answer: CN(C)C=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: BrC(Br)(Br)Br.O=[N+]([O-])c1ccc(-n2cccc2)c(CO)c1
products: O=[N+]([O-])c1ccc(-n2cccc2)c(CBr)c1
Answer: ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Task: reagent prediction
reactants: CCOC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
products: O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1
Answer: C1CCOC1.Cl.O.O.[Li]O
Task: reagent prediction
reactants: CCOC(=O)CCc1cn(Cc2ccc(OCc3csc(-c4cccnc4)n3)cc2)cc1-c1ccccc1
products: O=C(O)CCc1cn(Cc2ccc(OCc3csc(-c4cccnc4)n3)cc2)cc1-c1ccccc1
Answer: C1CCOC1.CCO.Cl.[Na+].[OH-]
Task: reagent prediction
reactants: CC(C)(O)CNC1=NC(=O)SC1=CC1CCNCC1.O=Cc1ccc(C(F)(F)F)cc1Cl
products: CC(C)(O)CNC1=NC(=O)SC1=CC1CCN(Cc2ccc(C(F)(F)F)cc2Cl)CC1
Answer: CC(=O)O[BH-](OC(C)=O)OC(C)=O.CCN(CC)CC.CN(C)C=O.Cl.Cl.O=C([O-])O.[Na+].[Na+]
Task: reagent prediction
reactants: O=C1CCCN1c1ccc(OCc2ccccc2)cc1
products: O=C1CCCN1c1ccc(O)cc1
Answer: C1CCOC1.CC(=O)O.CO.ClCCl.[Pd]
Task: reagent prediction
reactants: CC(=O)OC(C)=O.Cn1cc(Nc2ncc(Cl)c(NC3CCC4(CCNCC4)CC3)n2)cn1
products: CC(=O)N1CCC2(CCC(Nc3nc(Nc4cnn(C)c4)ncc3Cl)CC2)CC1
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: COC(=O)c1cccc([N+](=O)[O-])c1Br
products: COC(=O)c1cccc(N)c1Br
Answer: CCO.O.[Cl-].[Fe].[NH4+]
Task: reagent prediction
reactants: Cc1ccc(S(=O)(=O)Cl)cc1.OC1CCOCC1
products: Cc1ccc(S(=O)(=O)OC2CCOCC2)cc1
Answer: Cl.c1ccncc1
Task: reagent prediction
reactants: COC(=O)C(Nc1ccccc1)c1cccc(F)c1
products: O=C(O)C(Nc1ccccc1)c1cccc(F)c1
Answer: C1CCOC1.O.O.[Li+].[OH-]
Task: reagent prediction
reactants: CC(C)c1nnc2ccc(-c3cn(C4CCNCC4)nc3-c3ccc(F)cc3F)nn12.COCCBr
products: COCCN1CCC(n2cc(-c3ccc4nnc(C(C)C)n4n3)c(-c3ccc(F)cc3F)n2)CC1
Answer: CN(C)C=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: COC(=O)c1ccc2nc(-c3ccc(NC(C)=O)cc3)c(N(C)C(C)C)nc2c1
products: CC(=O)Nc1ccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)cc1
Answer: CO.O.[Na+].[OH-]
Task: reagent prediction
reactants: COC(=O)C1CC=C(c2c(-c3ccccc3)n(C)c3ccccc23)CC1
products: Cn1c(-c2ccccc2)c(C2=CCC(C(=O)O)CC2)c2ccccc21
Answer: CCO.[K+].[OH-]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)NCCCCCCCCCCC(=O)O.CN(C)CCCN
products: CN(C)CCCNC(=O)CCCCCCCCCCNC(=O)OC(C)(C)C
Answer: C1CCOC1.ClCCl.O=C(n1ccnc1)n1ccnc1
Task: reagent prediction
reactants: COC(=O)c1c(C)n(-c2ccccc2)c(=O)c2c([N+](=O)[O-])cccc12
products: COC(=O)c1c(C)n(-c2ccccc2)c(=O)c2c(N)cccc12
Answer: C1CCOC1.Cl.[Zn]
Task: reagent prediction
reactants: COc1cc([N+](=O)[O-])ccc1OCC(C)(C)N1CCCC1
products: COc1cc(N)ccc1OCC(C)(C)N1CCCC1
Answer: CCOC(C)=O.[Pd]
Task: reagent prediction
reactants: COC(=O)c1nn(C)c2cc(C(F)(F)F)ccc12
products: Cn1nc(C(=O)O)c2ccc(C(F)(F)F)cc21
Answer: C1CCOC1.Cl.[Na+].[OH-]
Task: reagent prediction
reactants: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(SCc4nccn4CCCC)cc2)CCN3CC(C)C)cc1.O=C(OO)c1cccc(Cl)c1
products: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nccn4CCCC)cc2)CCN3CC(C)C)cc1
Answer: ClCCl.O=S([O-])([O-])=S.[Na+].[Na+]
Task: reagent prediction
reactants: O=C1c2ccccc2C(=O)N1Cc1cc(Cl)c(Cl)s1
products: NCc1cc(Cl)c(Cl)s1
Answer: C1CCOC1.CO.NN.O
Task: reagent prediction
reactants: CO.COc1nc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccc1Br
products: COC(=O)c1cccc(OCc2nc3ccc(Oc4ccc(Br)c(OC)n4)cc3n2C)c1
Answer: C[Si](C)(C)C=[N+]=[N-].Cc1ccccc1
Task: reagent prediction
reactants: CCCN(CCC)CCCC1CCN(CCN)CC1.O=C1Nc2cccnc2N(C(=O)Cl)c2ccccc21
products: CCCN(CCC)CCCC1CCN(CCNC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
Answer: CCOC(C)=O
Task: reagent prediction
reactants: CC(=O)Cl.CC1(C)CN(C2CCN(CCc3ccc(F)cc3)CC2)c2cc(CN)ccc21
products: CC(=O)NCc1ccc2c(c1)N(C1CCN(CCc3ccc(F)cc3)CC1)CC2(C)C
Answer: C1CCOC1.CCN(CC)CC.O.[Na+].[OH-]
Task: reagent prediction
reactants: COc1c(Cl)ccc(B(O)O)c1F.O=C(O)c1cc(Cl)c(Cl)c(Cl)n1
products: COc1c(Cl)ccc(-c2nc(C(=O)O)cc(Cl)c2Cl)c1F
Answer: CC#N.CCN(CC)CC.Cl.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O
Task: reagent prediction
reactants: CCOC(=O)CN1CCNCC1.COc1cc(CCC(=O)O)cc(OC)c1OC
products: CCOC(=O)CN1CCN(C(=O)CCc2cc(OC)c(OC)c(OC)c2)CC1
Answer: CCN(CC)CC.CN(C)c1ccncc1.ClCCl.N#N
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCC(Cc2cccc(-c3cccc(CN)c3)c2)CC1
products: CN1CCC(Cc2cccc(-c3cccc(CN)c3)c2)CC1
Answer: CCOCC.Cl.[Al+3].[H-].[H-].[H-].[H-].[Li+]
Task: reagent prediction
reactants: COCc1nc2cc(C(F)(F)F)ccc2c(C)c1C(=O)OC
products: COCc1nc2cc(C(F)(F)F)ccc2c(C)c1C(=O)O
Answer: C1CCOC1.[Li+].[OH-]
Task: reagent prediction
reactants: C=CCc1cc2c(c(CC=C)c1O)CCC(=O)N2CCCN.O=C(Cl)CCl
products: C=CCc1cc2c(c(CC=C)c1O)CCC(=O)N2CCCNC(=O)CCl
Answer: CCN(CC)CC.ClC(Cl)Cl
Task: reagent prediction
reactants: COc1ccc(F)c(-c2ccc(CO)cc2C2=CC3CCC2(C)C3(C)C)c1.O=S(Cl)Cl
products: COc1ccc(F)c(-c2ccc(CCl)cc2C2=CC3CCC2(C)C3(C)C)c1
Answer: CN(C)C=O.ClCCl
Task: reagent prediction
reactants: CC(C)CN.O=S(=O)(Cl)c1ccc(Br)cc1
products: CC(C)CNS(=O)(=O)c1ccc(Br)cc1
Answer: ClCCl
Task: reagent prediction
reactants: N#Cc1ccc(CCCCCO)cc1
products: N#Cc1ccc(CCCCC=O)cc1
Answer: CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl
Task: reagent prediction
reactants: O=C(NCCCn1ccnc1)c1ccc([N+](=O)[O-])cc1
products: Nc1ccc(C(=O)NCCCn2ccnc2)cc1
Answer: C1=CCCCC1.CCO.[Pd]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)n1nc([N+](=O)[O-])cc1C1CC1
products: CC(C)(C)OC(=O)n1nc(N)cc1C1CC1
Answer: CCO.[Pd]
Task: reagent prediction
reactants: CN(C)CCCN.Clc1cc(Cl)ncn1
products: CN(C)CCCNc1cc(Cl)ncn1
Answer: CC(C)O.CCN(C(C)C)C(C)C.O
Task: reagent prediction
reactants: COc1ccc2ccnc(N)c2c1
products: Nc1nccc2ccc(O)cc12
Answer: BrB(Br)Br.ClCCl.N
Task: reagent prediction
reactants: CCCCCCNCCCCCC.Cc1nc2ccc(S(=O)(=O)Cl)cc2s1
products: CCCCCCN(CCCCCC)S(=O)(=O)c1ccc2nc(C)sc2c1
Answer: CCCCCC.CCOC(C)=O.ClC(Cl)Cl
Task: reagent prediction
reactants: Cc1ccc(Br)cc1.Cc1cccc(Cl)c1N
products: Cc1ccc(Nc2c(C)cccc2Cl)cc1
Answer: CC(C)(C)[O-].Cc1ccccc1.[Na+]
Task: reagent prediction
reactants: CCOC(=O)CN1CCN(C(=O)CCc2cc(OC)c(OC)c(OC)c2)CC1
products: COc1cc(CCC(=O)N2CCN(CC(=O)O)CC2)cc(OC)c1OC
Answer: CCOC(C)=O.CO.Cl.[Na+].[OH-]