blc-org/A-secret-data-repo huggingface dataset:
Task: reagent prediction
reactants: COc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1
products: O=c1ccc(-c2ccc(O)cc2)cn1Cc1ccc(Cl)cc1F
Answer: BrB(Br)Br.CO.ClCCl
Task: reagent prediction
reactants: NCCN1CCOCC1.O=C(O)CCc1c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]c2c1CCCC2
products: O=C(CCc1c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]c2c1CCCC2)NCCN1CCOCC1
Answer: CN(C)C=O.O.O=C(n1ccnc1)n1ccnc1
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(C[N+](=O)[O-])c1c[nH]c2cc(F)ccc12
products: CC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(CN)c1c[nH]c2cc(F)ccc12
Answer: CCO.[Ni]
Task: reagent prediction
reactants: CCOC(=O)C1=C(COCCN=[N+]=[N-])NC(=O)N(CCCNC)C1c1ccccc1Cl.O=C(Cl)CCc1ccccc1
products: CCOC(=O)C1=C(COCCN=[N+]=[N-])NC(=O)N(CCCN(C)C(=O)CCc2ccccc2)C1c1ccccc1Cl
Answer: CCN(CC)CC.CCOC(C)=O.ClCCl
Task: reagent prediction
reactants: CC(C)OB(OC(C)C)OC(C)C.COc1cccc(Br)c1
products: COc1cccc(B(O)O)c1
Answer: C1CCOC1.CCCCCC.Cl.[Li]CCCC
Task: reagent prediction
reactants: CC(C)(C)OC(=O)NC1COCCC1Nc1cc(Nc2cccc(C(C)(C)C)n2)c(C(N)=O)nn1
products: CC(C)(C)c1cccc(Nc2cc(NC3CCOCC3N)nnc2C(N)=O)n1
Answer: ClCCl.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: Cc1ccc(Cl)cc1.OB(O)c1ccccc1
products: Cc1ccc(-c2ccccc2)cc1
Answer: C1COCCO1.ClP(Cl)N(C1CCCCC1)C1CCCCC1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]
Task: reagent prediction
reactants: CS(=O)(=O)Nc1ncc(CC(=O)O)s1.Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(N)C2SC1
products: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cnc(NS(C)(=O)=O)s3)C2SC1
Answer: CC(C)=O.CCCCCC.CCOCC.ClCCl.ClP(Cl)(Cl)(Cl)Cl.O.O=C([O-])O.[Na+]
Task: reagent prediction
reactants: CNC(=O)c1cc(Cl)ccn1.CSc1ncc2cc(O)ccc2n1
products: CNC(=O)c1cc(Oc2ccc3nc(SC)ncc3c2)ccn1
Answer: CCO.CCOC(C)=O.CCS.CN(C)C=O.COc1ccc2nc(Cl)ncc2c1.C[S-].C[Si](C)(C)[N-][Si](C)(C)C.ClCCl.O=C([O-])[O-].[Al+3].[Cl-].[Cl-].[Cl-].[K+].[K+].[K+].[Na+]
Task: reagent prediction
reactants: COC(=O)c1ccc(NCCN(C)C(=O)OC(C)(C)C)c([N+](=O)[O-])c1
products: COC(=O)c1ccc(NCCN(C)C(=O)OC(C)(C)C)c(N)c1
Answer: CCOC(C)=O.CO.[Pd]
Task: reagent prediction
reactants: OCCBr.Oc1ccccc1Br
products: OCCOc1ccccc1Br
Answer: CN(C)C=O.O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: CCOC(=O)CNCc1c[nH]c2c(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)cccc12
products: CC(C)Oc1ccc(-c2nc(-c3cccc4c(CNCC(=O)O)c[nH]c34)no2)cc1Cl
Answer: C1CCOC1.CO.O.[Na+].[OH-]
Task: reagent prediction
reactants: CCC1CN(C(=O)C(F)(F)F)CCc2cc(OC)ccc21.O=C1CCC(=O)N1Br
products: CCC1CN(C(=O)C(F)(F)F)CCc2cc(OC)c(Br)cc21
Answer: CC#N
Task: reagent prediction
reactants: NCCCn1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O.O=C(O)Cc1c[nH]c2ccccc12
products: O=C(Cc1c[nH]c2ccccc12)NCCCn1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O
Answer: CCN(CC)CC.CCN=C=NCCCN(C)C.CCOC(C)=O.Cl.ClCCl.Oc1cccc2[nH]nnc12
Task: reagent prediction
reactants: CS(=O)(=O)c1ccccc1N1CCC(NC(=O)C2(NC(=O)c3cc4ccccc4o3)CCCCC2)C(O)C1
products: CS(=O)(=O)c1ccccc1N1CCC(NC(=O)C2(NC(=O)c3cc4ccccc4o3)CCCCC2)C(=O)C1
Answer: CCN(CC)CC.CCOC(C)=O.CS(C)=O
Task: reagent prediction
reactants: CCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(CC(=O)OCC)cc1
products: CCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(CC(=O)O)cc1
Answer: CO.O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: CCCSc1c(C(=O)O)cnn1-c1ccc(C(=O)OC)cc1.CNC1CCCCC1
products: CCCSc1c(C(=O)N(C)C2CCCCC2)cnn1-c1ccc(C(=O)OC)cc1
Answer: CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.On1nnc2ccccc21
Task: reagent prediction
reactants: CCOP(=O)(CCCCCCCCCCCOC(F)(F)c1c(F)c(F)c(F)c(F)c1F)OCC
products: O=P(O)(O)CCCCCCCCCCCOC(F)(F)c1c(F)c(F)c(F)c(F)c1F
Answer: CO.C[Si](C)(C)Br.ClCCl.O
Task: reagent prediction
reactants: CC(C)(C)OC(=O)C(Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)Nc1nc2ccccc2s1
products: O=C(CCCOc1ccc(CC(Nc2nc3ccccc3s2)C(=O)O)cc1)NC1=NCCCN1
Answer: Cc1ccccc1.ClCCl.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: COc1cc(C#Cc2ccc(C#C[Si](C)(C)C)cc2)cc(OC)c1
products: C#Cc1ccc(C#Cc2cc(OC)cc(OC)c2)cc1
Answer: CO.ClCCl.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: CNc1nc(Cl)ncc1F.COc1cc(C(=O)O)ccc1N
products: CNc1nc(Nc2ccc(C(=O)O)cc2OC)ncc1F
Answer: C1COCCO1.Cl
Task: reagent prediction
reactants: COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)c(-c2ccc(OC)cc2)nn3C2CCCCO2)cc1
products: COC(=O)c1ccc(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC)cc4)c3c2)cc1
Answer: C1CCOC1.Cl.O=C([O-])O.[Na+]
Task: reagent prediction
reactants: CCOC(=O)Cn1ncc2c(=O)[nH]c3ccc(C)cc3c21.CI
products: CCOC(=O)Cn1ncc2c(=O)n(C)c3ccc(C)cc3c21
Answer: CN(C)C=O.O.O=C([O-])[O-].[Cs+].[Cs+]
Task: reagent prediction
reactants: CCOC(=O)CC(c1ccccc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
products: O=C(O)CC(c1ccccc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
Answer: C1CCOC1.CCOC(C)=O.CO.Cl.O.O.[Li+].[OH-]
Task: reagent prediction
reactants: CCOC(=O)CCN.COc1ccc2oc(C(Nc3ccc(C(=O)O)cc3)C3CCCCC3)c(Br)c2c1
products: CCOC(=O)CCNC(=O)c1ccc(NC(c2oc3ccc(OC)cc3c2Br)C2CCCCC2)cc1
Answer: CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.Cl.Cl.O.On1nnc2ccccc21
Task: reagent prediction
reactants: CC(=O)CCCN(C)C.NO
products: CC(CCCN(C)C)=NO
Answer: Cl.O.O=C([O-])[O-].[Na+].[Na+]
Task: reagent prediction
reactants: CCOC(=O)c1cc2c(CO)cccc2n1Cc1ccc(Cl)c(Cl)c1
products: CCOC(=O)c1cc2c(C=O)cccc2n1Cc1ccc(Cl)c(Cl)c1
Answer: C1COCCO1.N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O
Task: reagent prediction
reactants: CCc1nn(Cc2ccc(C)nc2OC)c2cccc([N+](=O)[O-])c12
products: CCc1nn(Cc2ccc(C)nc2OC)c2cccc(N)c12
Answer: CCO.O.[Cl-].[Fe].[NH4+]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
products: NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(CN3CCNCC3)cc2)ncc1C(F)(F)F
Answer: ClCCl.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: NO.O=Cc1ccc(S(=O)(=O)C2(c3cc(F)ccc3F)CCC(NS(=O)(=O)C(F)(F)F)CC2)cc1
products: O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C=NO)cc2)CC1)C(F)(F)F
Answer: CC(=O)[O-].CCO.Cl.[Na+]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCC(Nc2nc3cc(N)ccc3o2)CC1.O=C(Cl)C1CCC1
products: CC(C)(C)OC(=O)N1CCC(Nc2nc3cc(NC(=O)C4CCC4)ccc3o2)CC1
Answer: CCN(C(C)C)C(C)C.CN(C)C=O.O
Task: reagent prediction
reactants: COC(=O)c1ccc(C2(NC(=O)C3CC(F)(F)CCN3C(=O)OC(C)(C)C)CC2)cc1
products: COC(=O)c1ccc(C2(NC(=O)C3CC(F)(F)CCN3)CC2)cc1
Answer: CC(C)(C)OC(N)=O
Task: reagent prediction
reactants: O=C(O)CCc1ccc(Br)cc1
products: O=C1CCc2ccc(Br)cc21
Answer: O=S(Cl)Cl.[Al+3].[Cl-].[Cl-].[Cl-]
Task: reagent prediction
reactants: COc1cccc(-c2cccc(C(=O)O)c2)c1
products: O=C(O)c1cccc(-c2cccc(O)c2)c1
Answer: CS(=O)(=O)O.CSCCC(N)C(=O)O.O
Task: reagent prediction
reactants: CCOC(=O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CN(C(=O)OC(C)(C)C)c3ccccc34)cc2)cc1F
products: CC(C)(C)OC(=O)N1CC2(CCN(Cc3ccc(COc4ccc(CCC(=O)O)c(F)c4)cc3)CC2)c2ccccc21
Answer: CCO.O.[K+].[OH-]
Task: reagent prediction
reactants: COc1ccc(C=O)c(N)c1.O=C1CCC(=O)N1Br
products: COc1cc(N)c(C=O)cc1Br
Answer: ClCCl.O.O=S(=O)([O-])[O-].[Na+].[Na+]
Task: reagent prediction
reactants: Nc1cccc(Cl)c1Cl.O=C(Cl)OCC(Cl)(Cl)Cl
products: O=C(Nc1cccc(Cl)c1Cl)OCC(Cl)(Cl)Cl
Answer: CCOC(C)=O.O.[Na+].[OH-]
Task: reagent prediction
reactants: CCOC(=O)c1c(O)nc2cc(C(F)(F)F)ccc2c1C
products: Cc1c(C(=O)O)c(O)nc2cc(C(F)(F)F)ccc12
Answer: C1CCOC1.CO.[Li+].[OH-]
Task: reagent prediction
reactants: COC(=O)c1sc(C(F)(F)F)cc1OC
products: COc1cc(C(F)(F)F)sc1C(=O)O
Answer: CO.O.[K+].[OH-]
Task: reagent prediction
reactants: N#Cc1ccc(NC(=O)OCC(Cl)(Cl)Cl)cn1.c1ccc(-c2nsc(N3CCNCC3)n2)cc1
products: N#Cc1ccc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)cn1
Answer: CCN(C(C)C)C(C)C.CS(C)=O.O
Task: reagent prediction
reactants: CC(C)(O)c1ccc(C(=O)Nc2cc(N3CCCC(C(=O)O)C3)n3nccc3n2)cc1.CC(C)N
products: CC(C)NC(=O)C1CCCN(c2cc(NC(=O)c3ccc(C(C)(C)O)cc3)nc3ccnn23)C1
Answer: CCN=C=NCCCN(C)C.CN(C)C=O.On1nnc2ccccc21
Task: reagent prediction
reactants: C=O.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNC(CC(O)c2ccccc2)C1
products: Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)C(CC(O)c2ccccc2)C1
Answer: CC(=O)O[BH-](OC(C)=O)OC(C)=O.ClCCl.O=C([O-])O.[Na+].[Na+]
Task: reagent prediction
reactants: CCOC1CN(c2cccc(C(=O)OC)c2)CCC1NC(=O)OCc1ccccc1
products: CCOC1CN(c2cccc(C(=O)OC)c2)CCC1N
Answer: C.[Pd]
Task: reagent prediction
reactants: BrCc1ccccc1.CNCc1nc(-c2ccc(-c3ccccc3)cc2)c[nH]1
products: CN(Cc1ccccc1)Cc1nc(-c2ccc(-c3ccccc3)cc2)c[nH]1
Answer: CN(C)C=O.O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: C=C(Cl)C(C)(C)C(=O)OC
products: C=C(Cl)C(C)(C)C(=O)O
Answer: O.[Na+].[OH-]
Task: reagent prediction
reactants: CCOC(=O)CN1CCc2ccc(-c3noc(-c4ccc(OC(C)C)c(C(F)(F)F)c4)n3)cc2CC1
products: CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CC(=O)O)CC4)no2)cc1C(F)(F)F
Answer: CCO.[Na+].[OH-]
Task: reagent prediction
reactants: CNc1nc(OC)ccc1[N+](=O)[O-]
products: CNc1nc(OC)ccc1N
Answer: C1COCCO1.[Pd]
Task: reagent prediction
reactants: CCCCCCCCCCCCCCOc1ccc(CC(=O)OCC)cc1OC
products: CCCCCCCCCCCCCCOc1ccc(CC(=O)O)cc1OC
Answer: CCO.O.[K+].[OH-]
Task: reagent prediction
reactants: CCc1nc(C)n(-c2ccc3c(c2)CC(C)O3)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.O=C([O-])O.[NH3+]O
products: CCc1nc(C)n(-c2ccc3c(c2)CC(C)O3)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Answer: CCOC(C)=O.CS(C)=O.[Cl-].[Na+]
Task: reagent prediction
reactants: CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(C)c1=O.NC1CCCCC1O
products: Cn1c(=O)c(C(=O)NC2CCCCC2O)c(O)c2ncc(Cc3ccc(F)cc3)cc21
Answer: CCN(CC)CC.Cl
Task: reagent prediction
reactants: COC(=O)C1CCC(C(=O)OC)CC1
products: COC(=O)C1CCC(C(=O)O)CC1
Answer: C1CCOC1.CO.O.[Li+].[OH-]
Task: reagent prediction
reactants: CC(=O)NC(Cc1ccc(OC(C)=O)cc1)C(=O)O.COC(=O)C(C)N
products: COC(=O)C(C)NC(=O)C(Cc1ccc(OC(C)=O)cc1)NC(C)=O
Answer: C1CCOC1.CCN1CCCCC1.CCOC(=O)Cl.Cl
Task: reagent prediction
reactants: CC(C)(N)CO.O=C(O)c1ccc(OCc2c(-c3ccc(F)cc3)noc2CO)nc1
products: CC(C)(CO)NC(=O)c1ccc(OCc2c(-c3ccc(F)cc3)noc2CO)nc1
Answer: C1CCOC1.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CO.Cl.ClCCl.O.On1nnc2ccccc21
Task: reagent prediction
reactants: COCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CN)nc32)C(O)C1O.O=Cc1ccccc1
products: COCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNCc4ccccc4)nc32)C(O)C1O
Answer: C1CCOC1.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CCOC(C)=O.[Na+]
Task: reagent prediction
reactants: CC(C)Oc1ccc(C#N)cc1C(=O)O.FC(F)(F)c1nnc(N2CCNCC2)s1
products: CC(C)Oc1ccc(C#N)cc1C(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1
Answer: O=C(O)C(F)(F)F
Task: reagent prediction
reactants: CCOC(=O)c1ccc(NS(C)(=O)=O)cc1
products: CS(=O)(=O)Nc1ccc(C(=O)O)cc1
Answer: Cl.[Na+].[OH-]
Task: reagent prediction
reactants: CCOC(=O)c1cc(C(C)(C)C)[nH]n1
products: CC(C)(C)c1cc(C(=O)O)n[nH]1
Answer: C1COCCO1.Cl.[Na+].[OH-]
Task: reagent prediction
reactants: O=C=Nc1cccc(F)c1.c1ccc(-c2nsc(N3CCNCC3)n2)cc1
products: O=C(Nc1cccc(F)c1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
Answer: C1CCOC1.CCN(CC)CC
Task: reagent prediction
reactants: CN.Cn1ccc2cc(C=O)ccc21
products: CNCc1ccc2c(ccn2C)c1
Answer: CO.O.[BH4-].[Na+]
Task: reagent prediction
reactants: COC(=O)c1cc(I)c(N)nc1OC
products: COc1nc(N)c(I)cc1C(=O)O
Answer: CO.Cl.O.[Li+].[OH-]
Task: reagent prediction
reactants: CC(C)Oc1ccc(-c2nn(C)cc2CN(C)CCN(C)Cc2ccccc2)cc1
products: CNCCN(C)Cc1cn(C)nc1-c1ccc(OC(C)C)cc1
Answer: CO.[Pd]
Task: reagent prediction
reactants: C=CCc1c(O)ccc([N+](=O)[O-])c1C.CC(=O)OC(C)=O
products: C=CCc1c(OC(C)=O)ccc([N+](=O)[O-])c1C
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: CC(NC(=O)C(COC(C)(C)C)NC(=O)C(N)CC(=O)OC(C)(C)C)C(=O)O.Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)OCc2ccccc2)C(=O)O)cc1
products: Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)OCc2ccccc2)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)NC(COC(C)(C)C)C(=O)NC(C)C(=O)O)cc1
Answer: CCOC(=O)Cl.CN(C)C=O.CN1CCOCC1
Task: reagent prediction
reactants: CS(=O)(=O)Cl.OCc1c(OC(F)F)ccc2ccccc12
products: CS(=O)(=O)OCc1c(OC(F)F)ccc2ccccc12
Answer: ClCCl
Task: reagent prediction
reactants: Clc1ncc(Cl)c(Cl)n1.NC1COC2C1OCC2N1C(=O)c2ccccc2C1=O
products: O=C1c2ccccc2C(=O)N1C1COC2C(Nc3nc(Cl)ncc3Cl)COC21
Answer: CO
Task: reagent prediction
reactants: Cc1cc([N+](=O)[O-])cnc1F
products: Cc1cc(N)cnc1F
Answer: CCO.[Pd]
Task: reagent prediction
reactants: CCN(CC)CCCNC(=O)Cn1ncc(-c2ccc(OC)cc2)c1-c1ccccc1
products: CCN(CC)CCCNC(=O)Cn1ncc(-c2ccc(O)cc2)c1-c1ccccc1
Answer: CCCS.CCC[S-].CN(C)C=O.Cl.ClCCl.[Na]
Task: reagent prediction
reactants: CCCOc1cccc2oc(C(=O)OCC)c(C)c12
products: CCCOc1cccc2oc(C(=O)O)c(C)c12
Answer: C1CCOC1.[Li+].[OH-]
Task: reagent prediction
reactants: CCc1nc(N2CC(NC(=O)OC(C)(C)C)C2)sc1C(=O)OC
products: CCc1nc(N2CC(N)C2)sc1C(=O)OC
Answer: C1COCCO1.CCOC(C)=O.CO.Cl
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(OCc4ccccc4)cccc32)C1
products: CC(C)(C)OC(=O)N1CCCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(O)cccc32)C1
Answer: CCOC(C)=O.[Pd]
Task: reagent prediction
reactants: O=C1CCC(=O)N1Cl.O=[N+]([O-])c1cccc(F)c1
products: O=[N+]([O-])c1cccc(F)c1Cl
Answer: C1CCOC1.C[Si](C)(C)[N-][Si](C)(C)C.[Na+]
Task: reagent prediction
reactants: CC(C)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.Cc1n[nH]c2ccc(S(=O)(=O)Cl)cc12
products: Cc1n[nH]c2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)cc12
Answer: CCCCCC.ClCCl.O=C([O-])O.[Na+]
Task: reagent prediction
reactants: CCOC(=O)C(=O)Nc1cc(C(C)C)ccc1CCN.COc1ccc(C#N)cc1S(=O)(=O)Cl
products: CCOC(=O)C(=O)Nc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1OC
Answer: C1CCOC1.O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: O=C(CCc1ccccc1)N1CCC(O)CC1
products: O=C1CCN(C(=O)CCc2ccccc2)CC1
Answer: CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl
Task: reagent prediction
reactants: COC(=O)c1cc(Br)nc2c1[nH]c1cc(OCc3ccccc3)ccc12
products: COC(=O)c1cc(Br)nc2c1[nH]c1cc(O)ccc12
Answer: CCCCCC.CCOC(C)=O.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: COC(=O)CCc1ccc(OCc2ccc(Cn3nc(-c4ccc(C(F)(F)F)cc4)cc3C=Cc3ccccc3)cc2)cc1
products: O=C(O)CCc1ccc(OCc2ccc(Cn3nc(-c4ccc(C(F)(F)F)cc4)cc3C=Cc3ccccc3)cc2)cc1
Answer: C1CCOC1.CO.Cl.O.[Na+].[OH-]
Task: reagent prediction
reactants: Cc1cccc(Cl)n1.OO
products: Cc1cccc(Cl)[n+]1[O-]
Answer: CC(=O)O.O=C([O-])O.[Na+]
Task: reagent prediction
reactants: CCOC(=O)CCc1cc(CCC(=O)OCC)cc(C(O)c2ccc(F)cc2)c1
products: CCOC(=O)CCc1cc(CCC(=O)OCC)cc(C(=O)c2ccc(F)cc2)c1
Answer: CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl
Task: reagent prediction
reactants: CCCc1cc(OCc2ccccc2)ccc1O.CCOC(=O)CBr
products: CCCc1cc(OCc2ccccc2)ccc1OCC(=O)OCC
Answer: CN(C)C=O.[H-].[Na+]
Task: reagent prediction
reactants: CCN(Cc1cnc[nH]1)c1ccc(F)c(C=O)c1F
products: CCN(Cc1cnc[nH]1)c1ccc(F)c(CO)c1F
Answer: CO.[BH4-].[Na+]
Task: reagent prediction
reactants: CC#CCOc1ccc(S(=O)(=O)NC(C(=O)OC)c2ccc(OCCNC(=O)OC(C)(C)C)cc2)cc1
products: CC#CCOc1ccc(S(=O)(=O)NC(C(=O)OC)c2ccc(OCCN)cc2)cc1
Answer: ClCCl.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: BrCCCCCCCCCc1ccccc1.COc1cc([N+](=O)[O-])c2nccc(C)c2c1O
products: COc1cc([N+](=O)[O-])c2nccc(C)c2c1OCCCCCCCCCc1ccccc1
Answer: CC1CO1.CCN(CC)CC.CN(C)P(=O)(N(C)C)N(C)C
Task: reagent prediction
reactants: CCOP(=O)(OCC)C1CCc2c([N+](=O)[O-])c(C(F)(F)F)cc3[nH]c(=O)c(=O)n1c23
products: CCOP(=O)(OCC)C1CCc2c(N)c(C(F)(F)F)cc3[nH]c(=O)c(=O)n1c23
Answer: CCO.[Pd]
Task: reagent prediction
reactants: CC(=O)c1ccc(Cl)c(Cl)c1Cl
products: CC(O)c1ccc(Cl)c(Cl)c1Cl
Answer: CO.[BH4-].[Na+]
Task: reagent prediction
reactants: COc1cccc(C=O)c1O.O=C1CCC(=O)N1Cl
products: COc1cc(Cl)cc(C=O)c1O
Answer: CC(=O)O.O
Task: reagent prediction
reactants: CCOC(=O)CCC(C)(C)CCCC(=O)CCCCCC(C)(C)C(=O)OCC
products: CCOC(=O)CCC(C)(C)CCCC(O)CCCCCC(C)(C)C(=O)OCC
Answer: CC(C)O.O.[BH4-].[Na+]
Task: reagent prediction
reactants: O=C1C(=O)N2c3c(cccc31)CCC2c1ccccc1.O=C1CCC(=O)N1Cl
products: O=C1C(=O)N2c3c(cc(Cl)cc31)CCC2c1ccccc1
Answer: CN(C)C=O
Task: reagent prediction
reactants: Nc1nc(-c2c(OCc3ccccc3)ccc3ccccc23)co1
products: Nc1nc(-c2c(O)ccc3ccccc23)co1
Answer: CCO.[H][H].[Pd]
Task: reagent prediction
reactants: COC(=O)c1cc(-c2ccc(Cl)cc2)c[nH]1
products: O=C(O)c1cc(-c2ccc(Cl)cc2)c[nH]1
Answer: CCO.CCO.O.[Na+].[OH-]
Task: reagent prediction
reactants: Nc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCNCC4)n(CC4CC4)c3n2)cn1.O=C(O)Cn1ccnc1
products: Nc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCN(C(=O)Cn5ccnc5)CC4)n(CC4CC4)c3n2)cn1
Answer: CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.CO.Cl.ClCCl.O.On1nnc2ccccc21
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCC(c2ccc(N)c(OC(F)(F)F)c2)CC1.FC(F)(F)c1cnc(Cl)nc1Cl
products: CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)c(OC(F)(F)F)c2)CC1
Answer: CC(C)(C)O.CCN(CC)CC.CCOCC.ClCCCl.[Cl-].[Cl-].[Zn+2]
Task: reagent prediction
reactants: COC(=O)c1cccc(-c2nc3ccccn3c2-c2ccnc(Cl)n2)c1.COc1cc(CCN2CCCCC2)c(F)cc1N
products: COC(=O)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cc(F)c(CCN4CCCCC4)cc3OC)n2)c1
Answer: CC(C)O.Cc1ccc(S(=O)(=O)O)cc1.ClCCl
Task: reagent prediction
reactants: CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC(C)C)C3)C(C)C(O[Si](C)(C)C(C)(C)C)CC1=O)C(C)CC2OC.O=[N+]([O-])c1ccccc1S(=O)(=O)Cl
products: CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OS(=O)(=O)c4ccccc4[N+](=O)[O-])C(OC(C)C)C3)C(C)C(O[Si](C)(C)C(C)(C)C)CC1=O)C(C)CC2OC
Answer: CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)c1ccncc1.ClCCl
Task: reagent prediction
reactants: O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CC3CCCN3C1C2
products: O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CC3CCCN3C1C2
Answer: CCO.[NH4+].[OH-].[Pd]
Task: reagent prediction
reactants: CCCBr.CCOc1ccc(-c2ccc3c(c2)COC3=O)c(O)c1OC
products: CCCOc1c(-c2ccc3c(c2)COC3=O)ccc(OCC)c1OC
Answer: CC#N.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: CCCCc1ccc(C2CC2C(=O)OCC)s1
products: CCCCc1ccc(C2CC2C(=O)O)s1
Answer: CO.Cl.O.[Cl-].[K+].[Na+].[OH-]
Task: reagent prediction
reactants: COc1ccc2nc(SCc3cccc4c3N(C)CCC4)[nH]c2c1.O=C(OO)c1cccc(Cl)c1
products: COc1ccc2nc(S(=O)Cc3cccc4c3N(C)CCC4)[nH]c2c1
Answer: ClCCl.O=C([O-])[O-].[Na+].[Na+]
Task: reagent prediction
reactants: CN1CCC(O)CC1.CS(=O)(=O)Cl
products: CN1CCC(OS(C)(=O)=O)CC1
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: Cc1nc(-n2nc(C(C)(C)COCc3ccccc3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
products: Cc1nc(-n2nc(C(C)(C)CO)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
Answer: CCOC(C)=O.O=CO.[Pd]
Task: reagent prediction
reactants: Cc1ccc(C=O)cc1F.NC1CCN(CCn2c(=O)cnc3ccc(F)cc32)CC1
products: Cc1ccc(CNC2CCN(CCn3c(=O)cnc4ccc(F)cc43)CC2)cc1F
Answer: CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.ClC(Cl)Cl.O=C([O-])O.[Na+].[Na+]
Task: reagent prediction
reactants: C1CNC1.Fc1ccc(Br)cn1
products: Brc1ccc(N2CCC2)nc1
Answer: CS(C)=O.Cl.O=C([O-])[O-].[Cs+].[Cs+]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)C(CN)C1CC1.COC(=O)c1ncc2cc(Oc3ccccc3)ccc2c1O
products: CC(C)(C)OC(=O)C(CNC(=O)c1ncc2cc(Oc3ccccc3)ccc2c1O)C1CC1
Answer: C1CCC2=NCCCN2CC1.CC(=O)N(C)C
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCN(Cc2c(O)ccc3c2OC(=Cc2c[nH]c4ccccc24)C3=O)CC1
products: O=C1C(=Cc2c[nH]c3ccccc23)Oc2c1ccc(O)c2CN1CCNCC1
Answer: C1COCCO1.Cl.ClCCl
Task: reagent prediction
reactants: CCOC(=O)C1CN(Cc2ccccc2)CC1c1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)cc1
products: COc1cc(CC(=O)Nc2ccc(C3CN(Cc4ccccc4)CC3C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
Answer: CC#N.CCO.[Na+].[OH-]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCNCC1.O=C(O)CC(c1ccccc1)c1ccccc1
products: CC(C)(C)OC(=O)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
Answer: CN(C)c1ccncc1.ClCCCl.ClCCl
Task: reagent prediction
reactants: CCCCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NCCCc1ccncc1.O=C(OO)c1cccc(Cl)c1
products: CCCCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NCCCc1cc[n+]([O-])cc1
Answer: ClC(Cl)Cl.[Na+].[OH-]
Task: reagent prediction
reactants: CCC(=O)NCc1cncc(Br)c1.CN1C(=O)CCc2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc21
products: CCC(=O)NCc1cncc(-c2cc3c(cc2F)N(C)C(=O)CC3)c1
Answer: CCOC(C)=O.CN(C)C=O.O=C([O-])O.O=C([O-])[O-].[Na+].[Na+].[Na+]
Task: reagent prediction
reactants: CSCCC1CNCCN1C(=O)OC(C)(C)C.Cc1cccc(C(=O)O)c1C
products: CSCCC1CN(C(=O)c2cccc(C)c2C)CCN1C(=O)OC(C)(C)C
Answer: CCCCCC.CCN(CC)CC.CCN=C=NCCCN(C)C.CCOC(C)=O.Cl.ClCCl.On1nnc2ccccc21
Task: reagent prediction
reactants: CCOC(=O)COCCc1cn(C)c2c(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)cccc12
products: CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCOCC(=O)O)cn(C)c34)no2)cc1Cl
Answer: C1CCOC1.Cl.[Na+].[OH-]
Task: reagent prediction
reactants: O=c1cc(CCBr)c2ccccc2[nH]1.c1ccc2c(C3CCNCC3)c[nH]c2c1
products: O=c1cc(CCN2CCC(c3c[nH]c4ccccc34)CC2)c2ccccc2[nH]1
Answer: CN(C)C=O.O=C([O-])O.[Na+]
Task: reagent prediction
reactants: CCO.O=C(O)c1ccc(O)c(O)c1
products: CCOC(=O)c1ccc(O)c(O)c1
Answer: O.O=S(=O)(O)O
Task: reagent prediction
reactants: O=C=Nc1ccc(Cl)cc1.OCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
products: O=C(Nc1ccc(Cl)cc1)OCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
Answer: Cc1ccccc1.c1ccncc1
Task: reagent prediction
reactants: CCCCCC(=O)Cl.COc1cc(OC)c2c(=O)[nH]c(-c3ccc(N4CCNCC4)cc3)nc2c1
products: CCCCCC(=O)N1CCN(c2ccc(-c3nc4cc(OC)cc(OC)c4c(=O)[nH]3)cc2)CC1
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: COC(=O)Cc1ccc(OCC(C)=O)c(Cl)c1.NCC(O)c1cccc(Cl)c1
products: COC(=O)Cc1ccc(OCC(C)NCC(O)c2cccc(Cl)c2)c(Cl)c1
Answer: CO.[BH3-]C#N.[Na+].c1ccccc1
Task: reagent prediction
reactants: COCCOc1ccnc(Cl)n1.Cc1cc(N)cc(B2OC(C)(C)C(C)(C)O2)c1
products: COCCOc1ccnc(Nc2cc(C)cc(B3OC(C)(C)C(C)(C)O3)c2)n1
Answer: C1COCCO1.CS(=O)(=O)O
Task: reagent prediction
reactants: CC(=O)OC(C)=O.CC(C)(C)[Si](C)(C)OC1C=C(SCCCCCCO)C(=O)C1
products: CC(=O)OCCCCCCSC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O
Answer: CO.c1ccncc1
Task: reagent prediction
reactants: CC1(C)NCC1N.Cn1cc(C(=O)O)c(=O)c2cc3cc(F)c(F)cc3nc21
products: Cn1cc(C(=O)O)c(=O)c2cc3cc(F)c(N4CC(N)C4(C)C)cc3nc21
Answer: CS(=O)(=O)O.CS(=O)(=O)O
Task: reagent prediction
reactants: CCCCc1ccc(-c2ccc(C(=O)OC)cc2)cc1
products: CCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
Answer: C1CCOC1.O.[Na+].[OH-]
Task: reagent prediction
reactants: COC(=O)CCCCCCc1nc(-c2ccccc2)co1
products: O=C(O)CCCCCCc1nc(-c2ccccc2)co1
Answer: CO.Cl.O.[Na+].[OH-]
Task: reagent prediction
reactants: CC1COCCN1c1cc(CS(=O)(=O)c2ccc(Cl)cc2)nc(-c2ccc(N)cc2)n1.O=C(Cl)Oc1ccccc1
products: CC1COCCN1c1cc(CS(=O)(=O)c2ccc(Cl)cc2)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1
Answer: C1COCCO1.CCOC(C)=O.O=C([O-])O.[Na+]
Task: reagent prediction
reactants: Cc1nc(-c2ncc(C(=O)O)cn2)no1.NC1CCOCC1
products: Cc1nc(-c2ncc(C(=O)NC3CCOCC3)cn2)no1
Answer: CCN=C=NCCCN(C)C.ClCCl.On1nnc2ccccc21
Task: reagent prediction
reactants: COC(=O)C1CCc2onc(-c3ccc(OC)cc3)c2CC1
products: COc1ccc(-c2noc3c2CCC(C(=O)O)CC3)cc1
Answer: CO.O.[K+].[OH-]
Task: reagent prediction
reactants: CC(CCc1ccccc1)NC1CCC(c2ccc3[nH]c(=O)oc3c2)CC1.CC=O
products: CCN(C(C)CCc1ccccc1)C1CCC(c2ccc3[nH]c(=O)oc3c2)CC1
Answer: Cl
Task: reagent prediction
reactants: CCCCC(Cc1ccc(OCCNC(=O)c2ccc(OC(C)C)nc2)cc1)C(=O)OCC
products: CCCCC(Cc1ccc(OCCNC(=O)c2ccc(OC(C)C)nc2)cc1)C(=O)O
Answer: [Na+].[OH-]
Task: reagent prediction
reactants: COc1cc2oc(=O)cc(C(C)C)c2cc1O.ClCCCN1CCN(c2ccccc2)CC1
products: COc1cc2oc(=O)cc(C(C)C)c2cc1OCCCN1CCN(c2ccccc2)CC1
Answer: CN(C)C=O.O=C([O-])[O-].[I-].[K+].[K+].[K+]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)CN1CCCN(Cc2ccc([N+](=O)[O-])cc2)CCN(CC(=O)OC(C)(C)C)CCCNCC1
products: CC(C)(C)OC(=O)CN1CCCN(Cc2ccc(N)cc2)CCN(CC(=O)OC(C)(C)C)CCCNCC1
Answer: CCO.CCOCC.O=C([O-])[O-].[Ca+2].[Pd]
Task: reagent prediction
reactants: COC(=O)c1ccc2c(c1)c(=O)[nH]c1nccc(Nc3ccc(NC(=O)c4ccccc4)cc3)c12
products: O=C(O)c1ccc2c(c1)c(=O)[nH]c1nccc(Nc3ccc(NC(=O)c4ccccc4)cc3)c12
Answer: C1CCOC1.O.[Li+].[OH-]
Task: reagent prediction
reactants: CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cc(C)c2c1OC(C)(C)C2.O=[N+]([O-])O
products: CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)c([N+](=O)[O-])c(C)c2c1OC(C)(C)C2
Answer: CC(=O)OC(C)=O.O=C([O-])O.[Na+]
Task: reagent prediction
reactants: N#Cc1ccccc1Sc1ccccc1N.[N-]=[N+]=[N-]
products: Nc1ccccc1Sc1ccccc1-c1nnn[nH]1
Answer: CC(=O)O.CN(C)C=O.O.[Cl-].[NH4+].[Na+]
Task: reagent prediction
reactants: CC(C)O.Oc1ccc(Cc2cc(Br)sc2Cl)cc1
products: CC(C)Oc1ccc(Cc2cc(Br)sc2Cl)cc1
Answer: C1CCOC1.CC(C)OC(=O)N=NC(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Task: reagent prediction
reactants: CCOC(=O)c1cc2cc(OCCOC)cc(N(CC3CC3)S(=O)(=O)c3ccccn3)c2[nH]1
products: COCCOc1cc(N(CC2CC2)S(=O)(=O)c2ccccn2)c2[nH]c(C(=O)O)cc2c1
Answer: C1CCOC1.CCO.[Na+].[OH-]
Task: reagent prediction
reactants: CCOC(=O)c1ccc(C#Cc2ccc(C3(OCc4ccccc4)CC3)cc2)cc1
products: O=C(O)c1ccc(C#Cc2ccc(C3(OCc4ccccc4)CC3)cc2)cc1
Answer: CCO.[Na+].[OH-]
Task: reagent prediction
reactants: COC(=O)c1ccccc1COc1ccc(CCO)cc1.CS(=O)(=O)Cl
products: COC(=O)c1ccccc1COc1ccc(CCOS(C)(=O)=O)cc1
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: BrCc1ccccc1.O=[N+]([O-])c1cc(O)cc(Br)c1
products: O=[N+]([O-])c1cc(Br)cc(OCc2ccccc2)c1
Answer: CC(C)=O.O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CC(N(Cc2ccc(F)cc2F)C(=O)OCC(Cl)(Cl)Cl)CC1C(=O)O.N#Cc1ccccc1N1CCNCC1
products: CC(C)(C)OC(=O)N1CC(N(Cc2ccc(F)cc2F)C(=O)OCC(Cl)(Cl)Cl)CC1C(=O)N1CCN(c2ccccc2C#N)CC1
Answer: CCN(CC)CC.CCN=C=NCCCN(C)C.Cl.ClCCl.On1nnc2ccccc21