blc-org/A-secret-data-repo huggingface dataset:
Task: forward reaction prediction
molecule: CO.COC(=O)C(N)Cc1ccc(O)c(C(C)(C)C)c1.N
Answer: CC(C)(C)c1cc(CC(N)C(N)=O)ccc1O
Task: forward reaction prediction
molecule: CC(C)=O.COc1ccc(-c2ccc(Cl)cc2)c(CCl)c1.O=C([O-])[O-].Oc1ccc(I)cc1.[K+].[K+]
Answer: COc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(I)cc2)c1
Task: forward reaction prediction
molecule: C[Si](C)(C)I.O=C(NCC1Cc2cccc(-c3ccccc3Cl)c2O1)OCc1ccccc1
Answer: NCC1Cc2cccc(-c3ccccc3Cl)c2O1
Task: forward reaction prediction
molecule: CC(=O)O.CC(=O)O[Hg]OC(C)=O.ClC(Cl)Cl.II.Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Answer: Nc1c(I)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)c1cccc(C(=O)N2CCN(C(=O)C(C)C)CC2)c1.Cl.O.O.[Li+].[OH-]
Answer: CC(C)C(=O)N1CCN(C(=O)c2cccc(C(=O)O)c2)CC1
Task: forward reaction prediction
molecule: CCN.CCN(CC)CC.O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1Cl
Answer: CCNS(=O)(=O)c1c(Cl)ccc([N+](=O)[O-])c1Cl
Task: forward reaction prediction
molecule: CCCCCC.COc1cc(OC)c(C(=O)O)cc1OC.COc1cc(OC)c(C(=O)O)cc1OC.Cc1ccccc1.O=S(Cl)Cl
Answer: COc1cc(OC)c(C(=O)Cl)cc1OC
Task: forward reaction prediction
molecule: CCCc1nc(C)c(Cc2cccc(C(C)=O)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.CCOC(C)=O.OCC1CCCO1.[BH4-].[Na+]
Answer: CCCc1nc(C)c(Cc2cccc(C(C)O)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Task: forward reaction prediction
molecule: CC(C)CN.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.ClCCl.O.O=C(CC(NC(=O)C(F)(F)F)C(=O)O)c1ccccc1.O=C([O-])O.On1nnc2ccccc21.[Na+]
Answer: CC(C)CNC(=O)C(CC(=O)c1ccccc1)NC(=O)C(F)(F)F
Task: forward reaction prediction
molecule: Cl.N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2)CC1.O=C(O)C1(N2CCCCC2)CC1
Answer: N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCCCC3)CC2)CC1
Task: forward reaction prediction
molecule: ClCCl.NCCc1ccccc1.O=C(O)CCC1CCC(=O)O1.O=C(n1ccnc1)n1ccnc1
Answer: O=C(CCC1CCC(=O)O1)NCCc1ccccc1
Task: forward reaction prediction
molecule: CC#N.CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCOCC1.CN(C)c1ccncc1.CNCC(C)C
Answer: CC(C)CN(C)S(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)C1C(C(=O)Nc2ccc(Cl)cn2)C1C(=O)Nc1ccc(-n2ccccc2=O)cc1F.Cl.[Li+].[OH-]
Answer: O=C(O)C1C(C(=O)Nc2ccc(Cl)cn2)C1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
Task: forward reaction prediction
molecule: CCOC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1.O.[K+].[OH-]
Answer: O=C(O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
Task: forward reaction prediction
molecule: CCN(CC)CC.CCOC(=O)CCNC.CN(C)C=O.CN(CCC1CCC(C(=O)O)CC1)C(=O)Oc1ccc(Cl)cc1.ClCCl.O=C(Cl)C(=O)Cl
Answer: CCOC(=O)CCN(C)C(=O)C1CCC(CCN(C)C(=O)Oc2ccc(Cl)cc2)CC1
Task: forward reaction prediction
molecule: CC(=O)N(C)C.CC(C)(C)[O-].CN(C)CCN(C)C(=O)c1cnc(Cl)c(Cl)c1.Cn1ccc(Nc2ncnc3ccc(O)cc23)n1.O.[K+]
Answer: CN(C)CCN(C)C(=O)c1cnc(Oc2ccc3ncnc(Nc4ccn(C)n4)c3c2)c(Cl)c1
Task: forward reaction prediction
molecule: CC(=O)Nc1cccc(C2CCNCC2)c1.CN(C)C=O.Cl.O.O=C([O-])[O-].OCCBr.[K+].[K+]
Answer: CC(=O)Nc1cccc(C2CCN(CCO)CC2)c1
Task: forward reaction prediction
molecule: BrCc1ccccc1.CC#N.CCN(C(C)C)C(C)C.CCOC(=O)CC1CCC(NC(=O)OC(C)(C)C)CN1
Answer: CCOC(=O)CC1CCC(NC(=O)OC(C)(C)C)CN1Cc1ccccc1
Task: forward reaction prediction
molecule: CC(=O)O.CCOC(C)=O.CCOc1cc(CNc2ncc(I)cc2[N+](=O)[O-])ccc1OCc1ccc(OC)nc1.[Fe]
Answer: CCOc1cc(CNc2ncc(I)cc2N)ccc1OCc1ccc(OC)nc1
Task: forward reaction prediction
molecule: CC(=O)[O-].CC(=O)[O-].CCO.O=[N+]([O-])c1ccc(-c2cc3ccccn3c2)cc1.[BH4-].[Cu+2].[Na+]
Answer: Nc1ccc(-c2cc3ccccn3c2)cc1
Task: forward reaction prediction
molecule: BrC(Br)(Br)Br.CCOCC.ClCCl.OCc1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
Answer: Clc1ccc2ccc(COc3cccc(CBr)c3)nc2c1
Task: forward reaction prediction
molecule: C.CCOC(C)=O.COC(=O)c1c(Nc2cc(F)ccc2[N+](=O)[O-])sc2ccc(C)cc12.[H][H].[Pd]
Answer: COC(=O)c1c(Nc2cc(F)ccc2N)sc2ccc(C)cc12
Task: forward reaction prediction
molecule: BrB(Br)Br.COc1ccc2c(Oc3ccc(NC(=O)CC(=O)O)cc3)c(-c3ccccc3)c(C)cc2c1.ClCCl
Answer: Cc1cc2cc(O)ccc2c(Oc2ccc(NC(=O)CC(=O)O)cc2)c1-c1ccccc1
Task: forward reaction prediction
molecule: CC(C)=O.Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC2(CC1)OCCO2.Cl
Answer: Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(=O)CC1
Task: forward reaction prediction
molecule: CC(C)S(=O)(=O)Cl.CC(CN)c1ccccc1.CCN(CC)CC.CN(C)c1ccncc1.Cl.ClCCl
Answer: CC(CNS(=O)(=O)C(C)C)c1ccccc1
Task: forward reaction prediction
molecule: CCOC(C)=O.CO.COC(=O)c1cn2c(C#C[Si](C)(C)C)cnc2c(F)c1Nc1ccc(C)cc1F.O=C([O-])[O-].[K+].[K+]
Answer: C#Cc1cnc2c(F)c(Nc3ccc(C)cc3F)c(C(=O)OC)cn12
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)c1ccc(Br)c(OC(F)(F)F)c1.[BH4-].[Li+]
Answer: OCc1ccc(Br)c(OC(F)(F)F)c1
Task: forward reaction prediction
molecule: C1CCOC1.COc1cc(C#N)c([N+](=O)[O-])cc1OCC1CCN(C)CC1.C[N+](C)(C)Cc1ccccc1.Cl.O.O=S([O-])S(=O)[O-].[Cl-].[Na+].[Na+]
Answer: COc1cc(C#N)c(N)cc1OCC1CCN(C)CC1
Task: forward reaction prediction
molecule: CCOC(=O)CCC1(c2ccc(F)c(F)c2)CCCCC1.CO.Cl.[Na+].[OH-]
Answer: O=C(O)CCC1(c2ccc(F)c(F)c2)CCCCC1
Task: forward reaction prediction
molecule: CN(C)c1ccccc1.COC(=O)Cc1cnc(Cc2ccc([N+](=O)[O-])cc2)nc1O.O=P(Cl)(Cl)Cl
Answer: COC(=O)Cc1cnc(Cc2ccc([N+](=O)[O-])cc2)nc1Cl
Task: forward reaction prediction
molecule: C1CCOC1.CC(=O)O.CC(C)(C)[Si](C)(C)OCc1cc2n(c(=O)c1)CCC2.CCCC[N+](CCCC)(CCCC)CCCC.[F-]
Answer: O=c1cc(CO)cc2n1CCC2
Task: forward reaction prediction
molecule: CCOC(C)=O.CO.COC(=O)c1cc([N+](=O)[O-])ccc1C.[Pd]
Answer: COC(=O)c1cc(N)ccc1C
Task: forward reaction prediction
molecule: CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl.OCCCOCc1ccccc1
Answer: O=CCCOCc1ccccc1
Task: forward reaction prediction
molecule: CC(C)=O.COCOc1ccc(C2COc3cc(OCOC)ccc3C2(O)c2ccc(O)cc2)cc1.Cl.ClCCN1CCCCC1.O.O=C([O-])[O-].[K+].[K+]
Answer: COCOc1ccc(C2COc3cc(OCOC)ccc3C2(O)c2ccc(OCCN3CCCCC3)cc2)cc1
Task: forward reaction prediction
molecule: CCOC(C)=O.CO.Cc1csc(C2CCN(C(=O)OC(C)(C)C)CC2)c1.O=C1CCC(=O)N1Br.[Pd]
Answer: Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)sc1Br
Task: forward reaction prediction
molecule: CCO.O=Cc1ccc(Sc2ccccc2Br)cc1.[BH4-].[Na+]
Answer: OCc1ccc(Sc2ccccc2Br)cc1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)NC1CC(N)C1.CS(C)=O.O=C([O-])[O-].O=[N+]([O-])c1cccnc1Cl.[K+].[K+]
Answer: CC(C)(C)OC(=O)NC1CC(Nc2ncccc2[N+](=O)[O-])C1
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(=O)CCc1cc(OC)cc(OCc2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1.CO.[Na+].[OH-]
Answer: COc1cc(CCC(=O)O)cc(OCc2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)C1COc2cc(O)ccc2C1.Cc1oc(-c2ccccc2)nc1CCl.O.O=C([O-])[O-].[K+].[K+]
Answer: Cc1oc(-c2ccccc2)nc1COc1ccc2c(c1)OCC(C(=O)OC(C)(C)C)C2
Task: forward reaction prediction
molecule: C1CCOC1.CC(=O)O.CO.Cc1ccc(NC(=O)c2cc(Cl)ccc2NCC2CCNCC2)nc1.O=C1CCCCCC1.[BH3-]C#N.[Na+]
Answer: Cc1ccc(NC(=O)c2cc(Cl)ccc2NCC2CCN(C3CCCCCC3)CC2)nc1
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(C)=O.Cn1cc(CC(=O)N2CC3C(C2)C3(C)c2cccc(NS(C)(=O)=O)c2)c2ccccc21.O.O=C([O-])O.[Al+3].[H-].[H-].[H-].[H-].[Li+].[Na+]
Answer: Cn1cc(CCN2CC3C(C2)C3(C)c2cccc(NS(C)(=O)=O)c2)c2ccccc21
Task: forward reaction prediction
molecule: CC(C)(C)c1ccc(OCC(=O)O)cc1.CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.CS(=O)(=O)Nc1ccc(CN)cc1F.Cl.Cl
Answer: CC(C)(C)c1ccc(OCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
Task: forward reaction prediction
molecule: CO.[N-]=[N+]=NC1CCOc2ncccc21.[Pd]
Answer: NC1CCOc2ncccc21
Task: forward reaction prediction
molecule: Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(N)cc2)c1=O.O=C(O)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(F)F
Answer: Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(NC(=O)C(F)(F)F)cc2)c1=O
Task: forward reaction prediction
molecule: CC(C)c1cc(O[Si](C)(C)C(C)(C)C)ccc1Br.CCCCC.CN(C)C=O.O.[Li]C(C)(C)C
Answer: CC(C)c1cc(O[Si](C)(C)C(C)(C)C)ccc1C=O
Task: forward reaction prediction
molecule: COc1ccc2[nH]c(C3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc2c1.ClCCl
Answer: O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2nc3cc(O)ccc3[nH]2)CC1
Task: forward reaction prediction
molecule: CCN(CC)CC.CS(=O)(=O)Cl.ClCCl.O=C(NCc1csc(N2CC(O)C2)n1)c1cccs1
Answer: CS(=O)(=O)OC1CN(c2nc(CNC(=O)c3cccs3)cs2)C1
Task: forward reaction prediction
molecule: CC(C)N(NC(=O)c1ccccc1)C(=O)COc1ccc(F)cc1Br.COCCOC.O=C([O-])[O-].OB(O)c1ccccc1F.[Na+].[Na+]
Answer: CC(C)N(NC(=O)c1ccccc1)C(=O)COc1ccc(F)cc1-c1ccccc1F
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(=O)c1ccc(C(Nc2cnc3ccccc3c2)C2CC(C)(C)C2)cc1.CCOC(C)=O.CO.Cl.O.[Na+].[OH-]
Answer: CC1(C)CC(C(Nc2cnc3ccccc3c2)c2ccc(C(=O)O)cc2)C1
Task: forward reaction prediction
molecule: C1CCOC1.CCN(C(C)C)C(C)C.CCn1nc(C(C)(C)C)cc1NC(=O)Oc1ccccc1.COc1cc2ncnc(Sc3cccc(N)c3)c2cc1OC
Answer: CCn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc(Sc2ncnc3cc(OC)c(OC)cc23)c1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)NC(CO)Cc1ccccc1.Cc1ccc(S(=O)(=O)Cl)cc1.[K+].[OH-].c1ccncc1
Answer: Cc1ccc(S(=O)(=O)OCC(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
Task: forward reaction prediction
molecule: C1CCOC1.CCO.COC(=O)c1ccc(NC(c2oc3ccc([N+](=O)[O-])cc3c2C)C2CCCCC2)cc1.[Na+].[OH-]
Answer: Cc1c(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)oc2ccc([N+](=O)[O-])cc12
Task: forward reaction prediction
molecule: CC(=O)O.CCO.O.O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1.[Fe].[H][H].[Pd]
Answer: Nc1cc([N+](=O)[O-])ccc1F
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2cnnn2)c1.O.O.[Li]O
Answer: Cc1ccc(-c2cc(C(=O)O)cc(-n3cnnn3)c2)nc1
Task: forward reaction prediction
molecule: CC(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cn(CCN(C)C)nn4)ccc32)c1.CCO.[Na+].[OH-]
Answer: CN(C)CCn1cc(-c2ccc3c(c2)ncn3-c2cc(N)cc(-c3ccc(F)cc3F)c2)nn1
Task: forward reaction prediction
molecule: C(=NC1CCCCC1)=NC1CCCCC1.C1CCC(NC2CCCCC2)CC1.CC(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)O.CN(C)C=O.COC(=O)C(N)Cc1ccccc1
Answer: COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
Task: forward reaction prediction
molecule: CCN(CC)CC.CS(C)=O.Cl.ClCCl.O=C(Cl)C(=O)Cl.OCc1ccccc1SCCCCCl
Answer: O=Cc1ccccc1SCCCCCl
Task: forward reaction prediction
molecule: CC#N.CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(C)(C)OC(=O)NCCCOc1ccc(-c2cc3cc(C=O)ccc3n2C(=O)OC(C)(C)C)c2c1CNC2=O.Cl.OC1CCCNC1.[Na+]
Answer: CC(C)(C)OC(=O)NCCCOc1ccc(-c2cc3cc(CN4CCCC(O)C4)ccc3n2C(=O)OC(C)(C)C)c2c1CNC2=O
Task: forward reaction prediction
molecule: C#Cc1ccccc1.C1CCOC1.CCN(CC)CC.COC(=O)c1n[nH]c2cc(Cl)c(Br)cc12.I[Cu]I.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
Answer: COC(=O)c1n[nH]c2cc(Cl)c(C#Cc3ccccc3)cc12
Task: forward reaction prediction
molecule: C1CCOC1.CC(=O)O.CC(C)(C)OC(=O)NC1CCN(c2ccc(N)cc2)C1.CC(C)O.CN(C)c1ccccc1.O.O=[N+]([O-])c1cnc(Cl)nc1NC1CCCC1
Answer: CC(C)(C)OC(=O)NC1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)cc2)C1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1CCNCC1.CCN(CC)CC.ClCCl.O=C(Cl)COc1ccc(Cl)cc1
Answer: CC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
Task: forward reaction prediction
molecule: CCN(CC)CC.Cn1cc(C(=O)O)c(=O)c2cc3cc(F)c(Cl)cc3nc21.N#Cc1ccc(C2CNCCN2)cc1
Answer: Cn1cc(C(=O)O)c(=O)c2cc3cc(F)c(N4CCNC(c5ccc(C#N)cc5)C4)cc3nc21
Task: forward reaction prediction
molecule: C=CCCOc1ccc(C(=O)O)cc1.CCN(CC)CC.CN(C)C=O.COC(=O)C=Cc1ccc(O)c(OC)c1.ClCCl.O=S(Cl)Cl
Answer: C=CCCOc1ccc(C(=O)Oc2ccc(C=CC(=O)OC)cc2OC)cc1
Task: forward reaction prediction
molecule: CN(C)C=O.CNc1cc(F)ccc1[N+](=O)[O-].O.O=C([O-])[O-].OCc1ccccc1.[K+].[K+]
Answer: CNc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
Task: forward reaction prediction
molecule: CC(=O)Nc1c(C)cccc1C(C)=O.CCO.Cl.O.O=S(=O)(O)O.[NH4+].[OH-]
Answer: CC(=O)c1cccc(C)c1N
Task: forward reaction prediction
molecule: CCC1c2cc(C)c3[nH]c(=O)c(C)cc3c2OC1CN=[N+]=[N-].CN(C)C=O.[Pd]
Answer: CCC1c2cc(C)c3[nH]c(=O)c(C)cc3c2OC1CN
Task: forward reaction prediction
molecule: BrBr.CC(=O)O.COc1ccccc1N
Answer: COc1cc(Br)ccc1N
Task: forward reaction prediction
molecule: COc1ccc(C(C)=O)cc1O.Cl.NOCc1cccc(F)c1
Answer: COc1ccc(C(C)=NOCc2cccc(F)c2)cc1O
Task: forward reaction prediction
molecule: CO.C[Si](C)(C)Cl.O=C(O)c1cc(F)cc([N+](=O)[O-])c1F
Answer: COC(=O)c1cc(F)cc([N+](=O)[O-])c1F
Task: forward reaction prediction
molecule: CCO.CN(C)C=O.Cc1ccnc(Cl)c1Br.[H-].[Na+]
Answer: CCOc1nccc(C)c1Br
Task: forward reaction prediction
molecule: CCN(C(C)C)C(C)C.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCNCC1.ClCCl.O=C(Cl)N1CCOCC1
Answer: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)N2CCOCC2)CC1
Task: forward reaction prediction
molecule: CN(C)C=O.Cc1ccc(C#N)c(Cl)n1.O.O=Cc1cccc(O)c1.[F-].[K+]
Answer: Cc1ccc(C#N)c(Oc2cccc(C=O)c2)n1
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(=O)c1ccc(Nc2ncn(-c3ccnc(N4CC(C)N(C(C)=O)C(C)C4)c3)n2)cc1.CO.O.[Li+].[OH-]
Answer: CC(=O)N1C(C)CN(c2cc(-n3cnc(Nc4ccc(C(=O)O)cc4)n3)ccn2)CC1C
Task: forward reaction prediction
molecule: C1CCN(C2CCNCC2)C1.CCN(CC)CC.CN(C)C=O.Cc1cc(Br)cc(C)c1C(=O)O.ClCCl.O=C(Cl)C(=O)Cl
Answer: Cc1cc(Br)cc(C)c1C(=O)N1CCC(N2CCCC2)CC1
Task: forward reaction prediction
molecule: CN(C)C=O.ClCCl.N#Cc1cc(CCC(=O)O)ccc1F.O=C(Cl)C(=O)Cl
Answer: N#Cc1cc(CCC(=O)Cl)ccc1F
Task: forward reaction prediction
molecule: CC(Nc1cc(C2=CCN(S(C)(=O)=O)CC2)cc(Nc2cnccn2)n1)c1ccc(F)cc1.CO.O=C[O-].[NH4+].[OH-].[OH-].[Pd+2]
Answer: CC(Nc1cc(C2CCN(S(C)(=O)=O)CC2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
Task: forward reaction prediction
molecule: CC(=O)O[K].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)C1Cc2ccc(Br)cc2C1.CS(C)=O.Cl[Pd]Cl.[Fe+2].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1
Answer: CCOC(=O)C1Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
Task: forward reaction prediction
molecule: CCC(C)=O.CN(C)CCCl.Cl.O=C([O-])[O-].O=[N+]([O-])c1ccc(O)cc1F.[K+].[K+]
Answer: CN(C)CCOc1ccc([N+](=O)[O-])c(F)c1
Task: forward reaction prediction
molecule: CCN=C=NCCCN(C)C.Nc1ccc(C(F)(F)F)cc1O.O.O=C(O)c1ccncc1.c1ccncc1
Answer: O=C(Nc1ccc(C(F)(F)F)cc1O)c1ccncc1
Task: forward reaction prediction
molecule: C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N)C2SC1.CCOC(C)=O.CN(C)C=O.CON=C(C(=O)O)c1noc(N)n1.C[Si](C)(C)CC(N)=O.Cl.ClCCl.O.O=P(Cl)(Cl)Cl
Answer: C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOC)c3noc(N)n3)C2SC1
Task: forward reaction prediction
molecule: C1COCCO1.CNc1ccc(C(=O)OC)cc1[N+](=O)[O-].[H][H].[OH-].[OH-].[Pd+2]
Answer: CNc1ccc(C(=O)OC)cc1N
Task: forward reaction prediction
molecule: CO.Cc1[nH]cnc1-c1ccc([N+](=O)[O-])cc1.[H][H].[Pd]
Answer: Cc1[nH]cnc1-c1ccc(N)cc1
Task: forward reaction prediction
molecule: CCCc1nc(CC)n(-c2ccc3c(c2)CC(C)(C)O3)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.CCOC(C)=O.CS(C)=O.O=C([O-])O.[Cl-].[NH3+]O.[Na+]
Answer: CCCc1nc(CC)n(-c2ccc3c(c2)CC(C)(C)O3)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)[O-].CO.Nc1ccnc(N2CCN(C3CCCC3)CC2)n1.O.O=C(Cl)C1CCCC1.[K+]
Answer: O=C(Nc1ccnc(N2CCN(C3CCCC3)CC2)n1)C1CCCC1
Task: forward reaction prediction
molecule: CCO.COC(=O)c1cncc(-c2cccc(Cl)c2)c1.[BH4-].[Na+]
Answer: OCc1cncc(-c2cccc(Cl)c2)c1
Task: forward reaction prediction
molecule: CN(C)C=O.Nc1cc(Cl)c([N+](=O)[O-])cc1Cl.O=C([O-])[O-].Oc1ccccc1.[K+].[K+]
Answer: Nc1cc(Oc2ccccc2)c([N+](=O)[O-])cc1Cl
Task: forward reaction prediction
molecule: Br.BrBr.Cc1cc2ccccc2cn1.ClCCl.[Na+].[OH-]
Answer: Cc1ncc2ccccc2c1Br
Task: forward reaction prediction
molecule: CO.COC(=O)c1sc(Br)cc1N(C(=O)C1CCC(C)CC1)C1CCC(=O)CC1.[BH4-].[Na+]
Answer: COC(=O)c1sc(Br)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O)CC1
Task: forward reaction prediction
molecule: CC#N.CC(C)(C)OC(=O)N1CCC(Nc2cc(N)ncc2Br)CC1.CO.COc1ccc(B(O)O)cc1.O=C([O-])[O-].[Na+].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Answer: COc1ccc(-c2cnc(N)cc2NC2CCN(C(=O)OC(C)(C)C)CC2)cc1
Task: forward reaction prediction
molecule: CC(=O)OC(C)=O.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCN.ClCCl
Answer: CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCNC(C)=O
Task: forward reaction prediction
molecule: CO.O=C(OCc1ccccc1)C1CCCN(Cc2ccccc2)C1.[Na+].[OH-]
Answer: O=C(O)C1CCCN(Cc2ccccc2)C1
Task: forward reaction prediction
molecule: C1CCOC1.CO.COC1CN(CC#N)CCC1NC(=O)c1cc(Cl)c(N)c2c1OCC2.[H][H].[Ni]
Answer: COC1CN(CCN)CCC1NC(=O)c1cc(Cl)c(N)c2c1OCC2
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)NC1COCCC1N.CC(C)(C)c1cccc(Nc2cc(Cl)nnc2C(N)=O)n1.CN1CCCC1=O
Answer: CC(C)(C)OC(=O)NC1COCCC1Nc1cc(Nc2cccc(C(C)(C)C)n2)c(C(N)=O)nn1
Task: forward reaction prediction
molecule: CN(C)C=O.N#CCN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccccc2)c2ccccc21.[Cl-].[N-]=[N+]=[N-].[NH4+].[Na+]
Answer: O=C(NC1N=C(c2ccccc2)c2ccccc2N(Cc2nnn[nH]2)C1=O)OCc1ccccc1
Task: forward reaction prediction
molecule: CN.CO.Cc1c(C=O)n(C)c2ccccc12.O.[BH4-].[Na+]
Answer: CNCc1c(C)c2ccccc2n1C
Task: forward reaction prediction
molecule: CCO.CCOC(=O)c1c[nH]c2nc(N3CCN(C(C)=O)CC3)ncc2c1=O.Cl
Answer: CC(=O)N1CCN(c2ncc3c(=O)c(C(=O)O)c[nH]c3n2)CC1
Task: forward reaction prediction
molecule: C1CCOC1.COCCOc1cccc(C(=O)OC)c1OC.[Al+3].[H-].[H-].[H-].[H-].[Li+]
Answer: COCCOc1cccc(CO)c1OC
Task: forward reaction prediction
molecule: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(SCc4nnc(SC)n4CCC)cc2)CCN3CC(C)C)cc1.ClCCl.O=C(OO)c1cccc(Cl)c1.O=S([O-])([O-])=S.[Na+].[Na+]
Answer: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nnc(SC)n4CCC)cc2)CCN3CC(C)C)cc1
Task: forward reaction prediction
molecule: CO.O.O=[N+]([O-])c1cccc(Cl)c1Nc1ccccc1.[Cl-].[Fe].[NH4+]
Answer: Nc1cccc(Cl)c1Nc1ccccc1
Task: forward reaction prediction
molecule: CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CO.Cc1cc(C=O)ccc1Oc1ccc(C#N)cn1.Cl.ClCCCl.[Na+].c1ccc(C2CCCNC2)cc1
Answer: Cc1cc(CN2CCCC(c3ccccc3)C2)ccc1Oc1ccc(C#N)cn1
Task: forward reaction prediction
molecule: CN(C)S(=O)(=O)Cc1ccccc1[N+](=O)[O-].COCCOCCOC.[Pd]
Answer: CN(C)S(=O)(=O)Cc1ccccc1N
Task: forward reaction prediction
molecule: CO.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.N#CCCOCOC1C(O)C(CO)OC1n1cnc2c(=O)[nH]c(NC(=O)COc3ccccc3)nc21.c1ccncc1
Answer: COc1ccc(C(OCC2OC(n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)C(OCOCCC#N)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
Task: forward reaction prediction
molecule: CC(C)C[AlH]CC(C)C.COC(=O)c1cc(C(F)(F)F)cnc1OC.ClCCl
Answer: COc1ncc(C(F)(F)F)cc1CO
Task: forward reaction prediction
molecule: C1CCOC1.CCN.CCOC(C)=O.Nc1ccc(F)c([N+](=O)[O-])c1
Answer: CCNc1ccc(N)cc1[N+](=O)[O-]
Task: forward reaction prediction
molecule: CCO.COc1cc(CBr)ccc1Cl.[C-]#N.[Na+]
Answer: COc1cc(CC#N)ccc1Cl
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(=O)CC1Cc2ccc(OCCCNC3=NCCCN3)cc2Cc2ccccc21.O.O.[Li+].[OH-]
Answer: O=C(O)CC1Cc2ccc(OCCCNC3=NCCCN3)cc2Cc2ccccc21
Task: forward reaction prediction
molecule: CN(C)c1ccncc1.Cl.ClCCCl.ClCCl.O=C(O)c1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1.OCc1nc(-c2ccccc2)oc1C(F)(F)F
Answer: O=C(OCc1nc(-c2ccccc2)oc1C(F)(F)F)c1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1
Task: forward reaction prediction
molecule: CCOC(C)=O.CO.COc1ccc([N+](=O)[O-])cc1Br.Cl[Sn]Cl.O.O.O.O=C([O-])O.[Na+]
Answer: COc1ccc(N)cc1Br
Task: forward reaction prediction
molecule: CC(C)COC(=O)NC1CCNCC1.CC(C)O.O=C1CCc2c(OCC3CO3)ccc(OCc3ccccc3)c2N1
Answer: CC(C)COC(=O)NC1CCN(CC(O)COc2ccc(OCc3ccccc3)c3c2CCC(=O)N3)CC1
Task: forward reaction prediction
molecule: BrBr.CC(=O)O.O.O=C1c2ccccc2-c2cccc3cccc1c23
Answer: O=C1c2ccccc2-c2ccc(Br)c3cccc1c23
Task: forward reaction prediction
molecule: Brc1ccc2[nH]ncc2c1.CI.CN(C)C=O.O=C([O-])[O-].[Cs+].[Cs+]
Answer: Cn1ncc2cc(Br)ccc21
Task: forward reaction prediction
molecule: C=CCOc1ccc2c(c1)Cc1c(-c3ccc(C#N)cc3)n[nH]c1-2.CCN(CC)CC.CN(C)C=O.Cl.[N-]=[N+]=[N-].[Na+]
Answer: C=CCOc1ccc2c(c1)Cc1c(-c3ccc(-c4nnn[nH]4)cc3)n[nH]c1-2
Task: forward reaction prediction
molecule: B.CCOC(C)=O.CN1CCN(c2cccc3ccc(NC(=O)c4ccccc4)cc23)CC1.CSC.Cc1ccccc1.Cl
Answer: CN1CCN(c2cccc3ccc(NCc4ccccc4)cc23)CC1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1CCOc2nc(Cl)ccc2C1.CC(C)C(C)O.Cc1ccccc1.O.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[H-].[Na+].[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
Answer: CC(C)C(C)Oc1ccc2c(n1)OCCN(C(=O)OC(C)(C)C)C2
Task: forward reaction prediction
molecule: CC(N)c1nn2cccc2c(=O)n1-c1ccccc1.CCN(C(C)C)C(C)C.Clc1ncncc1I.[Cs+].[F-]
Answer: CC(Nc1ncncc1I)c1nn2cccc2c(=O)n1-c1ccccc1
Task: forward reaction prediction
molecule: CCCCN1C(=CC(=O)c2cc(Cl)ccc2N)SC(C)=C1C.CCOC(=O)Cl.CCOC(C)=O.O.O=C([O-])O.[Na+]
Answer: CCCCN1C(=CC(=O)c2cc(Cl)ccc2NC(=O)OCC)SC(C)=C1C
Task: forward reaction prediction
molecule: CCN=C=NCCCN(C)C.Cl.ClCCl.FC(F)(F)c1cccc(N2CCNCC2)c1.Nc1onc(-c2ccc(OC(F)(F)F)cc2)c1C(=O)O
Answer: Nc1onc(-c2ccc(OC(F)(F)F)cc2)c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(=O)COc1cc(N(C)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NCC(CN4CCSCC4)S3)cc2c1.Cl.O=C([O-])O.[BH4-].[Li+].[Na+]
Answer: CN(c1cc(OCCO)cc2cc(C3=NCC(CN4CCSCC4)S3)[nH]c12)S(=O)(=O)c1ccccn1
Task: forward reaction prediction
molecule: C1CCOC1.C1COCCN1.CC(=O)O.O.O=Cc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.[BH3-]C#N.[Na+]
Answer: O=[N+]([O-])c1ccc(N2CCN(c3ccc(CN4CCOCC4)cc3)CC2)cc1
Task: forward reaction prediction
molecule: CCOC(C)=O.CN(C)C=O.FC(F)(F)CCCBr.O=C([O-])[O-].Oc1ccc(Br)cc1.[K+].[K+]
Answer: FC(F)(F)CCCOc1ccc(Br)cc1
Task: forward reaction prediction
molecule: C1CCOC1.CO.COc1ccc([N+](=O)[O-])cc1-c1cccc(Cl)c1.O=[Pt]=O.[H][H]
Answer: COc1ccc(N)cc1-c1cccc(Cl)c1
Task: forward reaction prediction
molecule: CCOC(C)=O.CI.CN1CCCC1=O.O.O=C([O-])[O-].O=Cc1cc2c3c(c1O)CCCN3CCC2.[K+].[K+]
Answer: COc1c(C=O)cc2c3c1CCCN3CCC2
Task: forward reaction prediction
molecule: CCN(CC)CC.NC(=O)c1c([N+](=O)[O-])ccc(F)c1Br.O.O=P(Cl)(Cl)Cl
Answer: N#Cc1c([N+](=O)[O-])ccc(F)c1Br
Task: forward reaction prediction
molecule: CO.COc1cc([N+](=O)[O-])c(C(=O)O)cc1O.[Pd]
Answer: COc1cc(N)c(C(=O)O)cc1O
Task: forward reaction prediction
molecule: CCN(CC)CC.ClCCl.Nc1ccc(C2=CCN(Cc3ccccc3)CC2)cc1.O.O=C(Cl)c1ccccc1-c1ccc(C(F)(F)F)cc1
Answer: O=C(Nc1ccc(C2=CCN(Cc3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
Task: forward reaction prediction
molecule: Brc1cccnc1.CC(=O)[O-].CC(=O)[O-].CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.Cc1ccccc1.Cl.[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
Answer: CC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1cccnc1)CC2
Task: forward reaction prediction
molecule: COc1ccc(C(=O)c2ccc(Br)cc2)c(C)c1.O.[Al+3].[Cl-].[Cl-].[Cl-].c1ccccc1
Answer: Cc1cc(O)ccc1C(=O)c1ccc(Br)cc1
Task: forward reaction prediction
molecule: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C)CNC(=O)OC(C)(C)C.ClCCl.O=C(O)C(F)(F)F.O=C([O-])[O-].[Na+].[Na+]
Answer: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C)CN
Task: forward reaction prediction
molecule: CC(C)(C)[Si](C)(C)OCC(O)c1ccc(F)c(Cl)c1.CCN(CC)CC.CS(=O)(=O)Cl.ClCCl
Answer: CC(C)(C)[Si](C)(C)OCC(OS(C)(=O)=O)c1ccc(F)c(Cl)c1
Task: forward reaction prediction
molecule: Cc1csc(C2CCN(C(=O)OC(C)(C)C)C2)n1.ClCCl.O=C(O)C(F)(F)F
Answer: Cc1csc(C2CCNC2)n1
Task: forward reaction prediction
molecule: CCOC(C)=O.O=C([O-])O.O=C1CCC(=O)N1Br.O=S(=O)(O)O.O=[N+]([O-])c1ccc2ncccc2c1.[Na+]
Answer: O=[N+]([O-])c1cc(Br)c2ncccc2c1
Task: forward reaction prediction
molecule: C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.COc1ccc(-n2nc(C(C)(C)OC)cc2-c2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2)cc1.[F-]
Answer: COc1ccc(-n2nc(C(C)(C)OC)cc2-c2ccc(OCCO)cc2)cc1
Task: forward reaction prediction
molecule: CC#N.CCNCC1CCNC1.O=C(O)c1cn(C2CCCCC2)c2c(F)c(F)c(F)cc2c1=O
Answer: CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CCCCC4)c3c2F)C1
Task: forward reaction prediction
molecule: CNC(=O)Cc1ccc(Cl)c(CN(C(=O)OC(C)(C)C)C2CC2)c1.Cl.ClCCl.[Na+].[OH-]
Answer: CNC(=O)Cc1ccc(Cl)c(CNC2CC2)c1
Task: forward reaction prediction
molecule: CC(C)O.Fc1cccc2ncnc(Cl)c12.Nc1ccc2[nH]ncc2c1
Answer: Fc1cccc2ncnc(Nc3ccc4[nH]ncc4c3)c12
Task: forward reaction prediction
molecule: CO.Cc1ccc(S(=O)(=O)O)cc1.Cl.Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.O.[H][H].[Pd]
Answer: Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
Task: forward reaction prediction
molecule: CCCCO.C[Si](C)(C)Cl.Nc1ccc2cn[nH]c2c1.Nc1nc(Cl)nc2[nH]ccc12
Answer: Nc1nc(Nc2ccc3cn[nH]c3c2)nc2[nH]ccc12
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1CCN(C2(C(=O)N3CC(S(=O)(=O)c4ccccc4Cl)CC3C(=O)NC3(C#N)CC3)CC2)CC1.O.O=C([O-])O.O=CO.[Na+]
Answer: N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCNCC3)CC2)CC1
Task: forward reaction prediction
molecule: CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.CN(C)C=O.COC(=O)c1ccc(OCCN(C(=O)C=CCBr)c2cc3ccccc3o2)cc1.O.OCCN1CCCC1.[I-].[OH-]
Answer: COC(=O)c1ccc(OCCN(C(=O)C=CCOCCN2CCCC2)c2cc3ccccc3o2)cc1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)-c3n[nH]c(O)c3CC4)cc2)CCC1.O=C(O)C(F)(F)F
Answer: NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)-c3n[nH]c(O)c3CC4)cc2)CCC1
Task: forward reaction prediction
molecule: C1CCOC1.COCC(NC(=O)OC(C)(C)C)C(=O)OC.O.O.[Li+].[OH-]
Answer: COCC(NC(=O)OC(C)(C)C)C(=O)O