blc-org/A-secret-data-repo huggingface dataset:
Task: forward reaction prediction
molecule: COc1ccccc1C1(O)CCC(c2ccccc2)(c2ccccc2)C2CNCC21.Cl.Cn1cc(CC(=O)O)c2ccccc21
Answer: COc1ccccc1C1(O)CCC(c2ccccc2)(c2ccccc2)C2CN(C(=O)Cc3cn(C)c4ccccc34)CC21
Task: forward reaction prediction
molecule: CCOC(C)=O.CO.COc1ccc(CCN(C)CCOc2ccc([N+](=O)[O-])cc2-n2cccc2)cc1OC.[H][H].[Pd]
Answer: COc1ccc(CCN(C)CCOc2ccc(N)cc2-n2cccc2)cc1OC
Task: forward reaction prediction
molecule: CC[SiH](CC)CC.F.O=C1CCc2cc(Br)ccc21.c1ccncc1
Answer: Brc1ccc2c(c1)CCC2
Task: forward reaction prediction
molecule: CCN(CC)CCOCCC1CCNCC1.Cl.O=C1Nc2ccccc2N(C(=O)Cl)c2ncccc21
Answer: CCN(CC)CCOCCC1CCN(C(=O)N2c3ccccc3NC(=O)c3cccnc32)CC1
Task: forward reaction prediction
molecule: CC(=O)O.CO.COCC=O.C[NH+](C)C.ON=C1CCc2cc(-c3cc(C4CCNCC4)oc3-c3ccncc3)ccc21.[BH3-]C#N
Answer: COCCN1CCC(c2cc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)o2)CC1
Task: forward reaction prediction
molecule: CCN(CC)CC.CCOC(C)=O.CS(=O)(=O)Cl.ClCCl.Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
Answer: CS(=O)(=O)Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
Task: forward reaction prediction
molecule: Cc1ccc(S(=O)(=O)OCC2Cc3cccc(-c4cccc(F)c4)c3O2)cc1.[N-]=[N+]=NCC1Cc2cccc(-c3cccc(F)c3)c2O1.[N-]=[N+]=[N-].[N-]=[N+]=[N-].[Na+].[Pd]
Answer: NCC1Cc2cccc(-c3cccc(F)c3)c2O1
Task: forward reaction prediction
molecule: Br.Br.C1NC2CNC1C2.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CO
Answer: CC(C)(C)OC(=O)N1CC2CC1CN2
Task: forward reaction prediction
molecule: CC(C)Br.CN(C)C=O.Cc1ccccc1.Cc1nn(-c2cc(O)c(Cl)cc2Cl)c(C)c1C.O.[Na+].[OH-]
Answer: Cc1nn(-c2cc(OC(C)C)c(Cl)cc2Cl)c(C)c1C
Task: forward reaction prediction
molecule: C1COCCO1.CCCCCN.Cc1nc(N)nc(Cl)c1CCC#N
Answer: CCCCCNc1nc(N)nc(C)c1CCC#N
Task: forward reaction prediction
molecule: CC1C=CCC(C)(C)C1CC#N.CCOC(C)=O.[Pd]
Answer: CC1CCCC(C)(C)C1CC#N
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(N)c1cccc(F)c1.Cl.O=C([O-])O.[Na+]
Answer: CC(NC(=O)OC(C)(C)C)c1cccc(F)c1
Task: forward reaction prediction
molecule: C1COCCO1.CCOC(=O)Cc1ccc(NC(=O)c2c(Cl)ccc(OCc3cccc(Cl)c3)c2F)cc1.O.[Li+].[OH-]
Answer: O=C(O)Cc1ccc(NC(=O)c2c(Cl)ccc(OCc3cccc(Cl)c3)c2F)cc1
Task: forward reaction prediction
molecule: BrB(Br)Br.CO.COc1cccc2c(=O)[nH]c(=O)n(Cc3cccc(C(=O)N4CCN(c5ncccn5)CC4)c3)c12.ClCCl.[Cl-].[NH4+]
Answer: O=C(c1cccc(Cn2c(=O)[nH]c(=O)c3cccc(O)c32)c1)N1CCN(c2ncccn2)CC1
Task: forward reaction prediction
molecule: COc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCCO)c2cc1OC.[K+].[OH-]
Answer: COc1cc2c(-c3cc4cccnc4[nH]3)cn(CCCO)c2cc1OC
Task: forward reaction prediction
molecule: C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCCc1nc(C)n(-c2ccc(OC3CCC(O[Si](C)(C)C(C)(C)C)CC3)cc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.CCOC(C)=O.O.[F-]
Answer: CCCc1nc(C)n(-c2ccc(OC3CCC(O)CC3)cc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Task: forward reaction prediction
molecule: CCCCC(CC)COCCCN.CN1CCCC1=O.O=C([O-])[O-].O=[N+]([O-])c1ccc(F)cc1.[K+].[K+]
Answer: CCCCC(CC)COCCCNc1ccc([N+](=O)[O-])cc1
Task: forward reaction prediction
molecule: C1CCOC1.CO.COC(=O)c1ccc2nc(C(C)(C)C)ccc2c1.[Na+].[OH-]
Answer: CC(C)(C)c1ccc2cc(C(=O)O)ccc2n1
Task: forward reaction prediction
molecule: COC(=O)c1cccc(Cn2c(-c3ccccc3)cc3cc(OC)ccc32)c1.Cl.OCC1CCCO1.[Na+].[OH-]
Answer: COc1ccc2c(c1)cc(-c1ccccc1)n2Cc1cccc(C(=O)O)c1
Task: forward reaction prediction
molecule: Nc1ccc(CCCC(=O)O)nc1.O=S(=O)(Cl)c1cccc(Cl)c1.c1ccncc1
Answer: O=C(O)CCCc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cn1
Task: forward reaction prediction
molecule: CO.Cc1cccc(Cl)c1C(=O)O.O=S(=O)(O)O
Answer: COC(=O)c1c(C)cccc1Cl
Task: forward reaction prediction
molecule: C1CCOC1.Cn1c(C2CC2C(N)=O)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc21.O=C(OC(=O)C(F)(F)F)C(F)(F)F.c1ccncc1
Answer: Cn1c(C2CC2C#N)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc21
Task: forward reaction prediction
molecule: B.C1CCOC1.CC(C)C(=O)OC1C(C)OC(=O)C(NC(=O)OC(C)(C)C)COC(=O)C1CC(=O)O
Answer: CC(C)C(=O)OC1C(C)OC(=O)C(NC(=O)OC(C)(C)C)COC(=O)C1CCO
Task: forward reaction prediction
molecule: Cc1cc(Br)cc(C)c1CC=CC(=O)OC(C)(C)C.ClCCl.O=C(O)C(F)(F)F
Answer: Cc1cc(Br)cc(C)c1CC=CC(=O)O
Task: forward reaction prediction
molecule: CCO.CCOC(=O)c1cc2c(OCc3ccccc3)cc(C)cc2[nH]1.O.[K+].[OH-]
Answer: Cc1cc(OCc2ccccc2)c2cc(C(=O)O)[nH]c2c1
Task: forward reaction prediction
molecule: C1CCOC1.CN.Cc1cc(Br)cc(F)c1[N+](=O)[O-]
Answer: CNc1cc(Br)cc(C)c1[N+](=O)[O-]
Task: forward reaction prediction
molecule: C1CC(N2CCNCC2)C1.CCCCCC.CCOC(C)=O.Cl.Cl.ClCCl.O=C(Cl)C1CC1c1ccccc1
Answer: O=C(C1CC1c1ccccc1)N1CCN(C2CCC2)CC1
Task: forward reaction prediction
molecule: C1CCOC1.CCN(CC)CC.COc1ccc(CCN)cc1C.Cl.O.O=C(Cl)C1CCC1
Answer: COc1ccc(CCNC(=O)C2CCC2)cc1C
Task: forward reaction prediction
molecule: CCCCCc1ccc(C(=O)Cl)cc1.COC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4ccccc4)cc3)cc2C1=O.COC(=O)C1(N2Cc3ccc(-c4ccc(N)cc4)cc3C2=O)CCCC1
Answer: CCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C3(C(=O)OC)CCCC3)C4)cc2)cc1
Task: forward reaction prediction
molecule: C=CC1(CO)COC(=O)C1.CCCCCCCCCCCCCC(=O)Cl.CN(C)c1ccccn1.ClCCl.c1ccncc1
Answer: C=CC1(COC(=O)CCCCCCCCCCCCC)COC(=O)C1
Task: forward reaction prediction
molecule: CC(NC(=O)OC(C)(C)C)C(=O)N1CCS(=O)(=O)CC1.ClCCl.O=C(O)C(F)(F)F
Answer: CC(N)C(=O)N1CCS(=O)(=O)CC1
Task: forward reaction prediction
molecule: BrB(Br)Br.COc1cccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)c1.ClCCl
Answer: Oc1cccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)c1
Task: forward reaction prediction
molecule: Cl.NO.O=Cc1c(Cl)cccc1-c1ccncc1.c1ccncc1
Answer: ON=Cc1c(Cl)cccc1-c1ccncc1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)NC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CI.CN(C)C=O.O.O=C([O-])O.[K+]
Answer: COC(=O)C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)Cc1cc(Br)c(Oc2cc(F)c(OC)c(C(C)C)c2)c(Br)c1.Cl.[Li+].[OH-]
Answer: COc1c(F)cc(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
Task: forward reaction prediction
molecule: BrB(Br)Br.COc1ccc(C=Cc2cccc(N)n2)cc1.ClCCl
Answer: Nc1cccc(C=Cc2ccc(O)cc2)n1
Task: forward reaction prediction
molecule: C1COCCO1.CC(=O)[O-].CC(C)c1cc(Br)cc(C(C)C)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.ClCCl.Cl[Pd]Cl.[Fe+2].[K+].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1
Answer: CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(C)C)c1
Task: forward reaction prediction
molecule: CO.COC(=O)C(c1ccccc1)N(CC(OC)OC)C(=O)C(C)C.O.[Na+].[OH-]
Answer: COC(CN(C(=O)C(C)C)C(C(=O)O)c1ccccc1)OC
Task: forward reaction prediction
molecule: CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC1CNCC(C)N1.ClCCl.O=Cc1ccc(OC(F)(F)F)cc1.[Na+]
Answer: CC1CN(Cc2ccc(OC(F)(F)F)cc2)CC(C)N1
Task: forward reaction prediction
molecule: Cc1cnc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc1CCc1ccccc1CC(N)=O.ClCCl.O=C(O)C(F)(F)F
Answer: Cc1cnc(Nc2ccc(C3CCNCC3)cc2)nc1CCc1ccccc1CC(N)=O
Task: forward reaction prediction
molecule: Cc1nc(-c2cnc3c(n2)c(C(=O)NC(C(=O)N2CC(C#N)C2)C2CC2)cn3COCC[Si](C)(C)C)cn1-c1ccccc1.ClCCl.O=C(O)C(F)(F)F
Answer: Cc1nc(-c2cnc3[nH]cc(C(=O)NC(C(=O)N4CC(C#N)C4)C4CC4)c3n2)cn1-c1ccccc1
Task: forward reaction prediction
molecule: CCN(CC)CC.CCO.CSCC(=O)C(C)(C)CF.Cl.NO
Answer: CSCC(=NO)C(C)(C)CF
Task: forward reaction prediction
molecule: CC(F)C(=O)Cl.CCCCCCCCCCc1cnc(-c2ccc(O)cc2)nc1.Cl.c1ccccc1.c1ccncc1
Answer: CCCCCCCCCCc1cnc(-c2ccc(OC(=O)C(C)F)cc2)nc1
Task: forward reaction prediction
molecule: CCCNC1CCc2c(cccc2OC)C1.CCN(CC)CC.O=C(Cl)CCl
Answer: CCCN(C(=O)CCl)C1CCc2c(cccc2OC)C1
Task: forward reaction prediction
molecule: CCCCO.CCN(CC)CC.COc1cc2nccc(Oc3cc(C)c(N)cc3C)c2cc1OC.Cc1ccccc1.ClCCl.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.O=C([O-])O.[Na+]
Answer: CCCCOC(=O)Nc1cc(C)c(Oc2ccnc3cc(OC)c(OC)cc23)cc1C
Task: forward reaction prediction
molecule: C1CCN(C2CCNCC2)CC1.CN(C)C=O.NC(=O)c1cc(-c2cccc(F)c2)cc2c(C3CCN(S(=O)(=O)CCCCl)CC3)n[nH]c12.O=C([O-])[O-].[K+].[K+]
Answer: NC(=O)c1cc(-c2cccc(F)c2)cc2c(C3CCN(S(=O)(=O)CCCN4CCC(N5CCCCC5)CC4)CC3)n[nH]c12
Task: forward reaction prediction
molecule: C1CCNCC1.CCO.Cc1cc(C(=O)N2CCC(N(C)C)C2)c(C=O)[nH]1.O=C1Cc2c(cccc2-c2cccc(Cl)c2)N1
Answer: Cc1cc(C(=O)N2CCC(N(C)C)C2)c(C=C2C(=O)Nc3cccc(-c4cccc(Cl)c4)c32)[nH]1
Task: forward reaction prediction
molecule: CCN(C(C)C)C(C)C.CN(C)C=O.COc1ccc(C(F)(F)F)cc1N1CCNCC1.Cl.Cl.O.O=C(C(CCCl)c1ccccc1)N1C2CCCC1CC2.[I-].[K+]
Answer: COc1ccc(C(F)(F)F)cc1N1CCN(CCC(C(=O)N2C3CCCC2CC3)c2ccccc2)CC1
Task: forward reaction prediction
molecule: CCNCc1cnc(Cl)s1.CN(C)C=O.COc1ccc([N+](=O)[O-])c(Cl)n1.O.O=C([O-])[O-].[K+].[K+]
Answer: CCN(Cc1cnc(Cl)s1)c1nc(OC)ccc1[N+](=O)[O-]
Task: forward reaction prediction
molecule: Cc1cn(CC(=O)O)c(=O)[nH]c1=O.Cl.O=C1CNCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
Answer: Cc1cn(CC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])C(=O)C2)c(=O)[nH]c1=O
Task: forward reaction prediction
molecule: C1CCNC1.CCN(CC)CC.COc1ccc(-n2c(=O)n(OCc3ccccc3)c(=O)c3cc(F)c(F)cc32)cc1
Answer: COc1ccc(-n2c(=O)n(OCc3ccccc3)c(=O)c3cc(F)c(N4CCCC4)cc32)cc1
Task: forward reaction prediction
molecule: CC(=O)O.Clc1ccccc1Cc1ccccn1.OO
Answer: [O-][n+]1ccccc1Cc1ccccc1Cl
Task: forward reaction prediction
molecule: C1CCOC1.CCO.CCOC(=O)CCNC(=O)c1ccc(NC(CCCCOC)c2oc3ccc(OC)cc3c2C)cc1.[Na+].[OH-]
Answer: COCCCCC(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1oc2ccc(OC)cc2c1C
Task: forward reaction prediction
molecule: C1CCOC1.COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.O.O=C(O)C(O)C(O)C(=O)O.OCCO.[Na+].[OH-]
Answer: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)NC1CNC1.CCN(C(C)C)C(C)C.CCc1nc(Br)sc1C(=O)OC
Answer: CCc1nc(N2CC(NC(=O)OC(C)(C)C)C2)sc1C(=O)OC
Task: forward reaction prediction
molecule: CCO.CCOC(=O)C1(NC(=O)c2cccc(C#N)c2C)Cc2ccccc2C1.O.[K+].[OH-]
Answer: Cc1c(C#N)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
Task: forward reaction prediction
molecule: CC1(C)CN(Cc2ccccc2)C(C)(C)CN1.CCN(C(C)C)C(C)C.COCOc1ccc(-c2cc(C(=O)O)c3c(C)nn(C4CCCCO4)c3n2)cc1.ClCCl.O
Answer: COCOc1ccc(-c2cc(C(=O)N3CC(C)(C)N(Cc4ccccc4)CC3(C)C)c3c(C)nn(C4CCCCO4)c3n2)cc1
Task: forward reaction prediction
molecule: BrB(Br)Br.CCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2CC)c1.ClCCl
Answer: CCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(O)cc3n2CC)c1
Task: forward reaction prediction
molecule: CO.COC(=O)c1cc2scc(Cl)c2[nH]1.[Li+].[OH-]
Answer: O=C(O)c1cc2scc(Cl)c2[nH]1
Task: forward reaction prediction
molecule: CCOC(=O)CCC1CCNCC1.ClC(Cl)Cl.O.O=C(Cl)OCc1ccccc1.O=C([O-])[O-].[Na+].[Na+]
Answer: CCOC(=O)CCC1CCN(C(=O)OCc2ccccc2)CC1
Task: forward reaction prediction
molecule: CCN(CCc1ccc(O)cc1)c1cc(OC)ccc1C1CCc2cc(OC)ccc2C1.Cl.ClCCN1CCCCC1
Answer: CCN(CCc1ccc(OCCN2CCCCC2)cc1)c1cc(OC)ccc1C1CCc2cc(OC)ccc2C1
Task: forward reaction prediction
molecule: CN(C)C=O.CO.C[O-].Cc1cnc(CO)c(C)c1Cl.[Na+]
Answer: COc1c(C)cnc(CO)c1C
Task: forward reaction prediction
molecule: CCCCCC.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.COC(OC)C(CN)SCc1ccccc1.COCCOc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)cc2c1.Cl.On1nnc2ccccc21
Answer: COCCOc1cc([N+](=O)[O-])c2[nH]c(C(=O)NCC(SCc3ccccc3)C(OC)OC)cc2c1
Task: forward reaction prediction
molecule: Clc1cncc(Cl)n1.O.OCc1ccccc1.[H-].[Na+].c1ccccc1
Answer: Clc1cncc(OCc2ccccc2)n1
Task: forward reaction prediction
molecule: CO.Cc1nc(N)nc2c1cc(C#C[Si](C)(C)C)c(=O)n2C1CCC1.O=C([O-])[O-].[K+].[K+]
Answer: C#Cc1cc2c(C)nc(N)nc2n(C2CCC2)c1=O
Task: forward reaction prediction
molecule: CC(C)(C)[Si](C)(C)Cl.CCC(Oc1ccc(Br)cc1)C(O)CCc1cccnc1.CN(C)C=O.c1c[nH]cn1
Answer: CCC(Oc1ccc(Br)cc1)C(CCc1cccnc1)O[Si](C)(C)C(C)(C)C
Task: forward reaction prediction
molecule: C.CCO.O=C(CCCn1ccnc1)OCc1ccccc1.[Pd]
Answer: O=C(O)CCCn1ccnc1
Task: forward reaction prediction
molecule: CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(C)(C)OC(=O)N1CC2CC1CN2.COc1cc(N2CCC(=O)CC2)ccc1[N+](=O)[O-].ClCCl.O=C([O-])O.[Na+].[Na+]
Answer: COc1cc(N2CCC(N3CC4CC3CN4C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
Task: forward reaction prediction
molecule: CCOC(C)=O.CO.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CN(C(=O)CNc5cc(Cl)cc(Cl)c5)CCC4C)ncnc32)cc1.O.O=C([O-])[O-].[K+].[K+]
Answer: CC1CCN(C(=O)CNc2cc(Cl)cc(Cl)c2)CC1Nc1ncnc2[nH]ccc12
Task: forward reaction prediction
molecule: CNC.CO.CO.O=[N+]([O-])c1ccc(Cl)nc1
Answer: CN(C)c1ccc([N+](=O)[O-])cn1
Task: forward reaction prediction
molecule: CCCC(C(=O)OC)c1c(C)nc(-c2ccccc2)nc1-c1ccc2[nH]c(=O)[nH]c2c1.CO.[Na+].[OH-]
Answer: CCCC(C(=O)O)c1c(C)nc(-c2ccccc2)nc1-c1ccc2[nH]c(=O)[nH]c2c1
Task: forward reaction prediction
molecule: COC(=O)c1cc2c([nH]1)CCC2CCc1ccc(OC)cc1.O.[Li+].[OH-]
Answer: COc1ccc(CCC2CCc3[nH]c(C(=O)O)cc32)cc1
Task: forward reaction prediction
molecule: BrCC1CC1.CCN(C(C)C)C(C)C.CN1CCCC1=O.O=C(O)Cc1c[nH]c2ccc(Br)cc12
Answer: O=C(O)Cc1cn(CC2CC2)c2ccc(Br)cc12
Task: forward reaction prediction
molecule: CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.CNCc1cc2cnccc2s1.Cl.Nc1ccc(C=CC(=O)O)cn1.O.O.On1nnc2ccccc21
Answer: CN(Cc1cc2cnccc2s1)C(=O)C=Cc1ccc(N)nc1
Task: forward reaction prediction
molecule: CCOc1ccc2ccccc2c1C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(F)cc1.CO.Cl.[BH4-].[Cl-].[Cl-].[Mn+2].[Na+]
Answer: CCOc1ccc2ccccc2c1C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1
Task: forward reaction prediction
molecule: CO.COC(=O)c1oc(-c2ccc(OCCCCl)cc2)nc1C.Cl.O.[Na+].[OH-]
Answer: Cc1nc(-c2ccc(OCCCCl)cc2)oc1C(=O)O
Task: forward reaction prediction
molecule: C1CCOC1.CCC(=O)N1CC(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)C1.CCOC(C)=O
Answer: CCCN1CC(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)C1
Task: forward reaction prediction
molecule: C1COCCO1.CC(C)(C)OC(=O)Nc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.Cl
Answer: Nc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
Task: forward reaction prediction
molecule: COS(=O)(=O)OC.COc1c(O)ccc(C=O)c1[N+](=O)[O-].Cc1ccccc1.O=C([O-])[O-].[Na+].[Na+]
Answer: COc1ccc(C=O)c([N+](=O)[O-])c1OC
Task: forward reaction prediction
molecule: Cc1cc2ccccc2c2ccccc12.O=C(OOC(=O)c1ccccc1)c1ccccc1.O=C1CCC(=O)N1Br.c1ccccc1
Answer: BrCc1cc2ccccc2c2ccccc12
Task: forward reaction prediction
molecule: CCOC(C)=O.CO.COC(=O)c1ccc2ccnc(OC)c2c1.Cl.[Li+].[OH-]
Answer: COc1nccc2ccc(C(=O)O)cc12
Task: forward reaction prediction
molecule: CC(=O)[O-].CC(=O)[O-].CC(C)(C)[O-].COc1cccc(C(C)NC2CCNC2)c1.Cc1ccccc1.Cl.Cl.FC(F)(F)c1ccccc1Br.O=C([O-])O.[Na+].[Na+].[Pd+2]
Answer: COc1cccc(C(C)NC2CCN(c3ccccc3C(F)(F)F)C2)c1
Task: forward reaction prediction
molecule: C1COCCN1.CCN(CC)CC.CCOC(C)=O.CN1CCCC1=O.Clc1cc(Cl)nc(N2CCOCC2)n1
Answer: Clc1cc(N2CCOCC2)nc(N2CCOCC2)n1
Task: forward reaction prediction
molecule: C=O.CC#N.CC(=O)O[BH-](OC(C)=O)OC(C)=O.Cl.O.O=C([O-])[O-].O=c1[nH]c(C2CCNC(CO)C2)cc2ccccc12.[K+].[K+].[Na+]
Answer: CN1CCC(c2cc3ccccc3c(=O)[nH]2)CC1CO
Task: forward reaction prediction
molecule: CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl.O=C1CC2C(CC(OCc3ccccc3)C2CO)O1
Answer: O=CC1C(OCc2ccccc2)CC2OC(=O)CC21
Task: forward reaction prediction
molecule: CC(N)CO.CCCCCCCCCCCCCCCC(=O)Cl.ClCCl
Answer: CCCCCCCCCCCCCCCC(=O)NC(C)CO
Task: forward reaction prediction
molecule: CC(=O)O.N#Cc1cccnc1.OO
Answer: N#Cc1ccc[n+]([O-])c1
Task: forward reaction prediction
molecule: C1CCOC1.CC(=O)O.CO.COCc1ccc(C(=O)OC)c(N)n1.O.O.[Li+].[OH-]
Answer: COCc1ccc(C(=O)O)c(N)n1
Task: forward reaction prediction
molecule: CC(C)(COCC(=O)O)NC(=O)OC(C)(C)C.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CNC(=O)C(Cc1ccccc1F)N(C)C(=O)C(Cc1ccc2ccccc2c1)NC.Cl.ClCCl.On1nnc2cccnc21
Answer: CNC(=O)C(Cc1ccccc1F)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)COCC(C)(C)NC(=O)OC(C)(C)C
Task: forward reaction prediction
molecule: CCCCCCCCCCc1cccs1.CN(C)C=O.O.O=C1CCC(=O)N1Br
Answer: CCCCCCCCCCc1ccc(Br)s1
Task: forward reaction prediction
molecule: CC(=O)OC(C)=O.CCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(C)C(CC(O)c1nc(C(=O)NC)cs1)C(C)C.c1ccncc1
Answer: CCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(C)C(CC(OC(C)=O)c1nc(C(=O)NC)cs1)C(C)C
Task: forward reaction prediction
molecule: CCOC(C)=O.CN(C)C=O.Cc1noc(C)c1Cn1cc(N2C(=O)NC(CC(=O)O)C2=O)cn1.Nc1ccccc1
Answer: Cc1noc(C)c1Cn1cc(N2C(=O)NC(CC(=O)Nc3ccccc3)C2=O)cn1
Task: forward reaction prediction
molecule: C1CCOC1.Nc1cccc(F)c1.O.O=C(O)Cn1cc([N+](=O)[O-])cn1.O=C([O-])O.O=P(Cl)(Cl)Cl.[Na+].c1ccncc1
Answer: O=C(Cn1cc([N+](=O)[O-])cn1)Nc1cccc(F)c1
Task: forward reaction prediction
molecule: C1CCOC1.CCCn1c(Cl)nc2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O.CCN(C(C)C)C(C)C.CN
Answer: CCCn1c(NC)nc2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
Task: forward reaction prediction
molecule: CC(N)c1cc(F)ccc1-c1ccccc1F.COc1ccc(S(=O)(=O)Cl)cc1.ClCCl.c1ccncc1
Answer: COc1ccc(S(=O)(=O)NC(C)c2cc(F)ccc2-c2ccccc2F)cc1
Task: forward reaction prediction
molecule: CCO.CCOC(=O)CC(c1cccc(CS(=O)c2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)c2)c1)C1CC1.Cl.[Na+].[OH-]
Answer: COc1ccc(F)c(-c2ccc(S(=O)Cc3cccc(C(CC(=O)O)C4CC4)c3)cc2CC(C)(C)C)c1
Task: forward reaction prediction
molecule: CO.O=c1[nH]cnc2c1CCN(Cc1ccccc1)C2.[OH-].[OH-].[Pd+2]
Answer: O=c1[nH]cnc2c1CCNC2
Task: forward reaction prediction
molecule: CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CN(Cc1cccc(-c2ccc(C=O)cc2)c1)C(=O)CNC(=O)OC(C)(C)C.CNCCO.ClC(Cl)Cl.ClCCl.[Na+]
Answer: CN(CCO)Cc1ccc(-c2cccc(CN(C)C(=O)CNC(=O)OC(C)(C)C)c2)cc1
Task: forward reaction prediction
molecule: BrCc1ccccc1.C1CCOC1.CN(C)C=O.OCC1(CO)CCC1.[H-].[Na+]
Answer: OCC1(COCc2ccccc2)CCC1
Task: forward reaction prediction
molecule: CCN(CC)CC.CN(C)N1CCC(=O)CC1.CO.Cl.NO
Answer: CN(C)N1CCC(=NO)CC1
Task: forward reaction prediction
molecule: ClCCl.Fc1ccc(OCC2CC3CCC2N3)nc1.O=C(Cl)c1ccccc1-c1cccs1
Answer: O=C(c1ccccc1-c1cccs1)N1C2CCC1C(COc1ccc(F)cn1)C2
Task: forward reaction prediction
molecule: CC(=O)[O-].CC(=O)[O-].CCC(CC)(c1ccc(C=CC2(O)CCSCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.COC(=O)Cc1ccc(Br)cc1.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1ccccc1.O.O=P([O-])([O-])[O-].[K+].[K+].[K+].[Pd+2]
Answer: CCC(CC)(c1ccc(C=CC2(O)CCSCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1
Task: forward reaction prediction
molecule: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)C4COCCN4C(=O)OC(C)(C)C)c3)c3ccccc23)cc1.ClCCl.O=C(O)C(F)(F)F
Answer: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)C4COCCN4)c3)c3ccccc23)cc1
Task: forward reaction prediction
molecule: CCC(C)CO.Cc1ccccc1.O=C(O)c1ccc(O)cc1.O=S(=O)(O)O
Answer: CCC(C)COC(=O)c1ccc(O)cc1
Task: forward reaction prediction
molecule: CCN(C(C)C)C(C)C.CN(C)C=O.CSCCCl.Cn1c(=O)[nH]c2c(c1=O)CNCC2.[Br-].[Li+]
Answer: CSCCN1CCc2[nH]c(=O)n(C)c(=O)c2C1
Task: forward reaction prediction
molecule: CC(C)(C)NC(=O)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C.ClCCl.O=C(O)C(F)(F)F
Answer: CC(C)(C)NC(=O)C1CN(C(=O)OCc2ccccc2)CCN1
Task: forward reaction prediction
molecule: CC(=O)Cl.CO.COC(=O)c1nc(-c2ccc(Br)c(F)c2)cc(NC(C)=O)c1Cl
Answer: COC(=O)c1nc(-c2ccc(Br)c(F)c2)cc(N)c1Cl
Task: forward reaction prediction
molecule: C1CCOC1.CCN1CCNCC1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Oc1ccc2nc(NC(=O)CCl)sc2n1.O=C([O-])O.[Na+]
Answer: CCN1CCN(CC(=O)Nc2nc3ccc(Oc4cc(NC(=O)c5cccc(C(C)(C)C#N)c5)ccc4C)nc3s2)CC1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)CC(CN)Nc1ccc(C#N)c(Cl)c1.CCO.O=Cc1ccccc1.[BH4-].[Na+]
Answer: CC(C)(C)OC(=O)CC(CNCc1ccccc1)Nc1ccc(C#N)c(Cl)c1
Task: forward reaction prediction
molecule: CCO.CCOC(=O)c1c(C(F)F)nn(C(C)(C)C)c1C(F)F.[Na+].[OH-]
Answer: CC(C)(C)n1nc(C(F)F)c(C(=O)O)c1C(F)F
Task: forward reaction prediction
molecule: C1CCOC1.CC(=O)C(C)n1c(C)c(C(=O)OC(C)(C)C)c2ccccc21.[BH4-].[Na+]
Answer: Cc1c(C(=O)OC(C)(C)C)c2ccccc2n1C(C)C(C)O
Task: forward reaction prediction
molecule: CCO.CNC.COC(=O)c1cccc2nc(-c3cccc(CBr)c3)oc12
Answer: COC(=O)c1cccc2nc(-c3cccc(CN(C)C)c3)oc12
Task: forward reaction prediction
molecule: BrCCCBr.CC(C)=O.COc1cc(O)c(Cl)cc1CO.O=C([O-])[O-].[K+].[K+]
Answer: COc1cc(OCCCBr)c(Cl)cc1CO
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CCOC(C)=O.Cl.ClCCl.NCc1n[nH]c(=O)c2ccccc12.O
Answer: CC(C)(C)OC(=O)NCc1n[nH]c(=O)c2ccccc12
Task: forward reaction prediction
molecule: CC[Si](Cl)(CC)CC.CN(C)C=O.O=[N+]([O-])CC(O)c1cccc(Cl)c1.c1c[nH]cn1
Answer: CC[Si](CC)(CC)OC(C[N+](=O)[O-])c1cccc(Cl)c1
Task: forward reaction prediction
molecule: CCO.O=C(OCc1ccccc1)N1CCCC(Cn2ccccc2=O)C1.[Pd]
Answer: O=c1ccccn1CC1CCCNC1
Task: forward reaction prediction
molecule: C1COCCN1.NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCCl)CC3)c[nH]c12.NS(N)(=O)=O.O=C([O-])[O-].[I-].[K+].[K+].[Na+]
Answer: NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCN4CCOCC4)CC3)c[nH]c12
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C.CC(C)O.CCOCC.Cl.O=[N+]([O-])c1ccc(O)cc1F.c1ccc(P(c2ccccc2)c2ccccn2)cc1
Answer: CC(C)Oc1ccc([N+](=O)[O-])c(F)c1
Task: forward reaction prediction
molecule: C(=NC1CCCCC1)=NC1CCCCC1.CC12CCC(O)CC1=CCC1C2CCC2(C)C(=NO)CCC12.ClCCl.O=C(O)c1ccc([N+](=O)[O-])cc1
Answer: CC12CCC(OC(=O)c3ccc([N+](=O)[O-])cc3)CC1=CCC1C2CCC2(C)C(=NO)CCC12
Task: forward reaction prediction
molecule: CCN(C(C)C)C(C)C.CN(C)C=O.CN1CCNCC1.ClCCl.O=C(Cl)C(=O)Cl.O=C(O)c1ccc(I)cc1
Answer: CN1CCN(C(=O)c2ccc(I)cc2)CC1
Task: forward reaction prediction
molecule: CCO.CCOC(=O)C1(CNc2cc(Br)ccc2[N+](=O)[O-])CC1.[Cl-].[Fe].[NH4+]
Answer: CCOC(=O)C1(CNc2cc(Br)ccc2N)CC1
Task: forward reaction prediction
molecule: C1CCOC1.CO.COC(=O)c1ccc(OCc2ccc(OC)c(OC)c2)c(Cl)c1.O
Answer: COc1ccc(COc2ccc(C(=O)O)cc2Cl)cc1OC
Task: forward reaction prediction
molecule: C1CCOC1.N#Cc1ccc(N)c(Cl)c1.[Al+3].[H-].[H-].[H-].[H-].[Li+].[Na+].[OH-]
Answer: NCc1ccc(N)c(Cl)c1
Task: forward reaction prediction
molecule: CCCCCCCCCCCCN.Cc1cc(CN2C(=O)c3ccccc3C2=O)cnc1OCC(C)(F)F
Answer: Cc1cc(CN)cnc1OCC(C)(F)F
Task: forward reaction prediction
molecule: CCO.COC(=O)c1cccc(COc2ccc(-c3ccccc3)cc2)c1.O.[Na+].[OH-]
Answer: O=C(O)c1cccc(COc2ccc(-c3ccccc3)cc2)c1
Task: forward reaction prediction
molecule: CCN(C(C)C)C(C)C.CN(C)C=O.COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(CCc1ccccc1)CC(F)(F)C(=O)N2C.[Cl-].[NH4+]
Answer: COc1cc(C(N)=O)ccc1Nc1ncc2c(n1)N(CCc1ccccc1)CC(F)(F)C(=O)N2C
Task: forward reaction prediction
molecule: CCN(CC)CC.Cc1cc([N+](=O)[O-])cc(C)c1OCCO.Cc1ccc(S(=O)(=O)Cl)cc1.ClC(Cl)Cl
Answer: Cc1ccc(S(=O)(=O)OCCOc2c(C)cc([N+](=O)[O-])cc2C)cc1
Task: forward reaction prediction
molecule: O=C(O)c1ccc2[nH]cnc2c1.c1cc2c(cc1CC1CCCCC1)CCC1NCCCC21.c1ccc(Cc2ccc3c(c2)CCC2NCCCC32)cc1
Answer: O=C(c1ccc2[nH]cnc2c1)N1CCCC2c3ccc(CC4CCCCC4)cc3CCC21
Task: forward reaction prediction
molecule: CCO.CCOC(=O)C1Cc2c(n(C)c3ccc(OCc4ccccc4)cc23)C1.CN
Answer: CNC(=O)C1Cc2c(n(C)c3ccc(OCc4ccccc4)cc23)C1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)NCC(=O)O.CC(C)N=C=NC(C)C.CCN(C(C)C)C(C)C.COC(=O)C(N)CCSC.ClCCl
Answer: COC(=O)C(CCSC)NC(=O)CNC(=O)OC(C)(C)C
Task: forward reaction prediction
molecule: CCOC(C)=O.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.CSCCCOc1cc(C)c(B(O)O)c(C)c1.Cc1ccccc1.O.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=Cc1ccc(Oc2ccccc2)c(Br)c1.O=P([O-])([O-])[O-].[K+].[K+].[K+].[Pd].[Pd]
Answer: CSCCCOc1cc(C)c(-c2cc(C=O)ccc2Oc2ccccc2)c(C)c1
Task: forward reaction prediction
molecule: C1CCNCC1.Cl.ClCCCCOc1ccccc1C=Cc1nc2ccccc2o1
Answer: C(=Cc1ccccc1OCCCCN1CCCCC1)c1nc2ccccc2o1
Task: forward reaction prediction
molecule: C(=NC1CCCCC1)=NC1CCCCC1.CN(C)C=O.CS(=O)(=O)Nc1ccc(C(=O)O)cc1.Cc1cccc(CCN2CCNCC2)n1.O.On1nnc2ccccc21
Answer: Cc1cccc(CCN2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1
Task: forward reaction prediction
molecule: COc1ccc(C2(C#N)CCC(=O)CC2)cc1OC1CCCC1.Cl.NO.c1ccncc1
Answer: COc1ccc(C2(C#N)CCC(=NO)CC2)cc1OC1CCCC1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1CCC(CC(O)C#N)CC1.CCN(CC)CC.CS(=O)(=O)Cl.ClCCl
Answer: CC(C)(C)OC(=O)N1CCC(CC(C#N)OS(C)(=O)=O)CC1
Task: forward reaction prediction
molecule: C1CCOC1.C=CC(=O)Cl.CCN(CC)CC.O.OC12CC3CC(C1)CC(O)(C3)C2
Answer: C=CC(=O)OC12CC3CC(CC(O)(C3)C1)C2
Task: forward reaction prediction
molecule: CCCCO.CCN(C(C)C)C(C)C.COc1cccc(Nc2cc(Cl)ncn2)c1.NCCO
Answer: COc1cccc(Nc2cc(NCCO)ncn2)c1
Task: forward reaction prediction
molecule: CC(=O)O.CCCN(C)c1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1[N+](=O)[O-]
Answer: CCCN(C)c1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1N
Task: forward reaction prediction
molecule: CCOC(=O)Cl.Cc1ccccc1.Fc1ccc2c(c1)CC1(CCN(Cc3ccccc3)CC1)O2
Answer: Fc1ccc2c(c1)CC1(CCNCC1)O2
Task: forward reaction prediction
molecule: CC(C)(C)C(=O)CBr.CC(C)=O.CCC(CC)(c1ccc(O)c(C)c1)c1cc2ccc(C(=O)OC)cc2s1.O=C([O-])[O-].[K+].[K+]
Answer: CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1cc2ccc(C(=O)OC)cc2s1
Task: forward reaction prediction
molecule: C1CCOC1.CCCCCCN1CC2C(C1=O)C2(C)c1cccc(-c2ccccn2)c1.[H-].[Li]
Answer: CCCCCCN1CC2C(C1)C2(C)c1cccc(-c2ccccn2)c1
Task: forward reaction prediction
molecule: BrCc1ccccc1.CC(C)=O.O=C([O-])[O-].Oc1cccnc1Cl.[K+].[K+]
Answer: Clc1ncccc1OCc1ccccc1
Task: forward reaction prediction
molecule: CN(C)C=O.COc1cc(OC)c(Cl)c(-c2nc3cnc(Cl)nc3n(C)c2=O)c1Cl.Cc1cccc([N+](=O)[O-])c1N.[H-].[Na+]
Answer: COc1cc(OC)c(Cl)c(-c2nc3cnc(Nc4c(C)cccc4[N+](=O)[O-])nc3n(C)c2=O)c1Cl
Task: forward reaction prediction
molecule: C1CCOC1.C=CC(=O)Cl.Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
Answer: C=CC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1