blc-org/A-secret-data-repo huggingface dataset:
Task: reagent prediction
reactants: COc1ccc(C2(C#N)CCC(=O)CC2)cc1OC1CCCC1.NO
products: COc1ccc(C2(C#N)CCC(=NO)CC2)cc1OC1CCCC1
Answer: Cl.c1ccncc1
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCC(CC(O)C#N)CC1.CS(=O)(=O)Cl
products: CC(C)(C)OC(=O)N1CCC(CC(C#N)OS(C)(=O)=O)CC1
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: C=CC(=O)Cl.OC12CC3CC(C1)CC(O)(C3)C2
products: C=CC(=O)OC12CC3CC(CC(O)(C3)C1)C2
Answer: C1CCOC1.CCN(CC)CC.O
Task: reagent prediction
reactants: COc1cccc(Nc2cc(Cl)ncn2)c1.NCCO
products: COc1cccc(Nc2cc(NCCO)ncn2)c1
Answer: CCCCO.CCN(C(C)C)C(C)C
Task: reagent prediction
reactants: CCCN(C)c1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1[N+](=O)[O-]
products: CCCN(C)c1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1N
Answer: CC(=O)O
Task: reagent prediction
reactants: Fc1ccc2c(c1)CC1(CCN(Cc3ccccc3)CC1)O2
products: Fc1ccc2c(c1)CC1(CCNCC1)O2
Answer: CCOC(=O)Cl.Cc1ccccc1
Task: reagent prediction
reactants: CC(C)(C)C(=O)CBr.CCC(CC)(c1ccc(O)c(C)c1)c1cc2ccc(C(=O)OC)cc2s1
products: CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1cc2ccc(C(=O)OC)cc2s1
Answer: CC(C)=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: CCCCCCN1CC2C(C1=O)C2(C)c1cccc(-c2ccccn2)c1
products: CCCCCCN1CC2C(C1)C2(C)c1cccc(-c2ccccn2)c1
Answer: C1CCOC1.[H-].[Li]
Task: reagent prediction
reactants: BrCc1ccccc1.Oc1cccnc1Cl
products: Clc1ncccc1OCc1ccccc1
Answer: CC(C)=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: COc1cc(OC)c(Cl)c(-c2nc3cnc(Cl)nc3n(C)c2=O)c1Cl.Cc1cccc([N+](=O)[O-])c1N
products: COc1cc(OC)c(Cl)c(-c2nc3cnc(Nc4c(C)cccc4[N+](=O)[O-])nc3n(C)c2=O)c1Cl
Answer: CN(C)C=O.[H-].[Na+]
Task: reagent prediction
reactants: C=CC(=O)Cl.Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
products: C=CC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
Answer: C1CCOC1
Task: reagent prediction
reactants: COC(=O)c1cc2c3cc(C)ccc3n(C)c2s1
products: Cc1ccc2c(c1)c1cc(C(=O)O)sc1n2C
Answer: [K+].[OH-]
Task: reagent prediction
reactants: CO.Cc1cc(CC(=O)O)c(C)s1
products: COC(=O)Cc1cc(C)sc1C
Answer: O=S(=O)(O)O
Task: reagent prediction
reactants: BrCc1ccccc1.CCOC(=O)c1c(O)cc(C(F)(F)F)nc1C(F)(F)F
products: CCOC(=O)c1c(OCc2ccccc2)cc(C(F)(F)F)nc1C(F)(F)F
Answer: CC(C)=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: COC(=O)COc1ccc(C(C)=O)cc1Br.OB(O)c1cccc(C(F)(F)F)c1
products: COC(=O)COc1ccc(C(C)=O)cc1-c1cccc(C(F)(F)F)c1
Answer: CC(C)(C)O.CCOC(C)=O.O.O=C([O-])[O-].[K+].[K+].[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: Cc1c(Cl)ncnc1Cl.N#CCC(C1CCNCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
products: Cc1c(Cl)ncnc1N1CCC(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
Answer: CCN(C(C)C)C(C)C.CCO
Task: reagent prediction
reactants: O=[N+]([O-])c1cc(OCc2ccccc2)c(C2CCCCC2)cc1C(F)(F)F
products: Nc1cc(OCc2ccccc2)c(C2CCCCC2)cc1C(F)(F)F
Answer: CO.Cl[Ni]Cl.[BH4-].[Na+]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCC(=Cc2ccc([N+](=O)[O-])cc2)CC1
products: O=[N+]([O-])c1ccc(C=C2CCNCC2)cc1
Answer: ClCCl.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: COc1cc([N+](=O)[O-])c(C#N)cc1OCCCN1CCOCC1
products: COc1cc(N)c(C#N)cc1OCCCN1CCOCC1
Answer: Cl.O.O=S([O-])S(=O)[O-].[Na+].[Na+].[Na+].[OH-]
Task: reagent prediction
reactants: CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2CCN4C)CC1N.CO
products: COC(=O)c1cn2c3c(c(N4CC(C)C(N)C4)c(F)cc3c1=O)CCN2C
Answer: O=S(Cl)Cl
Task: reagent prediction
reactants: CC(C)(O)CN.CCCCc1noc(C)c1CCc1nc(C)c(C(=O)O)s1
products: CCCCc1noc(C)c1CCc1nc(C)c(C(=O)NCC(C)(C)O)s1
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: CNC.Clc1cc(Cl)nc(Cl)n1
products: CN(C)c1cc(Cl)nc(Cl)n1
Answer: Cl.ClCCl
Task: reagent prediction
reactants: CC(C)(C)NS(=O)(=O)c1cnc(-c2cn(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)cn2)s1
products: NS(=O)(=O)c1cnc(-c2cn(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)cn2)s1
Answer: ClCCl.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: CC(C)(C)[Si](C)(C)OCCN(C(=O)c1nc(CC2(c3ccccc3)CCCC2)nc(O)c1OCc1ccccc1)C1COC1
products: O=C(c1nc(CC2(c3ccccc3)CCCC2)nc(O)c1OCc1ccccc1)N(CCO)C1COC1
Answer: C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.[F-]
Task: reagent prediction
reactants: COC(=O)Cc1c(OC(=O)c2ccc(NC3=NCCN3)cc2)ccc2cc(C(=N)N)ccc12
products: N=C(N)c1ccc2c(CC(=O)O)c(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1
Answer: CS(=O)(=O)O
Task: reagent prediction
reactants: COC(=O)CCc1c(C)[nH]c(C=O)c1C
products: Cc1[nH]c(C=O)c(C)c1CCC(=O)O
Answer: Cl.[Na+].[OH-]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC1CCCc2ccc(O)cc21
products: CC(C)(C)OC(=O)NC1CCCc2ccc(O)cc21
Answer: CCN(C(C)C)C(C)C.CCOC(C)=O.Cl.ClCCl
Task: reagent prediction
reactants: Clc1ccccc1.NCC1CCNCC1
products: c1ccc(NCC2CCNCC2)cc1
Answer: C1COCCO1.CC(C)(C)[O-].[Na+]
Task: reagent prediction
reactants: COC(=O)C(Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)NC(=O)c1c(C)cccc1Cl
products: Cc1cccc(Cl)c1C(=O)NC(Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)C(=O)O
Answer: CCO.[Na+].[OH-]
Task: reagent prediction
reactants: CC(C)(C#N)c1cccc(Cl)c1
products: CC(C)(CN)c1cccc(Cl)c1
Answer: C1CCOC1.Cl.N
Task: reagent prediction
reactants: COc1cc(C=O)ccc1-c1ccccc1
products: O=Cc1ccc(-c2ccccc2)c(O)c1
Answer: BrB(Br)Br.ClCCl.O
Task: reagent prediction
reactants: CC(=O)N1Cc2cnc(Cl)cc2C=Cc2ccccc21.OB(O)c1ccccc1
products: CC(=O)N1Cc2cnc(-c3ccccc3)cc2C=Cc2ccccc21
Answer: COc1ccc(-c2nc3c(cc2F)CN(C(C)=O)c2ccccc2C=C3)cn1
Task: reagent prediction
reactants: NCCCOc1cccc2nccn12.O=S(=O)(Cl)c1ccccc1
products: O=S(=O)(NCCCOc1cccc2nccn12)c1ccccc1
Answer: CC#N.CCN(CC)CC.Cl.Cl.ClCCl
Task: reagent prediction
reactants: CC(COC1CCN(c2nc3ccc(O)cc3o2)CC1)NC(=O)OC(C)(C)C.OCCC1CC1
products: CC(COC1CCN(c2nc3ccc(OCCC4CC4)cc3o2)CC1)NC(=O)OC(C)(C)C
Answer: C1CCOC1.CCN(CC)CC.CCOC(C)=O.CN(C)C=O.CS(=O)(=O)Cl.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#C[Si](C)(C)C
products: C#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
Answer: C1CCOC1.O.[Cs+].[F-]
Task: reagent prediction
reactants: COc1cc(C(C)=O)ccc1OCCCCl
products: CC(=O)c1ccc(OCCCCl)c(O)c1
Answer: O=S(=O)(O)O
Task: reagent prediction
reactants: Nc1c(C(=O)O)cccc1[N+](=O)[O-]
products: Nc1cccc(C(=O)O)c1N
Answer: C.C1CCOC1.CO.[Pd]
Task: reagent prediction
reactants: CCCCOc1cccc(C)n1.O=C(OO)c1cccc(Cl)c1
products: CCCCOc1cccc(C)[n+]1[O-]
Answer: CCOCC
Task: reagent prediction
reactants: CCCc1nc2c(C)cccc2n1Cc1ccc(-c2ccccc2C#N)nc1.[N-]=[N+]=[N-]
products: CCCc1nc2c(C)cccc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)nc1
Answer: CCCC[Sn](Cl)(CCCC)CCCC.[Na+]
Task: reagent prediction
reactants: COc1cnc(Cl)cc1-c1cccc(NCc2cccc(F)c2)n1.NC1CCC(N)CC1
products: COc1cnc(NC2CCC(N)CC2)cc1-c1cccc(NCc2cccc(F)c2)n1
Answer: C1COCCO1.[K+].[OH-]
Task: reagent prediction
reactants: CCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)OC(C)(C)C)cc1)C(C(=O)OCC)N(C(=O)CC(=O)OCC)CC2
products: CCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)C(C(=O)OCC)N(C(=O)CC(=O)OCC)CC2
Answer: ClCCl.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N=[N+]=[N-])C(OC(C)C)C3)C(C)C(O[Si](C)(C)C(C)(C)C)CC1=O)C(C)CC2OC
products: CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N=[N+]=[N-])C(OC(C)C)C3)C(C)C(O)CC1=O)C(C)CC2OC
Answer: CC#N.CCOC(C)=O
Task: reagent prediction
reactants: COC(=O)CBr.COc1cc(C=O)ccc1O
products: COC(=O)COc1ccc(C=O)cc1OC
Answer: CN(C)C=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: Cc1cccc(C)c1O.O=C(Cl)CCl
products: Cc1cccc(C)c1OC(=O)CCl
Answer: CC(C)NCCNC(C)C.CCOC(C)=O.ClCCl
Task: reagent prediction
reactants: O=[N+]([O-])c1ccc(Cl)cc1NCC1CCCCC1
products: Nc1ccc(Cl)cc1NCC1CCCCC1
Answer: CCO.Cl.O.O=C([O-])O.[Fe].[Na+]
Task: reagent prediction
reactants: COC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)nc1
products: CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccc(CO)cn2)cc1
Answer: CCOCC.[Al+3].[H-].[H-].[H-].[H-].[Li+]
Task: reagent prediction
reactants: CCCOc1ccccc1N1CCNCC1.O=c1[nH]c(=O)n(CCCCCl)c2ccccc12
products: CCCOc1ccccc1N1CCN(CCCCn2c(=O)[nH]c(=O)c3ccccc32)CC1
Answer: CC(=O)CC(C)C.Cl.O=C([O-])[O-].[I-].[K+].[Na+].[Na+]
Task: reagent prediction
reactants: CS(=O)(=O)N1CCC(N)CC1.O=S(=O)(Nc1cccc(-c2nc(N3CCOCC3)sc2-c2ccnc(Cl)n2)c1F)c1c(F)cccc1F
products: CS(=O)(=O)N1CCC(Nc2nccc(-c3sc(N4CCOCC4)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)n2)CC1
Answer: OCC(F)(F)F
Task: reagent prediction
reactants: COC(=O)CN1CCC(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
products: COC(=O)CN1CCC(C(=O)Nc2ccc(N3CCNCC3)cc2)CC1
Answer: ClCCl.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: Clc1ccnc(Cl)n1.O=[N+]([O-])c1ccc(O)c(F)c1
products: O=[N+]([O-])c1ccc(Oc2ccnc(Cl)n2)c(F)c1
Answer: CN(C)C=O.O=C([O-])O.O=C([O-])[O-].[K+].[K+].[Na+]
Task: reagent prediction
reactants: CN(Cc1cc(-c2ccccc2C=O)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C
products: CN(Cc1cc(-c2ccccc2CO)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C
Answer: C1CCOC1.CO.O.[BH4-].[Na+]
Task: reagent prediction
reactants: COC(=O)Cl.COc1ccc(CN(c2nc(Nc3cc(C#N)cc(N4CCC5NCCC5C4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1
products: COC(=O)N1CCC2CN(c3cc(C#N)cc(Nc4nc(N(Cc5ccc(OC)cc5)C5CC5)c5ncc(C#N)n5n4)c3Cl)CCC21
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: COCCOc1cc2nccc(Cl)c2cc1C#N.Cc1cc2c(F)c(O)ccc2[nH]1
products: COCCOc1cc2nccc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1C#N
Answer: CN(C)C=O
Task: reagent prediction
reactants: O=C(O)C(Cl)CCl.OCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
products: O=C(OCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(Cl)CCl
Answer: C1CCCCC1.Cc1ccc(S(=O)(=O)O)cc1.O
Task: reagent prediction
reactants: C1COCCN1.O=S(=O)(Nc1ccc(Cl)cc1-n1nnc2ncccc21)c1ccc(Br)c(F)c1
products: O=S(=O)(Nc1ccc(Cl)cc1-n1nnc2ncccc21)c1ccc(N2CCOCC2)c(F)c1
Answer: CN(C)C=O.O.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=P([O-])([O-])[O-].[K+].[K+].[K+].[Pd].[Pd]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4cc(C(N)=O)ccn4)n3)cc2)CC1
products: NC(=O)c1ccnc(CCc2nc(Nc3ccc(C4CCNCC4)cc3)ncc2C(F)(F)F)c1
Answer: ClCCl.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: Cc1cc2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1
products: Cc1cc2ccccn2c1C(=O)c1ccc(N)cc1
Answer: CC(=O)O.CCO.O.[Zn]
Task: reagent prediction
reactants: COc1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)n2)c1
products: Oc1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)n2)c1
Answer: BrB(Br)Br.ClCCl
Task: reagent prediction
reactants: CC(=O)N1CCNCC1.COCCC#Cc1cc(Cl)c(Nc2ncnc3cc(OCCCCl)c(OC)cc23)c2c1OCO2
products: COCCC#Cc1cc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C(C)=O)CC4)c(OC)cc23)c2c1OCO2
Answer: COCCO
Task: reagent prediction
reactants: CC1CCCC1O.N#Cc1ccc(F)cc1C(F)(F)F
products: CC1CCCC1Oc1ccc(C#N)c(C(F)(F)F)c1
Answer: C1CCOC1.O
Task: reagent prediction
reactants: O=C=Nc1ccccc1.OC1CN=C(c2ccc(OC(F)(F)F)cc2)OC1c1ccccc1
products: O=C(Nc1ccccc1)OC1CN=C(c2ccc(OC(F)(F)F)cc2)OC1c1ccccc1
Answer: ClCCCl
Task: reagent prediction
reactants: COc1cccc(S(=O)(=O)Cl)c1.Clc1cnc2[nH]c3c(c2c1)CNCC3
products: COc1cccc(S(=O)(=O)N2CCc3[nH]c4ncc(Cl)cc4c3C2)c1
Answer: O.c1ccncc1
Task: reagent prediction
reactants: CCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3cnc4ccccc4c3)C(F)(F)F)c(Cl)c2)cc1
products: CC(c1ccc(OCc2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1cnc2ccccc2c1)C(F)(F)F
Answer: C1CCOC1.CCO.Cl.O.[Li+].[OH-]
Task: reagent prediction
reactants: II.O=C(O)C1CC1c1ccccc1
products: O=C(O)C1CC1c1ccc(I)cc1
Answer: CC(=O)O.O.O=S(=O)(O)O
Task: reagent prediction
reactants: CN(C)CC1C(=O)CC2CCC1C2.COc1cccc(Br)c1
products: COc1cccc(C2(O)CC3CCC(C3)C2CN(C)C)c1
Answer: C1CCOC1.CCCCCC.[Li]C(C)(C)C
Task: reagent prediction
reactants: [N-]=[N+]=NC1CN(Cc2ccccc2)CC1N=[N+]=[N-]
products: [N-]=[N+]=NC1CN(Cc2ccccc2)CC1N
Answer: C1CCOC1.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Task: reagent prediction
reactants: CC(C)(C)C(=O)Cl.Cc1ccnc(N)c1
products: Cc1ccnc(NC(=O)C(C)(C)C)c1
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Clc1sc(Cl)c2c1CNC2
products: CC(C)(C)OC(=O)N1Cc2c(Cl)sc(Cl)c2C1
Answer: Br.C1COCCO1.[Na+].[OH-]
Task: reagent prediction
reactants: COc1cc(OCCO[Si](C)(C)C(C)(C)C)ccc1[N+](=O)[O-]
products: COc1cc(OCCO[Si](C)(C)C(C)(C)C)ccc1N
Answer: CCOC(C)=O.[Pd]
Task: reagent prediction
reactants: CC(=O)OC(C)=O.Nc1ccc(Br)cc1
products: CC(=O)Nc1ccc(Br)cc1
Answer: CCN(CC)CC.ClCCl.O
Task: reagent prediction
reactants: CCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)C)cn3COCC[Si](C)(C)C)c2ccc(Cl)cc21
products: CCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)C)c3n2)c2ccc(Cl)cc21
Answer: ClCCl.NCCN.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: CC1CCCN1.ClCCCBr
products: CC1CCCN1CCCCl
Answer: CC(C)=O.[Na+].[OH-]
Task: reagent prediction
reactants: O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2c(C(F)(F)F)ccnc12
products: Nc1ccccc1S(=O)(=O)Nc1cccc2c(C(F)(F)F)ccnc12
Answer: CCO.Cl.Cl[Sn]Cl
Task: reagent prediction
reactants: NC1CCN(CCN2C(=O)COc3ncc(Br)cc32)CC1.O=Cc1ccc2c(n1)NC(=O)CO2
products: O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ncc(Br)cc54)CC3)nc2N1
Answer: [BH3-]C#N.[Na+]
Task: reagent prediction
reactants: BrC(Br)(Br)Br.CCCc1cc(CO)cc(CCC)c1OC(C(=O)OC)c1ccc2c(c1)OCO2
products: CCCc1cc(CBr)cc(CCC)c1OC(C(=O)OC)c1ccc2c(c1)OCO2
Answer: C1CCOC1.CC#N.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Task: reagent prediction
reactants: O=CCCc1cc(-c2cccs2)no1.c1ccc(C(c2ccccc2)N2CCNCC2)cc1
products: c1ccc(C(c2ccccc2)N2CCN(CCCc3cc(-c4cccs4)no3)CC2)cc1
Answer: CC(=O)O[BH-](OC(C)=O)OC(C)=O.ClCCl.[Na+]
Task: reagent prediction
reactants: CCc1sc(C(C)=O)cc1-c1ccccc1.O=Cc1ccc(C=O)cc1
products: CCc1sc(C(=O)C=Cc2ccc(C=O)cc2)cc1-c1ccccc1
Answer: CC(C)O.CCO.Cl.O
Task: reagent prediction
reactants: CCOC(=O)Cc1cccc(Oc2cccc(Cl)c2Cl)c1N
products: Nc1c(CC(=O)O)cccc1Oc1cccc(Cl)c1Cl
Answer: O.[Na+].[OH-].c1ccccc1
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCCCC1C(=O)O.CI
products: COC(=O)C1CCCCN1C(=O)OC(C)(C)C
Answer: CCOC(C)=O.CN(C)C=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: O=S(Cl)Cl.OCc1cc2c(cc1F)OCO2
products: Fc1cc2c(cc1CCl)OCO2
Answer: O=C([O-])O.[Na+]
Task: reagent prediction
reactants: Nc1ccc(Br)cc1.OB(O)c1cccc2ccccc12
products: Nc1ccc(-c2cccc3ccccc23)cc1
Answer: CC(=O)[O-].CC(=O)[O-].CCO.Cc1ccccc1.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.[Pd+2]
Task: reagent prediction
reactants: CC(=O)c1ccc(C(C)N)c(F)c1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
products: CC(=O)c1ccc(C(C)NC(=O)OC(C)(C)C)c(F)c1
Answer: CCCCCCC.CCN(C(C)C)C(C)C.CCOC(C)=O.CN1CCCC1=O.O
Task: reagent prediction
reactants: COc1ccccc1C1=CCC(c2ccccc2)(c2ccccc2)C2CNCC12.COc1ccccc1CC(=O)Cl
products: COc1ccccc1CC(=O)N1CC2C(c3ccccc3OC)=CCC(c3ccccc3)(c3ccccc3)C2C1
Answer: CCN(CC)CC.Cl.ClCCl
Task: reagent prediction
reactants: O=[N+]([O-])c1cccnc1C1=CCCCC1
products: Nc1cccnc1C1=CCCCC1
Answer: CC(=O)O.CCO.CCOC(C)=O.O.[Fe]
Task: reagent prediction
reactants: CCCCCC=CCC=CCC=CCC=CCCCCN=[N+]=[N-]
products: CCCCCC=CCC=CCC=CCC=CCCCCN
Answer: C1CCOC1.CCOCC.[Al+3].[H-].[H-].[H-].[H-].[Li+]
Task: reagent prediction
reactants: O=[N+]([O-])c1cnc2cc(Br)ccc2c1NCCCO
products: Nc1cnc2cc(Br)ccc2c1NCCCO
Answer: CCO.O.O=S(=O)([O-])S(=O)(=O)[O-].[Na+].[Na+]
Task: reagent prediction
reactants: CC(C)S(=O)(=O)NCC(C)(O)c1ccc(N)cc1.O=C(Cl)c1ccccc1
products: CC(C)S(=O)(=O)NCC(C)(O)c1ccc(NC(=O)c2ccccc2)cc1
Answer: C1CCOC1.CCN(CC)CC.O
Task: reagent prediction
reactants: CN.O=S(=O)(Cl)c1cccc2cnccc12
products: CNS(=O)(=O)c1cccc2cnccc12
Answer: CCN(CC)CC.Cl.ClC(Cl)Cl.ClCCl
Task: reagent prediction
reactants: BrC1CCC1.CCCc1nc(C)n(-c2ccc(O)c(F)c2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
products: CCCc1nc(C)n(-c2ccc(OC3CCC3)c(F)c2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
Answer: CCOC(C)=O.CN(C)C=O.O.O=C([O-])[O-].[Cs+].[Cs+]
Task: reagent prediction
reactants: N.O=C(O)Cc1cccc2occc12
products: NC(=O)Cc1cccc2occc12
Answer: C1CCOC1.O=C(n1ccnc1)n1ccnc1
Task: reagent prediction
reactants: CCOc1cc(C)c(C(=O)CBr)c(C)c1.NC(N)=S
products: CCOc1cc(C)c(-c2csc(N)n2)c(C)c1
Answer: CCO
Task: reagent prediction
reactants: COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)C(CCOc2ccccc2)C(=O)OC(C)(C)C)cc1
products: COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)C(CCOc2ccccc2)C(=O)O)cc1
Answer: ClCCl.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: C=CCOc1ccc2[nH]ccc2c1.O=S(=O)(Cl)c1ccccc1
products: C=CCOc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1
Answer: C1CCOC1.O.[H-].[Na+]
Task: reagent prediction
reactants: CS(=O)(=O)NC1CCC(N)CC1.Clc1nccc(-c2cnc3c(OCc4ccccc4)cccn23)n1
products: CS(=O)(=O)NC1CCC(Nc2nccc(-c3cnc4c(OCc5ccccc5)cccn34)n2)CC1
Answer: CN1CCCC1=O.O
Task: reagent prediction
reactants: Clc1cnc2ccccc2n1.O=C1N(Cc2ccccc2-n2nccn2)CCCC12CCNCC2
products: O=C1N(Cc2ccccc2-n2nccn2)CCCC12CCN(c1cnc3ccccc3n1)CC2
Answer: CC#N.CCN(C(C)C)C(C)C
Task: reagent prediction
reactants: CCOC(=O)C1CCNCC1.Cc1ccc2c(c1)nc(-c1cc(Br)ccc1F)n2C(=O)OC(C)(C)C
products: CCOC(=O)C1CCN(c2ccc(F)c(-c3nc4cc(C)ccc4n3C(=O)OC(C)(C)C)c2)CC1
Answer: CC(=O)[O-].CC(=O)[O-].Cc1ccccc1.O.O=C([O-])[O-].[Cs+].[Cs+].[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
Task: reagent prediction
reactants: CC(C)(C)OC(=O)NC1CCNCC1.O=CCn1c(=O)ccc2ncc(F)cc21
products: CC(C)(C)OC(=O)NC1CCN(CCn2c(=O)ccc3ncc(F)cc32)CC1
Answer: CC(=O)O[BH-](OC(C)=O)OC(C)=O.CO.ClC(Cl)Cl.O=C([O-])O.[Na+].[Na+]
Task: reagent prediction
reactants: CCN.CCOC(=O)c1ccc(-c2ccc(OCCCCCBr)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
products: CCNCCCCCOc1ccc(-c2ccc(C(=O)OCC)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
Answer: CCO.Cl.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: CCOC(=O)CC(C)(O)C1CCCCC1
products: CC(O)(CCO)C1CCCCC1
Answer: CCOCC.[Al+3].[H-].[H-].[H-].[H-].[Li+]
Task: reagent prediction
reactants: CO.O=C(O)C(O)c1ccccc1Cl
products: COC(=O)C(O)c1ccccc1Cl
Answer: O=S(=O)(O)O
Task: reagent prediction
reactants: CCOC(=O)CCCN.O=C(O)Cn1c(-c2cccc(Cl)c2)nc2cccnc21
products: CCOC(=O)CCCNC(=O)Cn1c(-c2cccc(Cl)c2)nc2cccnc21
Answer: C1CCOC1.CCN(CC)CC.Cl.O=C(n1ccnc1)n1ccnc1
Task: reagent prediction
reactants: ClCc1ccc(OCCCCc2ccccc2)cc1.Oc1ccccc1O
products: Oc1ccccc1OCc1ccc(OCCCCc2ccccc2)cc1
Answer: CN(C)C=O.O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: COc1ccc(-c2cccc3c2CC(=O)N3)cc1.Cc1cc(C)c(C=O)[nH]1
products: COc1ccc(-c2cccc3c2C(=Cc2[nH]c(C)cc2C)C(=O)N3)cc1
Answer: C1CCNCC1.CCO
Task: reagent prediction
reactants: O=C(Cl)c1ccccc1I.OC1CCN(Cc2ccccc2)CC1
products: O=C(OC1CCN(Cc2ccccc2)CC1)c1ccccc1I
Answer: CCN(CC)CC.Cc1ccccc1
Task: reagent prediction
reactants: CI.O=C(O)C1CCCN1C(=O)OCc1ccccc1
products: COC(=O)C1CCCN1C(=O)OCc1ccccc1
Answer: CN(C)C=O.O.O=C([O-])O.[K+]
Task: reagent prediction
reactants: CC1CN(Cc2ccccc2)C(C)CN1.O=C1CCOCC1
products: CC1CN(C2CCOCC2)C(C)CN1Cc1ccccc1
Answer: C1CCOC1.CCO.[BH3-]C#N.[N-]=C=O.[Na+]
Task: reagent prediction
reactants: CC(C)(O)c1ccnc(N)c1.O=[N+]([O-])c1ccc(F)c2ccccc12
products: CC(C)(Oc1ccc([N+](=O)[O-])c2ccccc12)c1ccnc(N)c1
Answer: CN(C)C=O.[H-].[Na+]
Task: reagent prediction
reactants: CC1(C)CC(C(Nc2cnc3ccc(F)cc3c2)c2ccc(C(=O)OC(C)(C)C)cc2)C1
products: CC1(C)CC(C(Nc2cnc3ccc(F)cc3c2)c2ccc(C(=O)O)cc2)C1
Answer: ClCCl.O=C(O)C(F)(F)F
Task: reagent prediction
reactants: CC(C)(C)OC(=O)COc1c(F)c(Cl)cc2c1CCCC2NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
products: O=C(O)COc1c(F)c(Cl)cc2c1CCCC2NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Answer: C1CCOC1.CO.[Li+].[OH-]
Task: reagent prediction
reactants: OCCCCCCOc1ccc(-c2cccc(F)c2F)cc1
products: O=CCCCCCOc1ccc(-c2cccc(F)c2F)cc1
Answer: CC(=O)[O-].ClCCl.O=[Cr](=O)([O-])Cl.[Na+].c1cc[nH+]cc1
Task: reagent prediction
reactants: CC(=O)Cc1c(C)ccc2ccccc12
products: Cc1ccc2ccccc2c1CC(C)O
Answer: CCOCC.[Al+3].[H-].[H-].[H-].[H-].[Li+]
Task: reagent prediction
reactants: CC(=O)Oc1cc(C(C)(C)C)c(OCc2ccccc2)cc1C(C)(C)C
products: CC(C)(C)c1cc(OCc2ccccc2)c(C(C)(C)C)cc1O
Answer: CO.Cl.[K+].[OH-]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1C(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)CSC1c1cccnc1.CI
products: CN(C(=O)C1CSC(c2cccnc2)N1C(=O)OC(C)(C)C)c1cccc(C(=O)c2ccccc2)c1
Answer: C1CCOC1.CCOC(C)=O.C[Si](C)(C)[N-][Si](C)(C)C.O=C([O-])O.[Li+].[Na+]
Task: reagent prediction
reactants: CC(Cl)C(=O)Cl.Nc1cccc(-c2cnc3ccccc3n2)c1
products: CC(Cl)C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
Answer: C1CCOC1.CCN(C(C)C)C(C)C.CCOC(C)=O
Task: reagent prediction
reactants: ClCc1ccc2ccccc2n1.O=Cc1cccc(O)c1
products: O=Cc1cccc(OCc2ccc3ccccc3n2)c1
Answer: CN(C)C=O.Cl.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: O=C(O)c1ccc([N+](=O)[O-])c(F)c1.OCc1ccccc1
products: O=C(OCc1ccccc1)c1ccc([N+](=O)[O-])c(F)c1
Answer: CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl.c1ccncc1
Task: reagent prediction
reactants: CNC.Cc1cc(C)c(CNC(=O)c2cc(-c3cccc(CBr)c3)nc3c2cnn3C(C)C)c(=O)[nH]1
products: Cc1cc(C)c(CNC(=O)c2cc(-c3cccc(CN(C)C)c3)nc3c2cnn3C(C)C)c(=O)[nH]1
Answer: CCOC(C)=O.CN(C)C=O.O
Task: reagent prediction
reactants: COc1cnc2[nH]cc(I)c2c1.O=S(=O)(Cl)c1ccccc1
products: COc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
Answer: CN(C)C=O.O.[H-].[Na+]
Task: reagent prediction
reactants: COc1cc(NC(=O)c2ccc(C(F)(F)C(F)(F)F)cc2F)ccn1
products: O=C(Nc1cc[nH]c(=O)c1)c1ccc(C(F)(F)C(F)(F)F)cc1F
Answer: Br.CC(=O)O.O
Task: reagent prediction
reactants: N#CCCCNc1cccc(C=Cc2nc3ccccc3s2)c1.[N-]=[N+]=[N-]
products: C(=Cc1nc2ccccc2s1)c1cccc(NCCCc2nnn[nH]2)c1
Answer: CN(C)C=O.[Na+]
Task: reagent prediction
reactants: COc1cc2c(Oc3cc4cccnc4nc3C)ccnc2cc1O.OCCCBr
products: COc1cc2c(Oc3cc4cccnc4nc3C)ccnc2cc1OCCCO
Answer: CN(C)C=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: COc1ccnc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1OCc1ccccc1
products: COc1ccnc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1O
Answer: C.CCO.[Pd]
Task: reagent prediction
reactants: CCCCn1ccc2c(C#N)cc(C(=O)O)cc21.CCc1cccc(CNCC(O)C(N)Cc2cc(F)cc(F)c2)c1
products: CCCCn1ccc2c(C#N)cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CNCc3cccc(CC)c3)cc21
Answer: CCN(CC)CC.ClCCl
Task: reagent prediction
reactants: Cc1cn(CC(=O)O)nn1.NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
products: Cc1cn(CC(=O)NC(COCc2ccccc2)C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)nn1
Answer: Cl
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
products: CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2N)CC1
Answer: CO
Task: reagent prediction
reactants: O=[N+]([O-])c1ccc(Oc2ccnc3cc(O)ccc23)cc1.OCCBr
products: O=[N+]([O-])c1ccc(Oc2ccnc3cc(OCCO)ccc23)cc1
Answer: CN(C)C=O.[K+].[OH-]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)C1
products: CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3nccc(Oc4ccc(N)cc4F)c3s2)C1
Answer: CO.[OH-].[OH-].[Pd+2]
Task: reagent prediction
reactants: CN(C)CCNc1cc(F)cc(-c2cncc([N+](=O)[O-])c2N)c1
products: CN(C)CCNc1cc(F)cc(-c2cncc(N)c2N)c1
Answer: CO.[Pd]
Task: reagent prediction
reactants: COc1cc2c(=O)ccn3c4cc(Br)ccc4c(c1)c23
products: O=c1ccn2c3cc(Br)ccc3c3cc(O)cc1c32
Answer: BrB(Br)Br.ClCCl.[Na+].[OH-]
Task: reagent prediction
reactants: Cc1cc(F)ccc1[N+](=O)[O-].NCCCCCO
products: Cc1cc(NCCCCCO)ccc1[N+](=O)[O-]
Answer: CN1CCCC1=O.O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: C=O.Cc1nccn1-c1ccc(Nc2nc(O)c3c(n2)CCNC3)cc1
products: Cc1nccn1-c1ccc(Nc2nc(O)c3c(n2)CCN(C)C3)cc1
Answer: CC(=O)O.CO.O.[BH3-]C#N.[Na+]
Task: reagent prediction
reactants: II.Nc1ccc(Br)cc1F
products: Nc1c(F)cc(Br)cc1I
Answer: CCO.CCOC(C)=O.O=S(=O)([O-])[O-].[Ag+2]
Task: reagent prediction
reactants: COc1ccc(F)c2c1CC(N)CO2.O=C1CCCCC1
products: COc1ccc(F)c2c1CC(NC1CCCCC1)CO2
Answer: CC(=O)O.CO.[BH3-]C#N.[Na+]
Task: reagent prediction
reactants: COC(=O)c1cn(C2CCC(NC(=O)Cc3c(F)cccc3Cl)CC2)nn1
products: O=C(Cc1c(F)cccc1Cl)NC1CCC(n2cc(C(=O)O)nn2)CC1
Answer: C1CCOC1.CCOC(C)=O.CO.O.O.[Li]O
Task: reagent prediction
reactants: CC(=O)OC(C)=O.CCC(O)c1ccc(Cl)c2nc3n(c12)CCCCN3c1ncc(Cl)cc1Cl
products: CCC(OC(C)=O)c1ccc(Cl)c2nc3n(c12)CCCCN3c1ncc(Cl)cc1Cl
Answer: c1ccncc1
Task: reagent prediction
reactants: CC(C)(N)CO.CCC1CO1
products: CCC(O)CNC(C)(C)CO
Answer: O
Task: reagent prediction
reactants: CC1(C)OB(c2ccc(N)cc2)OC1(C)C.O=C=Nc1cc(C(F)(F)F)ccc1F
products: CC1(C)OB(c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)OC1(C)C
Answer: C1CCOC1.CCN(CC)CC.CO
Task: reagent prediction
reactants: COC(=O)CBr.O=Cc1cccc(O)c1
products: COC(=O)COc1cccc(C=O)c1
Answer: CC(C)=O.O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: Cc1cc(Cl)nc(N)n1.Nc1cnc(-c2ccc(C3CCC3)c(O)c2F)cn1
products: Cc1cc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)nc(N)n1
Answer: C1COCCOCCOCCOCCOCCO1.CS(C)=O.O=C([O-])[O-].[K+].[K+]
Task: reagent prediction
reactants: CC(C)(C)OC(=O)NC(C)(C)C(=O)O.CC(C)CC(N)C(=O)Nc1ccccc1
products: CC(C)CC(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
Answer: C1CCOC1.CCN=C=NCCCN(C)C.Cl
Task: reagent prediction
reactants: CC(C)(C)OC(=O)Nc1cccc(O)c1.O=[N+]([O-])c1cnc(Cl)cc1Nc1ccc(OCc2ccccc2)cc1
products: CC(C)(C)OC(=O)Nc1cccc(Oc2cc(Nc3ccc(OCc4ccccc4)cc3)c([N+](=O)[O-])cn2)c1
Answer: C1CCOC1.CN(C)C=O.O.[H-].[Na+]
Task: reagent prediction
reactants: COC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)nc2C)ccc1Cl
products: Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(CO)c1
Answer: C1CCOC1.O=C([O-])O.[BH4-].[Li+].[Na+]