blc-org/A-secret-data-repo huggingface dataset:
Task: forward reaction prediction
molecule: CCI.CN(C)C=O.O.O=C(O)c1ccccc1Br.O=C([O-])O.[Na+]
Answer: CCOC(=O)c1ccccc1Br
Task: forward reaction prediction
molecule: CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl.O=C(O)CCC(F)(F)F
Answer: O=C(Cl)CCC(F)(F)F
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CC(=O)OC(C)(C)C)c(C)nc2n1.O.O.[Li]O
Answer: Cc1nc2nc(C(=O)O)cn2c(-c2ccc(Cl)cc2Cl)c1CC(=O)OC(C)(C)C
Task: forward reaction prediction
molecule: C1CCOC1.CNC(=O)C(C)(C)Nc1cccc(C2Nc3c(cc(Cl)cc3C(=O)OC)CC2(C)C)c1.CO.Cl.O.O.[Li+].[OH-]
Answer: CNC(=O)C(C)(C)Nc1cccc(C2Nc3c(cc(Cl)cc3C(=O)O)CC2(C)C)c1
Task: forward reaction prediction
molecule: C1COCCO1.CC1(C)CN(C(=O)OC(C)(C)C)CCN1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C([O-])[O-].O=[N+]([O-])c1ccc(Br)cn1.[Cs+].[Cs+].[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
Answer: CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)C(C)(C)C1
Task: forward reaction prediction
molecule: CCC(=O)Cl.ClCCl.Oc1cccc(F)c1.c1ccncc1
Answer: CCC(=O)Oc1cccc(F)c1
Task: forward reaction prediction
molecule: C1CCOC1.CO.COC(=O)Cc1ccccc1OCc1csc(CCc2nc(-c3ccccc3)oc2C)n1.Cl.O.[Na+].[OH-]
Answer: Cc1oc(-c2ccccc2)nc1CCc1nc(COc2ccccc2CC(=O)O)cs1
Task: forward reaction prediction
molecule: C#CCOCCCn1c(C)nc2cnc3ccccc3c21.CC#N.CCN(CC)CC.CCOCC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.Ic1ccccc1.[Cu]I
Answer: Cc1nc2cnc3ccccc3c2n1CCCOCC#Cc1ccccc1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1CCCC1Cn1nc(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc21.ClCCl.O=C(O)C(F)(F)F
Answer: Nc1ncnc2c1c(-c1ccc(Oc3cccc(F)c3)cc1)nn2CC1CCCN1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)NCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.ClCCl.O=C(O)C(F)(F)F
Answer: NCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
Task: forward reaction prediction
molecule: Nc1ccc2c(-c3ccccc3Cl)n[nH]c2c1.O=S(=O)(Cl)c1cccc(Cl)c1.c1ccncc1
Answer: O=S(=O)(Nc1ccc2c(-c3ccccc3Cl)n[nH]c2c1)c1cccc(Cl)c1
Task: forward reaction prediction
molecule: CCN(CC)CC.Cl.ClCCl.NCCc1c[nH]c2ccc(Cl)cc12.O=C(Cl)c1ccc(CCl)cc1
Answer: O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(CCl)cc1
Task: forward reaction prediction
molecule: COC1CNCC1OC.Cl.Clc1ccnc2ccc(Br)cc12
Answer: COC1CN(c2ccnc3ccc(Br)cc23)CC1OC
Task: forward reaction prediction
molecule: C1CCOC1.CCN(C(C)C)C(C)C.CCOP(=O)(OCC)On1nnc2ccccc2c1=O.COC(=O)NC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)C(O)CC(N)Cc1ccccc1)C(C)(C)C.Cn1c(CN2CCN(C(C(=O)O)C(C)(C)C)C2=O)nc2ccccc21
Answer: COC(=O)NC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)C(O)CC(Cc1ccccc1)NC(=O)C(N1CCN(Cc2nc3ccccc3n2C)C1=O)C(C)(C)C)C(C)(C)C
Task: forward reaction prediction
molecule: C1CCOC1.CC(=O)O.CCOC(=O)C12CC1C=CCCCCN(C)C(=O)C1CC(Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)CC1C(=O)N2.CO.Cc1ccccc1.ClC(Cl)Cl.O.[Li+].[OH-]
Answer: COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3csc(NC(C)C)n3)nc2c1
Task: forward reaction prediction
molecule: CCOCC.COC(=O)c1ccc(NC(=O)C(CC2CCCCO2)c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)nc1.[Al+3].[H-].[H-].[H-].[H-].[Li+]
Answer: CS(=O)(=O)c1ccc(C(CC2CCCCO2)C(=O)Nc2ccc(CO)cn2)cc1C(F)(F)F
Task: forward reaction prediction
molecule: CCCBr.CCO.CCOCCn1c(CN2CCNCC2)nc2ccccc21.O=C([O-])[O-].[K+].[K+]
Answer: CCCN1CCN(Cc2nc3ccccc3n2CCOCC)CC1
Task: forward reaction prediction
molecule: CCN(CC)CC.CN(C)C=O.CNCCOc1cc(C)ccc1C(C)C.COc1c(C)c(C)c(O)c(C)c1CCl
Answer: COc1c(C)c(C)c(O)c(C)c1CN(C)CCOc1cc(C)ccc1C(C)C
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.Nc1ccc2nc(-c3cccc(Cl)c3)cc(N)c2c1
Answer: CC(C)(C)OC(=O)Nc1ccc2nc(-c3cccc(Cl)c3)cc(N)c2c1
Task: forward reaction prediction
molecule: CCN(CC)CC.CCOC(=O)Cc1coc(-c2ccc(O)cc2)n1.ClCCl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
Answer: CCOC(=O)Cc1coc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)n1
Task: forward reaction prediction
molecule: C1CCOC1.C=O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(=O)[O-].CNC(=O)C(NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CNCC(C)(C)C2)C(C)(C)C.ClCCl.O=C([O-])O.[K+].[Na+].[Na+]
Answer: CNC(=O)C(NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CN(C)CC(C)(C)C2)C(C)(C)C
Task: forward reaction prediction
molecule: CCOC(=O)c1ccc(N2CCCNCC2)cc1.Cl.ClCCl.O=C([O-])O.O=S(=O)(Cl)c1ccc2ccccc2c1.[Na+]
Answer: CCOC(=O)c1ccc(N2CCCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
Task: forward reaction prediction
molecule: CC(C)c1cc(-c2ccc(F)c3ccccc23)nc(S(C)(=O)=O)n1.CCN.CCO
Answer: CCNc1nc(-c2ccc(F)c3ccccc23)cc(C(C)C)n1
Task: forward reaction prediction
molecule: BrCc1ccccc1.CN(C)C=O.Cc1cc(C)c(CNC(=O)c2cc(C3=CC(C)(C)NC(C)(C)C3)nc3c2cnn3C2CCNCC2)c(=O)[nH]1.ClCCl.O.O=C([O-])[O-].[K+].[K+]
Answer: Cc1cc(C)c(CNC(=O)c2cc(C3=CC(C)(C)NC(C)(C)C3)nc3c2cnn3C2CCN(Cc3ccccc3)CC2)c(=O)[nH]1
Task: forward reaction prediction
molecule: C1CCOC1.CCCCCC.Fc1cccc(-c2cnc3[nH]ccc3c2)c1.O=S(=O)(Cl)c1ccccc1
Answer: O=S(=O)(c1ccccc1)n1ccc2cc(-c3cccc(F)c3)cnc21
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(=O)c1ccc(=O)[nH]c1C(F)(F)F.O=C1CCC(=O)N1Br
Answer: CCOC(=O)c1cc(Br)c(=O)[nH]c1C(F)(F)F
Task: forward reaction prediction
molecule: C1CCOC1.CCO.CCOC(=O)c1ccc(C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)[nH]1.[Na+].[OH-]
Answer: O=C(O)c1ccc(C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)[nH]1
Task: forward reaction prediction
molecule: CCO.CC[O-].Cc1c(N)nnc(Cl)c1C.[Na+]
Answer: CCOc1nnc(N)c(C)c1C
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(C)=O.CO.O.O=C1CCc2ccc(-c3ccn4nc(-c5ccc(Cl)cc5)cc4c3)cc21.[BH4-].[Cl-].[NH4+].[Na+]
Answer: OC1CCc2ccc(-c3ccn4nc(-c5ccc(Cl)cc5)cc4c3)cc21
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(Cl)nc2)CC1.OC1CCN(c2ccc(C(F)(F)F)cc2)CC1.[H-].[Na+]
Answer: CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)nc2)CC1
Task: forward reaction prediction
molecule: CCO.[H][H].[Pd].c1ccc(COc2ccc(NC3=NN(c4ccccc4)CC3)cc2)cc1
Answer: Oc1ccc(NC2=NN(c3ccccc3)CC2)cc1
Task: forward reaction prediction
molecule: CO.COC(=O)c1cc2ccc3[nH]ncc3c2n1C.[Na+].[OH-]
Answer: Cn1c(C(=O)O)cc2ccc3[nH]ncc3c21
Task: forward reaction prediction
molecule: CCN=C=NCCCN(C)C.CN(C)C=O.Nc1ccc(F)cc1F.O=C(O)CCCCBr.On1nnc2ccccc21
Answer: O=C(CCCCBr)Nc1ccc(F)cc1F
Task: forward reaction prediction
molecule: CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F.CC(C)(O)Cn1ncc2cc(Oc3ccc(F)cc3C#N)ccc21.CCOCC.Cc1cccc(C)n1.ClCCl
Answer: CC(C)(Cn1ncc2cc(Oc3ccc(F)cc3C#N)ccc21)O[Si](C)(C)C(C)(C)C
Task: forward reaction prediction
molecule: CCOC(=O)c1cc2c(C(=O)OCc3ccccc3)cccc2n1C(=O)OC(C)(C)C.CO.O=CO.[Pd]
Answer: CCOC(=O)c1cc2c(C(=O)O)cccc2n1C(=O)OC(C)(C)C
Task: forward reaction prediction
molecule: CCCOc1nc(S(C)(=O)=O)nc2oc(-c3cccc(C)c3)nc12.CCN(CC)CC.CN(C)C=O.Cl.NC1CCOCC1
Answer: CCCOc1nc(NC2CCOCC2)nc2oc(-c3cccc(C)c3)nc12
Task: forward reaction prediction
molecule: C1CCOC1.Clc1ncccn1.N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(O)cc3)C2=S)cc1C(F)(F)F.O.O=C([O-])[O-].[Cs+].[Cs+]
Answer: N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(Oc4ncccn4)cc3)C2=S)cc1C(F)(F)F
Task: forward reaction prediction
molecule: CO.COC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)c3ccccc23)ccn1.Cl.O.[Li+].[OH-]
Answer: COc1c(NC(=O)Nc2ccc(Oc3ccnc(C(=O)O)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
Task: forward reaction prediction
molecule: CN(C)C=O.Nc1ccc2c(c1)CCC2.O=C1CCC(=O)N1Br
Answer: Nc1cc2c(cc1Br)CCC2
Task: forward reaction prediction
molecule: CCC(C)Nc1nc(Cl)nc(C)c1[N+](=O)[O-].CO.C[O-].[Na+]
Answer: CCC(C)Nc1nc(OC)nc(C)c1[N+](=O)[O-]
Task: forward reaction prediction
molecule: C1CCNCC1.CCO.CCOC(=O)c1c(C)[nH]c(C=O)c1CCCN1CCN(C)CC1.O=C1Cc2c(cccc2-c2ccccc2)N1
Answer: CCOC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3cccc(-c4ccccc4)c32)c1CCCN1CCN(C)CC1
Task: forward reaction prediction
molecule: COc1cc([N+](=O)[O-])c(OC)cc1C.ClB(Cl)Cl.ClCCl
Answer: COc1cc([N+](=O)[O-])c(O)cc1C
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)c1nn(Cc2ccc(OC)cc2)c2ccccc12.Cl.[Na+].[OH-]
Answer: COc1ccc(Cn2nc(C(=O)O)c3ccccc32)cc1
Task: forward reaction prediction
molecule: BrB(Br)Br.CO.ClCCl.O.O=C([O-])O.Oc1c(Cl)ccc2c1cnn2-c1ccc(OCc2ccccc2)c(F)c1.[Na+]
Answer: Oc1ccc(-n2ncc3c(O)c(Cl)ccc32)cc1F
Task: forward reaction prediction
molecule: C1COCCN1.CCCCc1nc(C)n(CC(=O)O)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.On1nnc2ccccc21
Answer: CCCCc1nc(C)n(CC(=O)N2CCOCC2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Task: forward reaction prediction
molecule: CO.ClCCl.ClCCl.O=C([O-])O.O=c1[nH]c(=O)n(C2CSC(COCc3ccccc3)CO2)cc1F.[Na+]
Answer: O=c1[nH]c(=O)n(C2CSC(CO)CO2)cc1F
Task: forward reaction prediction
molecule: CC(=O)O.ClCCl.O=C(OCc1ccccc1)c1cc(OCc2ccccc2)cc([N+](=O)[O-])c1.[Zn]
Answer: Nc1cc(OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1
Task: forward reaction prediction
molecule: CCOC1CNC1.CNC(=O)C(C)(C(=O)NOC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc(C=O)cc2)cc1.Cl
Answer: CCOC1CN(Cc2ccc(C#Cc3ccc(C(=O)N(C)C(C)(C(=O)NC)C(=O)NOC4CCCCO4)cc3)cc2)C1
Task: forward reaction prediction
molecule: Br.CCOC(=O)N1CCC(n2c(=O)c3cc([N+](=O)[O-])ccc3n(CC)c2=O)CC1.CCn1c(=O)n(C2CCNCC2)c(=O)c2cc([N+](=O)[O-])ccc21.COc1cc2nc(Cl)nc(Cl)c2cc1OC
Answer: CCn1c(=O)n(C2CCN(c3nc(Cl)nc4cc(OC)c(OC)cc34)CC2)c(=O)c2cc([N+](=O)[O-])ccc21
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)OC(=O)NCc1ccc(C2(O)CCCCC2)cc1.CC(C)(C)[O-].O.[K+]
Answer: NCc1ccc(C2(O)CCCCC2)cc1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N(CCc1ccc([N+](=O)[O-])cc1Cl)Cc1ccc(F)cc1.CO.[Cl-].[NH4+].[Zn]
Answer: CC(C)(C)OC(=O)N(CCc1ccc(N)cc1Cl)Cc1ccc(F)cc1
Task: forward reaction prediction
molecule: C1CCOC1.C[Si](C)(C)[N-][Si](C)(C)C.Cc1cccc(-c2c(Br)sc3nc(C)cc(N)c23)c1.O=S(=O)(Cl)c1cccc(Cl)c1.[Li+]
Answer: Cc1cccc(-c2c(Br)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)c1nc2cc(S(=O)(=O)N3CC(N=C=O)C3)ccc2n1CC1CCC(F)(F)CC1.NCCO
Answer: CC(C)(C)c1nc2cc(S(=O)(=O)N3CC(NC(=O)NCCO)C3)ccc2n1CC1CCC(F)(F)CC1
Task: forward reaction prediction
molecule: CC(=O)OC(C)=O.Cc1ccc(F)cc1N.Cc1ccccc1
Answer: CC(=O)Nc1cc(F)ccc1C
Task: forward reaction prediction
molecule: CO.NN.O=[N+]([O-])c1ccccc1-c1cnc[nH]1
Answer: Nc1ccccc1-c1cnc[nH]1
Task: forward reaction prediction
molecule: CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.CC(=O)OC(C)=O.CCOCC.Cl.c1ccncc1
Answer: CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)=O)CCC32)C1
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)OB(OC(C)C)OC(C)C.CN(C)c1cc2c(cc1Br)C(C)(C)CCC2(C)C.Cl.[Li]CCCC
Answer: CN(C)c1cc2c(cc1B(O)O)C(C)(C)CCC2(C)C
Task: forward reaction prediction
molecule: CCO.Cc1ccccc1.Cc1nn(-c2cc(CC(Cl)C(=O)O)c(Cl)cc2F)c(=O)n1C(F)F.O=S(=O)(O)O
Answer: CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
Task: forward reaction prediction
molecule: C1CCNC1.CC(=O)O[BH-](OC(C)=O)OC(C)=O.COc1cc(C=O)c(OC)cc1O.ClCCl.O.O=S(=O)([O-])O.[Na+].[Na+]
Answer: COc1cc(CN2CCCC2)c(OC)cc1O
Task: forward reaction prediction
molecule: CC#N.CC(C)n1cc(C(=O)C(=O)NC2CCNCC2)c2ccccc21.CCCCBr.Cl.O=C([O-])[O-].[K+].[K+]
Answer: CCCCN1CCC(NC(=O)C(=O)c2cn(C(C)C)c3ccccc23)CC1
Task: forward reaction prediction
molecule: CC(C)N=C=O.ClCCl.FC(F)(F)c1cccc(OC2CNC2)c1
Answer: CC(C)NC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1
Task: forward reaction prediction
molecule: CCN(CC)CC.Cc1ccc(S(=O)(=O)Cl)cc1.ClCCl.NC(=O)c1cc(CCO)ccc1OCc1ccccc1
Answer: Cc1ccc(S(=O)(=O)OCCc2ccc(OCc3ccccc3)c(C(N)=O)c2)cc1
Task: forward reaction prediction
molecule: CCO.O=[N+]([O-])c1cnc(-c2cnn3ccncc23)nc1NC1CCOCC1.[Pd]
Answer: Nc1cnc(-c2cnn3ccncc23)nc1NC1CCOCC1
Task: forward reaction prediction
molecule: CC(C)O.CCOC(=O)C1CCN(CCc2cccc(-c3cnc(-c4ccc(OC(C)C)c(C#N)c4)s3)c2CC)CC1.O.[Na+].[OH-]
Answer: CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1
Task: forward reaction prediction
molecule: CC(=O)OC(C)=O.CC1(O)CCCCC1.CCN(CC)CC
Answer: CC(=O)OC1(C)CCCCC1
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC1CCC(N)CC1
Answer: CC(C)(C)OC(=O)NC1CCC(N)CC1
Task: forward reaction prediction
molecule: C1CCOC1.CO.COCc1cc(C(=O)OC)ccc1-c1ccccc1F.O.O.[Li+].[OH-]
Answer: COCc1cc(C(=O)O)ccc1-c1ccccc1F
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.ClCCl.NC1CCc2cccc(N3CCNCC3)c2C1
Answer: CC(C)(C)OC(=O)N1CCN(c2cccc3c2CC(N)CC3)CC1
Task: forward reaction prediction
molecule: CO.COC(=O)c1snnc1C1CC1.[Na+].[OH-]
Answer: O=C(O)c1snnc1C1CC1
Task: forward reaction prediction
molecule: CC#N.CCOC(C)=O.COC(=O)c1c(CC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)c(=O)c2ccccc2n1CCCNC(=O)OCc1ccccc1.C[Si](C)(C)I
Answer: COC(=O)c1c(CC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)c(=O)c2ccccc2n1CCCN
Task: forward reaction prediction
molecule: CO.COC(=O)C(CC1CCC(=O)C1)c1ccc(S(C)(=O)=O)c(Cl)c1.[Na+].[OH-]
Answer: CS(=O)(=O)c1ccc(C(CC2CCC(=O)C2)C(=O)O)cc1Cl
Task: forward reaction prediction
molecule: CC1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ccccc4C#N)nc3)cc2)CCN1C(=O)OC(C)(C)C.ClCCl.O=C(O)C(F)(F)F
Answer: CC1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ccccc4C#N)nc3)cc2)CCN1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)c1.CCC(C)=O.ClCCCn1nnc2ccccc21.O=C([O-])[O-].[I-].[K+].[K+].[Na+]
Answer: CC(C)(C)OC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCN(CCCn4nnc5ccccc54)CC3)C2=O)c1
Task: forward reaction prediction
molecule: CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.CN1CCOCC1.F[B-](F)(F)F.N#CC1(c2ccc(CNCCc3cccc(C(F)(F)F)c3)cc2)CC1.O.O=C(O)c1c(F)c(Cl)cc2cc[nH]c12
Answer: N#CC1(c2ccc(CN(CCc3cccc(C(F)(F)F)c3)C(=O)c3c(F)c(Cl)cc4cc[nH]c34)cc2)CC1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1C2CCC1CC(Cc1ccc(Cl)c(Cl)c1)C2.ClCCl.O=C(O)C(F)(F)F
Answer: Clc1ccc(CC2CC3CCC(C2)N3)cc1Cl
Task: forward reaction prediction
molecule: C1CC2(CCN1)OCCO2.Cc1ccc(C)cc1.Clc1ccncc1
Answer: c1cc(N2CCC3(CC2)OCCO3)ccn1
Task: forward reaction prediction
molecule: CC#N.CCCCC1CCNCC1.CO.COC(=O)CCCBr.ClCCl.O=C([O-])[O-].[K+].[K+]
Answer: CCCCC1CCN(CCCC(=O)OC)CC1
Task: forward reaction prediction
molecule: CCN(CC)CC.CN(C)C=O.Cl.Cl.Cl.ClCCl.N=C=NC1CCCCC1.O.O=C(O)c1ccccc1.On1nnc2ccccc21.c1cc(OCCCN2CCCCC2)ccc1CN1CCNCC1
Answer: O=C(c1ccccc1)N1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
Task: forward reaction prediction
molecule: CC#N.COC(=O)CCCCBr.O=[N+]([O-])c1ccc2[nH]ccc2c1.[H-].[Na+]
Answer: COC(=O)CCCCn1ccc2cc([N+](=O)[O-])ccc21
Task: forward reaction prediction
molecule: CO.COC(=O)c1c(-c2ccccc2)noc1C.O.[Na+].[OH-]
Answer: Cc1onc(-c2ccccc2)c1C(=O)O
Task: forward reaction prediction
molecule: CI.CN(C)C=O.Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c[nH]c1=O.O.[H-].[Na+]
Answer: Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cn(C)c1=O
Task: forward reaction prediction
molecule: CC(C)(C)C(=O)Cl.CCCCCCN1CCc2c1cc(C)c(N)c2C.CCN(CC)CC.ClC(Cl)Cl.O
Answer: CCCCCCN1CCc2c1cc(C)c(NC(=O)C(C)(C)C)c2C
Task: forward reaction prediction
molecule: BrB(Br)Br.CO.COc1cccc2c(C(F)(F)F)cc(C)nc12.ClCCl.O=C([O-])O.[Na+]
Answer: Cc1cc(C(F)(F)F)c2cccc(O)c2n1
Task: forward reaction prediction
molecule: CCCCNC.CCN(CC)CC.CS(=O)(=O)OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2cccc(Br)c2)C3)cc1
Answer: CCCCN(C)CCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2cccc(Br)c2)C3)cc1
Task: forward reaction prediction
molecule: C(=NC1CCCCC1)=NC1CCCCC1.CC1=CCCC(C)(C)C1C(=O)CC(C)O.CN(C)c1cccc(C(=O)O)c1.CN(C)c1ccncc1.Cl.ClCCl
Answer: CC1=CCCC(C)(C)C1C(=O)CC(C)OC(=O)c1cccc(N(C)C)c1
Task: forward reaction prediction
molecule: C1COCCO1.CC(C)CN(CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)CCN1)S(C)(=O)=O.CCN(C(C)C)C(C)C.OC(c1cnc(Cl)nc1)(C(F)(F)F)C(F)(F)F
Answer: CC(C)CN(CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1)S(C)(=O)=O
Task: forward reaction prediction
molecule: CCOC(=O)C1c2c(Br)ccc(OCCN3CCCCC3)c2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.CO.[K+].[OH-]
Answer: O=C(O)C1c2c(Br)ccc(OCCN3CCCCC3)c2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1CCNCC1.CCCC[O-].CCCc1cccc(CCC)c1-n1cc[n+](-c2c(CCC)cccc2CCC)c1.Cc1ccccc1.Fc1cc(Br)ccc1C(F)(F)F.[Cl-].[Na+]
Answer: CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)c(F)c2)CC1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)NC(CCO)Cc1ccc(Cl)cc1.CS(=O)(=O)Cl.ClCCl
Answer: CC(C)(C)OC(=O)NC(CCOS(C)(=O)=O)Cc1ccc(Cl)cc1
Task: forward reaction prediction
molecule: CC1(c2ccc(C=O)cc2)CC1.Fc1ccc(CCNCc2ccc(C3CC3)cc2)cc1C(F)(F)F.NCCc1cccc(C(F)(F)F)c1.[BH4-].[Na+]
Answer: CC1(c2ccc(CNCCc3cccc(C(F)(F)F)c3)cc2)CC1
Task: forward reaction prediction
molecule: CO.C[Si](C)(C)C#CCCCCOC1CCCCO1.Cc1ccc(S(=O)(=O)[O-])cc1.c1cc[nH+]cc1
Answer: C[Si](C)(C)C#CCCCCO
Task: forward reaction prediction
molecule: COC(=O)c1ccc(C(=O)NN=C(C)c2csc(-c3ccc(Cl)c(Cl)c3)c2O)s1.[Na+].[OH-]
Answer: CC(=NNC(=O)c1ccc(C(=O)O)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
Task: forward reaction prediction
molecule: CC(C)=O.ClCCl.O=C(O)CCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)cc1F.O=C(OO)c1cccc(Cl)c1
Answer: O=C(O)CCS(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)cc1F
Task: forward reaction prediction
molecule: CCCCCC.Cc1oc(-c2ccccc2)nc1CCO.ClCCl.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1.O=Cc1cccc(O)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Answer: Cc1oc(-c2ccccc2)nc1CCOc1cccc(C=O)c1
Task: forward reaction prediction
molecule: CN(C)C=O.COC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)c1.O=C(CCCI)c1ccc(F)cc1.O=C([O-])[O-].[K+].[K+]
Answer: COC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)c1
Task: forward reaction prediction
molecule: CS(C)=O.Cc1cnc(N(CC(C)C)S(=O)(=O)c2ccc(F)cc2)c(C)c1.OCC1CCOCC1.[H-].[Na+]
Answer: Cc1cnc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)cc2)c(C)c1
Task: forward reaction prediction
molecule: C1CCOC1.CSc1nc2cc(F)c(C#N)cc2s1.O.[Al+3].[H-].[H-].[H-].[H-].[Li+].[Na+].[OH-]
Answer: CSc1nc2cc(F)c(CN)cc2s1
Task: forward reaction prediction
molecule: CCCC(N)CC(=O)OCC.CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.Cc1ccc([N+](=O)[O-])c(F)c1.Cl
Answer: CCCC(CC(=O)OCC)Nc1cc(C)ccc1[N+](=O)[O-]
Task: forward reaction prediction
molecule: CO.O.O=[N+]([O-])c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.[Cl-].[NH4+].[Na+].[Na+].[S-2]
Answer: Nc1cc([N+](=O)[O-])ccc1NCc1ccccc1
Task: forward reaction prediction
molecule: Br.CC(=O)O.COc1cccc(Cc2n[nH]c3c2c(=O)n(-c2ccccc2)c2ncccc32)c1.O
Answer: O=c1c2c(Cc3cccc(O)c3)n[nH]c2c2cccnc2n1-c1ccccc1
Task: forward reaction prediction
molecule: CCCc1nc(C)c(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1.CCOC(C)=O.CS(C)=O.O.O=C([O-])O.[Cl-].[NH3+]O.[Na+]
Answer: CCCc1nc(C)c(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(C(=O)O)cc3[N+](=O)[O-])o2)cc1.[Pd]
Answer: CC(C)(C)c1ccc(-c2nnc(-c3ccc(C(=O)O)cc3N)o2)cc1
Task: forward reaction prediction
molecule: CC=CCBr.CN(C)C=O.O=C([O-])[O-].Oc1ccc(Cl)cc1I.[K+].[K+]
Answer: CC=CCOc1ccc(Cl)cc1I
Task: forward reaction prediction
molecule: CCCN(C)C(=O)Nc1cc(C2=CCCC2)ccc1[N+](=O)[O-].CO.O=C[O-].[NH4+].[Zn]
Answer: CCCN(C)C(=O)Nc1cc(C2=CCCC2)ccc1N
Task: forward reaction prediction
molecule: CCOC(C)=O.CN1CCN(c2ccc(CO)c(NC3CCOCC3)c2)CC1.ClCCl.[Mn+4].[O-2].[O-2]
Answer: CN1CCN(c2ccc(C=O)c(NC3CCOCC3)c2)CC1
Task: forward reaction prediction
molecule: CCOC(=O)c1cn(N)c2nc(C)ccc2c1=O.O.[Na+].[OH-]
Answer: Cc1ccc2c(=O)c(C(=O)O)cn(N)c2n1
Task: forward reaction prediction
molecule: CO.COC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.[Na+].[OH-]
Answer: O=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Task: forward reaction prediction
molecule: C1CCOC1.COc1cc(CC(=O)OC(C)(C)C)ccc1N.O=C=Nc1c(Cl)cccc1Cl
Answer: COc1cc(CC(=O)OC(C)(C)C)ccc1NC(=O)Nc1c(Cl)cccc1Cl
Task: forward reaction prediction
molecule: C1CCOC1.CNC.COc1c(Cl)c(C)c(C(C)=O)c(OCCBr)c1OCCC(C)c1ccc(F)cc1
Answer: COc1c(Cl)c(C)c(C(C)=O)c(OCCN(C)C)c1OCCC(C)c1ccc(F)cc1
Task: forward reaction prediction
molecule: CC(=O)O.CC(C)=O.Cc1ccc2c(c1)c1c(n2CC(N)c2ccncc2)CCN(C)C1.ClCCl.[BH3-]C#N.[Na+]
Answer: Cc1ccc2c(c1)c1c(n2CC(NC(C)C)c2ccncc2)CCN(C)C1
Task: forward reaction prediction
molecule: CC#N.COc1cn(CC2CC2)nc(-c2ccnn2-c2ccccc2)c1=O.C[Si](C)(C)Cl.O.[I-].[Na+]
Answer: O=c1c(O)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
Task: forward reaction prediction
molecule: BrCC1CC1.CCO.O=C(O)Cc1cccc(O)c1.[K+].[OH-]
Answer: O=C(O)Cc1cccc(OCC2CC2)c1
Task: forward reaction prediction
molecule: BrCc1ccccc1.CN(C)C=O.O.O=C([O-])[O-].O=[N+]([O-])c1ccc(O)cc1F.[Na+].[Na+]
Answer: O=[N+]([O-])c1ccc(OCc2ccccc2)cc1F
Task: forward reaction prediction
molecule: C1CCOC1.CC(=O)O.O.c1ccc(CCOCCCCCCCCCOC2CCCCO2)cc1
Answer: OCCCCCCCCCOCCc1ccccc1
Task: forward reaction prediction
molecule: CCOC(C)=O.CCOc1ccc(Br)c(F)c1OCC.CN(C)C=O.N.N#C[Cu]
Answer: CCOc1ccc(C#N)c(F)c1OCC
Task: forward reaction prediction
molecule: CCN(CC)CC.COc1cccc(C2CCCC2O)c1.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl
Answer: COc1cccc(C2CCCC2=O)c1
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)c1cnc(C(=O)c2ccccc2)nc1.O.[Li+].[OH-]
Answer: O=C(O)c1cnc(C(=O)c2ccccc2)nc1
Task: forward reaction prediction
molecule: CC(=O)OC(C)=O.CCCCC(C)(C)C(=O)NCC1OC(C)(C)N(C(=O)OC(C)(C)C)C1CC(C(C)C)C(O)c1ccc2cnn(CCCOC)c2c1.[Cl-].[NH4+].c1ccncc1
Answer: CCCCC(C)(C)C(=O)NCC1OC(C)(C)N(C(=O)OC(C)(C)C)C1CC(C(C)C)C(OC(C)=O)c1ccc2cnn(CCCOC)c2c1
Task: forward reaction prediction
molecule: C1COCCO1.CC#N.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O.O=C(O)C1CCCNC1.[Na+].[OH-]
Answer: CC(C)(C)OC(=O)N1CCCC(C(=O)O)C1
Task: forward reaction prediction
molecule: CC(C)=O.CI.O=C([O-])O.Oc1cccc(O)c1O.[K+]
Answer: COc1c(O)cccc1O
Task: forward reaction prediction
molecule: CC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc2c1CNC2.CN(C)C=O.CN1CCOCC1.ClCCCl.NC(=O)CCC(=O)O.On1nnc2ccccc21
Answer: CC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc2c1CN(C(=O)CCC(N)=O)C2
Task: forward reaction prediction
molecule: C1COCCO1.COC(=O)C1CN(CCc2ccc(Cl)s2)CCC1CCC(O)c1ccnc2ccc(OC)cc12.[Na+].[OH-]
Answer: COc1ccc2nccc(C(O)CCC3CCN(CCc4ccc(Cl)s4)CC3C(=O)O)c2c1
Task: forward reaction prediction
molecule: CCO.Cl.NCCNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O.O.O=C([O-])O.O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1.[Na+].[Na+].[OH-]
Answer: O=[N+]([O-])c1ccc(NCCNc2ncnc3c2ncn3C2OC(COP(=O)(O)O)C(O)C2O)c([N+](=O)[O-])c1
Task: forward reaction prediction
molecule: CCN(CC)CC.COc1ccc2c(c1)CCC(CO)C2.Cc1ccc(S(=O)(=O)Cl)cc1.ClCCl
Answer: COc1ccc2c(c1)CCC(COS(=O)(=O)c1ccc(C)cc1)C2
Task: forward reaction prediction
molecule: BrB(Br)Br.C1=CCCCC1.COc1ccc(-c2nn(C(C)C)c3c(C(F)(F)F)cccc23)c(OC)c1
Answer: CC(C)n1nc(-c2ccc(O)cc2O)c2cccc(C(F)(F)F)c21
Task: forward reaction prediction
molecule: C1COCCO1.CCOC(=O)C1CCN(c2ccccn2)CC1.[Na+].[OH-]
Answer: O=C(O)C1CCN(c2ccccn2)CC1
Task: forward reaction prediction
molecule: CC1(C)CC(c2cccc(C(F)(F)F)c2)Nc2ccc(C(=O)O)cc21.CN(C)C=O.NS(=O)(=O)C1CC1.O.O=C(n1ccnc1)n1ccnc1.[H-].[Na+]
Answer: CC1(C)CC(c2cccc(C(F)(F)F)c2)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
Task: forward reaction prediction
molecule: Cc1cccc2nc(C(C)NC(=O)OCc3ccccc3)n(-c3ccccc3)c12.[Pd]
Answer: Cc1cccc2nc(C(C)N)n(-c3ccccc3)c12
Task: forward reaction prediction
molecule: CC(=O)OC(C)=O.CCN(CC)CC.ClCCl.Nc1cccc(S)c1
Answer: CC(=O)Nc1cccc(S)c1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)NC1CCCCC1C#N.CCO.[Ni]
Answer: CC(C)(C)OC(=O)NC1CCCCC1CN
Task: forward reaction prediction
molecule: CCO.NN.O.O=C1c2ccccc2C(=O)N1CCCCn1ccc(-c2cccnc2)n1
Answer: NCCCCn1ccc(-c2cccnc2)n1
Task: forward reaction prediction
molecule: C(=NC1CCCCC1)=NC1CCCCC1.CC(C)(C)OC(=O)C1C(CO)CSC2C(NC(=O)Cc3ccccc3)C(=O)N21.CS(C)=O.O=C(O)C(F)(F)F.c1ccccc1.c1ccncc1
Answer: CC(C)(C)OC(=O)C1C(C=O)CSC2C(NC(=O)Cc3ccccc3)C(=O)N21
Task: forward reaction prediction
molecule: C1CCOC1.CCN(C(C)C)C(C)C.COC(=O)Cl.COc1ccc(CN(c2ccccn2)c2cc(Nc3ccc(F)c(N)c3)nn3c(C#N)cnc23)cc1
Answer: COC(=O)Nc1cc(Nc2cc(N(Cc3ccc(OC)cc3)c3ccccn3)c3ncc(C#N)n3n2)ccc1F
Task: forward reaction prediction
molecule: C1CCOC1.CC(=O)[O-].CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCN(CC)CC.CCOC(C)=O.CC[SiH](CC)CC.Cc1c(C=NO)c2ccccc2n1-c1ccc(OCc2ccccc2)cc1.ClCCl.[Cl-].[F-].[NH4+].[Pd+2]
Answer: Cc1c(C=NO)c2ccccc2n1-c1ccc(O)cc1
Task: forward reaction prediction
molecule: C1CCNCC1.CCN(CC)CCCc1ccc2[nH]c(C=O)cc2c1.CCO.O=C1Cc2ccccc2N1
Answer: CCN(CC)CCCc1ccc2[nH]c(C=C3C(=O)Nc4ccccc43)cc2c1
Task: forward reaction prediction
molecule: CCO.CO.O=C([O-])O.O=C[O-].O=[N+]([O-])c1cc(Cl)cc2c1[nH]c1cncc(F)c12.[Cl-].[NH4+].[Na+].[Na+]
Answer: Nc1cc(Cl)cc2c1[nH]c1cncc(F)c12
Task: forward reaction prediction
molecule: C1CCOC1.CCN(c1cc(Cl)cc(C(=O)OC)c1OC)C1CCOCC1.Cl.[Na+].[OH-]
Answer: CCN(c1cc(Cl)cc(C(=O)O)c1OC)C1CCOCC1
Task: forward reaction prediction
molecule: CC1(C)CC2(CCC1=O)OCCO2.CCOC(C)=O.CO.O.[BH4-].[Na+]
Answer: CC1(C)CC2(CCC1O)OCCO2
Task: forward reaction prediction
molecule: Cc1noc(-c2ccc(Cl)cc2CO)n1.ClCCl.O=[Mn]=O
Answer: Cc1noc(-c2ccc(Cl)cc2C=O)n1
Task: forward reaction prediction
molecule: BrB(Br)Br.CO.COc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1.ClCCl
Answer: O=c1ccc(-c2ccc(O)cc2)cn1Cc1ccc(Cl)cc1F
Task: forward reaction prediction
molecule: CN(C)C=O.NCCN1CCOCC1.O.O=C(O)CCc1c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]c2c1CCCC2.O=C(n1ccnc1)n1ccnc1
Answer: O=C(CCc1c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]c2c1CCCC2)NCCN1CCOCC1