blc-org/A-secret-data-repo huggingface dataset:
Task: forward reaction prediction
molecule: C1CCNCC1.CCO.COc1cccc(-c2ccc3c(c2)NC(=O)C3)c1.O=Cc1[nH]c2c(c1CCC(=O)O)CCCC2
Answer: COc1cccc(-c2ccc3c(c2)NC(=O)C3=Cc2[nH]c3c(c2CCC(=O)O)CCCC3)c1
Task: forward reaction prediction
molecule: C1CCOC1.CCN(C(C)C)C(C)C.CCOC(C)(C)c1cc(NC(=O)Oc2ccccc2)n(-c2ccccc2)n1.COc1cc2ncnc(Oc3cccc(N)c3)c2cc1OC
Answer: CCOC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)n(-c2ccccc2)n1
Task: forward reaction prediction
molecule: CS(C)=O.FCCBr.N#Cc1ccc(O)c(Br)c1.O.O=C([O-])[O-].[I-].[K+].[K+].[K+]
Answer: N#Cc1ccc(OCCF)c(Br)c1
Task: forward reaction prediction
molecule: COc1ccc2c(c1)C(CCN)C(C)(C)CC2.Cl.O.O=C(OC(=O)C(F)(F)F)C(F)(F)F.c1ccncc1
Answer: COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)C(C)(C)CC2
Task: forward reaction prediction
molecule: C1CCNCC1.COCCOC.Cc1ccc(Cn2nc(-c3nc(-c4ccc(Br)cc4)co3)cc2C)cc1.Cl[Pd]Cl.O=P([O-])([O-])[O-].[K+].[K+].[K+].c1ccc(-c2ccccc2P(C2CCCCC2)C2CCCCC2)cc1
Answer: Cc1ccc(Cn2nc(-c3nc(-c4ccc(N5CCCCC5)cc4)co3)cc2C)cc1
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(C)=O.CO.COC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4ccc(C(F)(F)F)cn4)cc3)c(C#N)cc21.Cl.[Na+].[OH-]
Answer: N#Cc1cc2c(cc1Oc1ccc(C(=O)Nc3ccc(C(F)(F)F)cn3)cc1)OCCC2C(=O)O
Task: forward reaction prediction
molecule: Br.BrBr.CC(=O)c1[nH]c(C)nc1C
Answer: Cc1nc(C)c(C(=O)CBr)[nH]1
Task: forward reaction prediction
molecule: NC1CCCCC1.O=C(O)CCC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1
Answer: O=C(O)CCC(O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1
Task: forward reaction prediction
molecule: C1CCOC1.CCN(CC)CC.CN.CN(C)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(=O)O)cc1.CN(C)C=O
Answer: CNC(=O)c1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C)C)cc1
Task: forward reaction prediction
molecule: Cl.Cn1nc(OCc2c(-c3ccc(Cl)cc3)noc2CO)cc1C(=O)O.FC1(F)CCNCC1
Answer: Cn1nc(OCc2c(-c3ccc(Cl)cc3)noc2CO)cc1C(=O)N1CCC(F)(F)CC1
Task: forward reaction prediction
molecule: CC(C)(C)[Si](C)(C)Cl.COC(=O)C1C(O)CCN1C(=O)OC(C)(C)C.ClCCl.c1c[nH]cn1
Answer: COC(=O)C1C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C
Task: forward reaction prediction
molecule: CN(C)C=O.ClCc1ccccc1.N#Cc1ccc2[nH]ccc2c1.O.[H-].[Na+]
Answer: N#Cc1ccc2c(ccn2Cc2ccccc2)c1
Task: forward reaction prediction
molecule: CO.COc1cnc(COC(C)=O)cc1C.[Na+].[OH-]
Answer: COc1cnc(CO)cc1C
Task: forward reaction prediction
molecule: CCN(CC)CC.COc1cc2ncnc(Oc3ccc(N)c(Cl)c3)c2cc1OC.Cc1cc(Cl)ccc1SCCCO.Cc1ccccc1.ClCCl.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
Answer: COc1cc2ncnc(Oc3ccc(NC(=O)OCCCSc4ccc(Cl)cc4C)c(Cl)c3)c2cc1OC
Task: forward reaction prediction
molecule: BrBr.CC(=O)O.COc1ccc(Cc2ccc(NS(C)(=O)=O)cc2)cc1.O=S([O-])O.[Na+]
Answer: COc1ccc(Cc2ccc(NS(C)(=O)=O)cc2)cc1Br
Task: forward reaction prediction
molecule: CCC(=O)Cc1ccc(F)c([N+](=O)[O-])c1.CCOC(C)=O.[Pd]
Answer: CCC(=O)Cc1ccc(F)c(N)c1
Task: forward reaction prediction
molecule: CC#N.CCN(CC)CC.ClC(Cl)Cl.Clc1cccc(N2CCNCC2)c1Cl.O=C1CCc2ccc(OCCCCBr)cc2N1.[I-].[Na+]
Answer: O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)c1cc(Oc2ccc3c(c2)OCN(C)C3=O)cc(OC2CCOC2)c1.O.O.[Li+].[OH-]
Answer: CN1COc2cc(Oc3cc(OC4CCOC4)cc(C(=O)O)c3)ccc2C1=O
Task: forward reaction prediction
molecule: CCN(CC)CC.ClCCl.NC1CCC(F)(F)CC1.O=C(Cl)CCCCl
Answer: O=C(CCCCl)NC1CCC(F)(F)CC1
Task: forward reaction prediction
molecule: C1CCOC1.CCn1c2ccc(F)cc2c2c(CC(=O)O)nn(-c3ccccc3)c(=O)c21.CNC.O=C(n1ccnc1)n1ccnc1
Answer: CCn1c2ccc(F)cc2c2c(CC(=O)N(C)C)nn(-c3ccccc3)c(=O)c21
Task: forward reaction prediction
molecule: C=CCNc1nc(Cl)nc2ccc([N+](=O)[O-])cc12.CC#N.CCCOCCN.CCN(CC)CC.Cl.O
Answer: C=CCNc1nc(NCCOCCC)nc2ccc([N+](=O)[O-])cc12
Task: forward reaction prediction
molecule: CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cc1ncc(-c2cccc(N)c2)n1C.Cl.ClCCl.O=C(O)c1cccc(-c2ccc(F)cc2)c1
Answer: Cc1ncc(-c2cccc(NC(=O)c3cccc(-c4ccc(F)cc4)c3)c2)n1C
Task: forward reaction prediction
molecule: CC(C)(C)N.CCN(CC)CC.ClCCl.O=C(Cl)c1ccc(F)cc1F.O=C([O-])O.[Na+]
Answer: CC(C)(C)NC(=O)c1ccc(F)cc1F
Task: forward reaction prediction
molecule: CC(=O)O.CC=O.Cl.ClCCl.Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CNCCC2.O=C([O-])O.[Na+]
Answer: CCN1CCCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1
Task: forward reaction prediction
molecule: CC(=O)OC(C)=O.COC(=O)COc1ccc(CO)cc1.c1ccncc1
Answer: COC(=O)COc1ccc(COC(C)=O)cc1
Task: forward reaction prediction
molecule: BrCCCCCCCCCCCBr.CCC(C)=O.O=C([O-])[O-].Oc1ccc(C2CCC(O)CC2)cc1.[K+].[K+]
Answer: OC1CCC(c2ccc(OCCCCCCCCCCCBr)cc2)CC1
Task: forward reaction prediction
molecule: CO.NC1CCCC1.O=Cc1cccc(OCC2CO2)c1.[BH4-].[Na+]
Answer: c1cc(CNC2CCCC2)cc(OCC2CO2)c1
Task: forward reaction prediction
molecule: CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.COc1ccc(Br)c(C(=O)N2CCN(C(=O)CN)CC2)c1.O.O=C(O)C(F)(F)F.O=C(O)c1ccc(Nc2ccccc2)cc1.On1nnc2ccccc21
Answer: COc1ccc(Br)c(C(=O)N2CCN(C(=O)CNC(=O)c3ccc(Nc4ccccc4)cc3)CC2)c1
Task: forward reaction prediction
molecule: C.CC(C)(C)OC(=O)N(CCCOc1ccc(C#N)cc1)C1CCN(Cc2ccccc2)CC1.CO.[Pd]
Answer: CC(C)(C)OC(=O)N(CCCOc1ccc(C#N)cc1)C1CCNCC1
Task: forward reaction prediction
molecule: CC(C)N.CCN(C(C)C)C(C)C.Cc1nc(Cl)nc(Cl)c1[N+](=O)[O-].ClCCl
Answer: Cc1nc(Cl)nc(NC(C)C)c1[N+](=O)[O-]
Task: forward reaction prediction
molecule: C1CCOC1.CCO.CCOC(=O)CNCC(=O)c1ccc2cc(C(CC)(CC)c3ccc(OCC(=O)C(C)(C)C)c(C)c3)ccc2c1.Cl.[Na+].[OH-]
Answer: CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc2cc(C(=O)CNCC(=O)O)ccc2c1
Task: forward reaction prediction
molecule: CC(=O)Nc1cc(Oc2ccccc2)ccc1C(=O)O.CC(=O)O.CCOC(C)=O.NN.O.[Cl-].[Na+]
Answer: Nc1cc(Oc2ccccc2)ccc1C(=O)O
Task: forward reaction prediction
molecule: C1COCCO1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCCC.CO.ClCCl.Oc1cccc2c1CCNC2.[Na+].[OH-]
Answer: CC(C)(C)OC(=O)N1CCc2c(O)cccc2C1
Task: forward reaction prediction
molecule: CS(=O)(=O)c1ccc(C(CC2CCCCC2)C(=O)O)cc1C(F)(F)F.ClCCl.Nc1nccs1.O=C1CCC(=O)N1Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Answer: CS(=O)(=O)c1ccc(C(CC2CCCCC2)C(=O)Nc2nccs2)cc1C(F)(F)F
Task: forward reaction prediction
molecule: CCCNCCC.CCN(CC)CC.CCN=C=NCCCN(C)C.Cl.ClCCl.O=C(O)c1ccnc(Cl)c1.On1nnc2ccccc21
Answer: CCCN(CCC)C(=O)c1ccnc(Cl)c1
Task: forward reaction prediction
molecule: CC(C)CCCN.CO.COc1cc(C=O)ccc1Oc1ccc(C(N)=O)cn1.[BH4-].[Na+]
Answer: COc1cc(CNCCCC(C)C)ccc1Oc1ccc(C(N)=O)cn1
Task: forward reaction prediction
molecule: C1CCOC1.CCO.CCOC(=O)c1ccc(-c2ccc(CC(O)CO)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1.Cl.[Na+].[OH-]
Answer: CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3CC(O)CO)ccc21
Task: forward reaction prediction
molecule: CCO.CCOC(=O)CCC#Cc1ccccn1.Cl.[Na+].[OH-]
Answer: O=C(O)CCC#Cc1ccccn1
Task: forward reaction prediction
molecule: C1COCCO1.COC(=O)C=Cc1ccc(C(F)(F)Oc2ccc(OCCCC(F)(F)F)cc2)cc1.Cl.O.[Na+].[OH-]
Answer: O=C(O)C=Cc1ccc(C(F)(F)Oc2ccc(OCCCC(F)(F)F)cc2)cc1
Task: forward reaction prediction
molecule: COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4ccc(C(=O)OC(C)(C)C)cc4)C3)nc3scnc23)cc1OC.ClCCl.O=C(O)C(F)(F)F
Answer: COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4ccc(C(=O)O)cc4)C3)nc3scnc23)cc1OC
Task: forward reaction prediction
molecule: C1CCOC1.CO.COC(=O)c1ccc(OCc2c(-c3ccc(F)cc3)noc2C)nc1.Cl.O.O.[Li+].[OH-]
Answer: Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)O)cn1
Task: forward reaction prediction
molecule: CC#N.ClCCCBr.O=C([O-])[O-].O=Cc1ccc(O)cc1Cl.[K+].[K+]
Answer: O=Cc1ccc(OCCCCl)cc1Cl
Task: forward reaction prediction
molecule: CN1CCCC1=O.COc1cc(Nc2nc(C)cc(Cl)n2)ccc1-n1cnc(C)c1.Oc1cc(F)c(F)c(F)c1.[H-].[Na+].[Na+].[OH-]
Answer: COc1cc(Nc2nc(C)cc(Oc3cc(F)c(F)c(F)c3)n2)ccc1-n1cnc(C)c1
Task: forward reaction prediction
molecule: Cc1cc(-c2cccc([N+](=O)[O-])c2)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12.[Pd]
Answer: Cc1cc(-c2cccc(N)c2)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
Task: forward reaction prediction
molecule: CC(C)CC1(C(CN=[N+]=[N-])C(=O)OC(C)(C)C)CCN(CCc2ccccc2)C1=O.CCO.[Pd]
Answer: CC(C)CC1(C(CN)C(=O)OC(C)(C)C)CCN(CCc2ccccc2)C1=O
Task: forward reaction prediction
molecule: CCOC(=O)C1=Cc2cc(Cl)c(F)cc2OC1C(F)(F)F.COc1ccc(O)cc1.CS(C)=O.O.O=C([O-])[O-].[K+].[K+]
Answer: CCOC(=O)C1=Cc2cc(Cl)c(Oc3ccc(OC)cc3)cc2OC1C(F)(F)F
Task: forward reaction prediction
molecule: CO.COC(=O)c1ccc(Cl)c(SC)c1OC.O.[Li+].[OH-]
Answer: COc1c(C(=O)O)ccc(Cl)c1SC
Task: forward reaction prediction
molecule: CC1(C)Cc2cc(C#N)ccc2NC1c1cccc([N+](=O)[O-])c1.CCO.Cl.[Fe]
Answer: CC1(C)Cc2cc(C#N)ccc2NC1c1cccc(N)c1
Task: forward reaction prediction
molecule: CCN(C(C)C)C(C)C.CO.Cl.ClCCl.NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(Cl)c1ccc(F)cc1
Answer: O=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc(F)cc4)c3C2=O)C(=O)N1
Task: forward reaction prediction
molecule: CCO.COC(=O)c1cccc2c1SCC=C2.[Na+].[OH-]
Answer: O=C(O)c1cccc2c1SCC=C2
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)c1cc(Cl)c([N+](=O)[O-])cc1N.Cl.O.[Li+].[OH-]
Answer: Nc1cc([N+](=O)[O-])c(Cl)cc1C(=O)O
Task: forward reaction prediction
molecule: CN(C)C=O.CSc1nccc(Cl)n1.O=[N+]([O-])c1ccc(O)cc1Cl.[H-].[Na+]
Answer: CSc1nccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1
Task: forward reaction prediction
molecule: CO.ClCCl.ClCCl.NCCCCCCCN.O=C(Cl)OCc1ccccc1
Answer: NCCCCCCCNC(=O)OCc1ccccc1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)NCCCCN.CCN(CC)CC.CN(C)C=O.Cc1nc(Cl)c([N+](=O)[O-])c(Cl)c1C
Answer: Cc1nc(Cl)c([N+](=O)[O-])c(NCCCCNC(=O)OC(C)(C)C)c1C
Task: forward reaction prediction
molecule: BrCc1ccccc1.C1CCOC1.CC(C)(C)[O-].COC1(OC)CC(CO)C1.[K+]
Answer: COC1(OC)CC(COCc2ccccc2)C1
Task: forward reaction prediction
molecule: CN(C)C=O.COCCl.Cc1ccc(C(=O)NC(CO)CC(C)C)cc1C.[Na+].[OH-]
Answer: COCOCC(CC(C)C)NC(=O)c1ccc(C)c(C)c1
Task: forward reaction prediction
molecule: COC(=O)c1ccc(N)nc1.COc1cccc2c1CC1=C(O2)C(=O)N(C(CC2CCCCC2)C(=O)O)C1.ClCCl.O.On1nnc2ccccc21
Answer: COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)N2CC3=C(Oc4cccc(OC)c4C3)C2=O)nc1
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(=O)CCC1(C)CC(=O)c2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc2O1.CO.O.O.[Li+].[OH-]
Answer: CC1(CCC(=O)O)CC(=O)c2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc2O1
Task: forward reaction prediction
molecule: CO.COC(=O)c1[nH]ccc1Cl.O.O.[Li]O
Answer: O=C(O)c1[nH]ccc1Cl
Task: forward reaction prediction
molecule: CCO.CCOCc1nc2cnc3ccccc3c2n1CC1(NC(=O)OC(C)(C)C)CCCCC1.Cl
Answer: CCOCc1nc2cnc3ccccc3c2n1CC1(N)CCCCC1
Task: forward reaction prediction
molecule: CC#N.CS(=O)(=O)Cl.Cc1cccc([N+](=O)[O-])c1N.Cc1cccnc1.O=C(O)c1cc(Br)nn1-c1ncccc1Cl
Answer: Cc1cccc([N+](=O)[O-])c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
Task: forward reaction prediction
molecule: Br.COc1cc(Cl)c(Cl)c2c1NC(=O)CC2
Answer: O=C1CCc2c(Cl)c(Cl)cc(O)c2N1
Task: forward reaction prediction
molecule: C#CCCCCCc1ccccc1.C1CCOC1.CCN(CC)CC.Cl[Pd]Cl.O=Cc1cccc(Br)n1.[Cu]I.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Answer: O=Cc1cccc(C#CCCCCCc2ccccc2)n1
Task: forward reaction prediction
molecule: CCO.Cn1nc([N+](=O)[O-])cc1CN1CC(F)(F)C1
Answer: Cn1nc(N)cc1CN1CC(F)(F)C1
Task: forward reaction prediction
molecule: CC(N)CCCc1cccnc1.CCN(CC)CC.CN(C)C=O.Cc1ccc(-c2ccc(C(=O)O)cc2)cc1C.[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1
Answer: Cc1ccc(-c2ccc(C(=O)NC(C)CCCc3cccnc3)cc2)cc1C
Task: forward reaction prediction
molecule: CCO.COc1cc([N+](=O)[O-])ccc1-n1cnc(C)c1.[Pd]
Answer: COc1cc(N)ccc1-n1cnc(C)c1
Task: forward reaction prediction
molecule: CCN(CC)CC.CCNCC.O.O=C(O)c1cc(S(=O)(=O)Cl)cc2c1OCCO2
Answer: CCN(CC)S(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2
Task: forward reaction prediction
molecule: Cc1ccccc1N1CCc2c(Cl)nc3c(OCC(F)(F)F)cccc3c21.NCCCCO.OCCOCCO
Answer: Cc1ccccc1N1CCc2c(NCCCCO)nc3c(OCC(F)(F)F)cccc3c21
Task: forward reaction prediction
molecule: C=C1COc2c(F)c(F)cc3c(=O)c(C(=O)OCC)cn1c23.CCO.[K+].[OH-]
Answer: C=C1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23
Task: forward reaction prediction
molecule: CC(=O)O[BH-](OC(C)=O)OC(C)=O.Cc1ccc(-c2ccc3c(c2)C=C(C(=O)NC2CCNCC2)CCO3)cc1.ClCCCl.O=CCC1CCCCC1.[Na+]
Answer: Cc1ccc(-c2ccc3c(c2)C=C(C(=O)NC2CCN(CCC4CCCCC4)CC2)CCO3)cc1
Task: forward reaction prediction
molecule: C1CCOC1.COc1ccc2c(c1)C(=O)NCCS2.O=S(=O)([O-])[O-].[Al+3].[H-].[H-].[H-].[H-].[Li+].[Na+].[Na+]
Answer: COc1ccc2c(c1)CNCCS2
Task: forward reaction prediction
molecule: CO.COC(=O)c1ncc2cc(Oc3ccccc3)ccc2c1O.C[O-].NCC(O)C(=O)O.[Na+]
Answer: O=C(NCC(O)C(=O)O)c1ncc2cc(Oc3ccccc3)ccc2c1O
Task: forward reaction prediction
molecule: CC(=O)Cl.CCN(CC)CC.CN(C)c1ccncc1.ClCCl.NCCOc1cc2ccn(S(=O)(=O)c3ccccc3)c2cc1F
Answer: CC(=O)NCCOc1cc2ccn(S(=O)(=O)c3ccccc3)c2cc1F
Task: forward reaction prediction
molecule: CC(=O)N1Cc2nc(Cl)nc(N3CCOCC3C)c2C1.CCNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.CCO.COCCOC.ClCCl.Cl[Pd]Cl.O.O=C([O-])[O-].[Fe+2].[Na+].[Na+].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1
Answer: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CN(C(C)=O)C3)c(F)c1
Task: forward reaction prediction
molecule: CCCCCCN1CCC(C)(c2cccc(C=O)c2)C(C)C1.CCO.Cl.NO.c1ccncc1
Answer: CCCCCCN1CCC(C)(c2cccc(C=NO)c2)C(C)C1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)NC1CCCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)nc34)cn2)C1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
Answer: NC1CCCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)nc34)cn2)C1
Task: forward reaction prediction
molecule: CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1.CCCCCCCCCC(=O)Cl.Cl.c1ccncc1
Answer: CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)c1ccc(-c2ccccc2F)nc1.Cc1ccccc1.ClCCl.O=C(O)C(F)(F)F
Answer: O=C(O)c1ccc(-c2ccccc2F)nc1
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)OB(OC(C)C)OC(C)C.CCCCCC.CCCc1cc(C(O)(CC)CC)ccc1Br.[Li]CCCC
Answer: CCCc1cc(C(O)(CC)CC)ccc1B(O)O
Task: forward reaction prediction
molecule: CC(=O)Nc1cc(O)c(C(C)=O)cc1C(C)=O.CCI.CCO.CN1CCCC1=O.Cl.[H-].[Na+]
Answer: CCNc1cc(O)c(C(C)=O)cc1C(C)=O
Task: forward reaction prediction
molecule: CCN(C(C)C)C(C)C.COC(=O)CC1(CN)CCCCC1.Cl.ClCCl.O=C(Cl)c1ccccc1[N+](=O)[O-]
Answer: COC(=O)CC1(CNC(=O)c2ccccc2[N+](=O)[O-])CCCCC1
Task: forward reaction prediction
molecule: CO.COC(=O)COc1ccc(C=O)cc1OC.Cl.[B-].[Na+]
Answer: COC(=O)COc1ccc(CO)cc1OC
Task: forward reaction prediction
molecule: N.[N-]=[N+]=NCC(O)c1cc(S(N)(=O)=O)ccc1Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccncc1
Answer: NCC(O)c1cc(S(N)(=O)=O)ccc1Cl
Task: forward reaction prediction
molecule: BrCc1ccccc1.CC(C)(CCO)C(=O)O.CN(C)C=O.[K]
Answer: CC(C)(CCO)C(=O)OCc1ccccc1
Task: forward reaction prediction
molecule: CCOCC.Cc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.[Cl-].[Cl-].[Cl-].[Ti+3]
Answer: Cc1ccccc1N1CCN(Cc2ccc(N)cc2)CC1
Task: forward reaction prediction
molecule: BrB(Br)Br.COc1cccc(-c2ccc3sc(COc4ccc(F)c(C(N)=O)c4F)nc3c2)c1.ClCCl.O
Answer: NC(=O)c1c(F)ccc(OCc2nc3cc(-c4cccc(O)c4)ccc3s2)c1F
Task: forward reaction prediction
molecule: CC(=O)NCCN.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.O=C(O)c1ccc(-c2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)s1.On1nnc2ccccc21
Answer: CC(=O)NCCNC(=O)c1ccc(-c2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)s1
Task: forward reaction prediction
molecule: Cc1ccccc1.OCC#Cc1ccc(F)c(Cl)c1.[Cl-].[Rh].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Answer: OCCCc1ccc(F)c(Cl)c1
Task: forward reaction prediction
molecule: B.C=O.CO.Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(C3CCCN3)nc12.Cc1ccccn1.Cl.Cl
Answer: Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(C3CCCN3C)nc12
Task: forward reaction prediction
molecule: CCO.CCOC(C)=O.O.O=[N+]([O-])c1cccc2cnccc12.[Cl-].[Fe].[NH4+]
Answer: Nc1cccc2cnccc12
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)C=Cc1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1.ClCCl.O.O=C(O)C(F)(F)F
Answer: O=C(O)C=Cc1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
Task: forward reaction prediction
molecule: CO.COc1c(C=O)cccc1Sc1ccccc1Cl.[BH4-].[Na+]
Answer: COc1c(CO)cccc1Sc1ccccc1Cl
Task: forward reaction prediction
molecule: C1CCOC1.CO.COC(=O)Cc1ccccc1OCc1coc(CCc2nc(-c3ccccc3)oc2C)n1.Cl.O.[Na+].[OH-]
Answer: Cc1oc(-c2ccccc2)nc1CCc1nc(COc2ccccc2CC(=O)O)co1
Task: forward reaction prediction
molecule: CCCC[N+](CCCC)(CCCC)CCCC.CN(C)C=O.ClCCCN1CCOCC1.O.O=S(=O)(O)c1ccc2cccc(O)c2c1.[I-].[I-].[K+].[Na+].[OH-]
Answer: O=S(=O)(O)c1ccc2cccc(OCCCN3CCOCC3)c2c1
Task: forward reaction prediction
molecule: CCN(CC)CC.CCOC(=O)Cc1cc(Cl)c(N)cc1F.CN(C)C=O.COc1ccc(Cn2nc(C(=O)O)c3ccccc32)cc1.ClCCl.O.O=C(Cl)C(=O)Cl
Answer: CCOC(=O)Cc1cc(Cl)c(NC(=O)c2nn(Cc3ccc(OC)cc3)c3ccccc23)cc1F
Task: forward reaction prediction
molecule: C1CCC2CCCNN=C2C1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)=CCn1c(Cl)nc2c1c(=O)n(COC(=O)C(C)(C)C)c(=O)n2COC(=O)C(C)(C)C.CN1CCCC1=O
Answer: CC(C)=CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c1c(=O)n(COC(=O)C(C)(C)C)c(=O)n2COC(=O)C(C)(C)C
Task: forward reaction prediction
molecule: CCC(C)=O.CCCc1cc2cc(O)c(Cl)c(Cl)c2s1.CCOC(=O)CBr.CN(C)C=O.O=C([O-])[O-].[K+].[K+]
Answer: CCCc1cc2cc(OCC(=O)OCC)c(Cl)c(Cl)c2s1
Task: forward reaction prediction
molecule: CN(C)C=O.CN(C)CCc1c[nH]c2ccc(I)cc12.ClCc1ccccc1.[H-].[Na+]
Answer: CN(C)CCc1cn(Cc2ccccc2)c2ccc(I)cc12
Task: forward reaction prediction
molecule: CCN(CC)CC.CS(=O)(=O)Cl.ClCCl.OCCc1ccc2nsnc2c1
Answer: CS(=O)(=O)OCCc1ccc2nsnc2c1
Task: forward reaction prediction
molecule: CC(=O)Cl.CCN1CCOCC1.CCOC(OCC)C(CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(N)cc1OCc1ccccc1.ClCCl
Answer: CCOC(OCC)C(CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(NC(C)=O)cc1OCc1ccccc1
Task: forward reaction prediction
molecule: CC(C)c1ccc(CCNS(=O)(=O)c2cc(C#N)ccc2O)c(OCc2ccccc2)c1.CCO.[Pd]
Answer: CC(C)c1ccc(CCNS(=O)(=O)c2cc(C#N)ccc2O)c(O)c1
Task: forward reaction prediction
molecule: CO.Cl.O.O=C(O)c1cc([N+](=O)[O-])ccc1Cl.O=Cc1cc([N+](=O)[O-])ccc1Cl.[BH4-].[Na+]
Answer: O=[N+]([O-])c1ccc(Cl)c(CO)c1
Task: forward reaction prediction
molecule: CCOC(C)=O.CCc1c(C2CCNCC2)c2ccc(F)cc2n1-c1ccccc1.CN(C)C=O.Fc1ccc(SCCCBr)cc1.O.O=C([O-])[O-].[I-].[K+].[K+].[K+]
Answer: CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccccc1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)NC1CCC(C(=O)O)CC1.CI.CN(C)C=O.O=C([O-])[O-].[K+].[K+]
Answer: COC(=O)C1CCC(NC(=O)OC(C)(C)C)CC1
Task: forward reaction prediction
molecule: BrC(Br)(Br)Br.ClCCl.O=[N+]([O-])c1ccc(-n2cccc2)c(CO)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Answer: O=[N+]([O-])c1ccc(-n2cccc2)c(CBr)c1
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1.Cl.O.O.[Li]O
Answer: O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1
Task: forward reaction prediction
molecule: C1CCOC1.CCO.CCOC(=O)CCc1cn(Cc2ccc(OCc3csc(-c4cccnc4)n3)cc2)cc1-c1ccccc1.Cl.[Na+].[OH-]
Answer: O=C(O)CCc1cn(Cc2ccc(OCc3csc(-c4cccnc4)n3)cc2)cc1-c1ccccc1
Task: forward reaction prediction
molecule: CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(C)(O)CNC1=NC(=O)SC1=CC1CCNCC1.CCN(CC)CC.CN(C)C=O.Cl.Cl.O=C([O-])O.O=Cc1ccc(C(F)(F)F)cc1Cl.[Na+].[Na+]
Answer: CC(C)(O)CNC1=NC(=O)SC1=CC1CCN(Cc2ccc(C(F)(F)F)cc2Cl)CC1
Task: forward reaction prediction
molecule: C1CCOC1.CC(=O)O.CO.ClCCl.O=C1CCCN1c1ccc(OCc2ccccc2)cc1.[Pd]
Answer: O=C1CCCN1c1ccc(O)cc1
Task: forward reaction prediction
molecule: CC(=O)OC(C)=O.CCN(CC)CC.ClCCl.Cn1cc(Nc2ncc(Cl)c(NC3CCC4(CCNCC4)CC3)n2)cn1
Answer: CC(=O)N1CCC2(CCC(Nc3nc(Nc4cnn(C)c4)ncc3Cl)CC2)CC1
Task: forward reaction prediction
molecule: CCO.COC(=O)c1cccc([N+](=O)[O-])c1Br.O.[Cl-].[Fe].[NH4+]
Answer: COC(=O)c1cccc(N)c1Br
Task: forward reaction prediction
molecule: Cc1ccc(S(=O)(=O)Cl)cc1.Cl.OC1CCOCC1.c1ccncc1
Answer: Cc1ccc(S(=O)(=O)OC2CCOCC2)cc1
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)C(Nc1ccccc1)c1cccc(F)c1.O.O.[Li+].[OH-]
Answer: O=C(O)C(Nc1ccccc1)c1cccc(F)c1
Task: forward reaction prediction
molecule: CC(C)c1nnc2ccc(-c3cn(C4CCNCC4)nc3-c3ccc(F)cc3F)nn12.CN(C)C=O.COCCBr.O=C([O-])[O-].[K+].[K+]
Answer: COCCN1CCC(n2cc(-c3ccc4nnc(C(C)C)n4n3)c(-c3ccc(F)cc3F)n2)CC1
Task: forward reaction prediction
molecule: CO.COC(=O)c1ccc2nc(-c3ccc(NC(C)=O)cc3)c(N(C)C(C)C)nc2c1.O.[Na+].[OH-]
Answer: CC(=O)Nc1ccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)cc1
Task: forward reaction prediction
molecule: CCO.COC(=O)C1CC=C(c2c(-c3ccccc3)n(C)c3ccccc23)CC1.[K+].[OH-]
Answer: Cn1c(-c2ccccc2)c(C2=CCC(C(=O)O)CC2)c2ccccc21
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)OC(=O)NCCCCCCCCCCC(=O)O.CN(C)CCCN.ClCCl.O=C(n1ccnc1)n1ccnc1
Answer: CN(C)CCCNC(=O)CCCCCCCCCCNC(=O)OC(C)(C)C
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)c1c(C)n(-c2ccccc2)c(=O)c2c([N+](=O)[O-])cccc12.Cl.[Zn]
Answer: COC(=O)c1c(C)n(-c2ccccc2)c(=O)c2c(N)cccc12
Task: forward reaction prediction
molecule: CCOC(C)=O.COc1cc([N+](=O)[O-])ccc1OCC(C)(C)N1CCCC1.[Pd]
Answer: COc1cc(N)ccc1OCC(C)(C)N1CCCC1
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)c1nn(C)c2cc(C(F)(F)F)ccc12.Cl.[Na+].[OH-]
Answer: Cn1nc(C(=O)O)c2ccc(C(F)(F)F)cc21
Task: forward reaction prediction
molecule: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(SCc4nccn4CCCC)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)Cc4nccn4CCCC)cc2)CCN3CC(C)C)cc1
Task: forward reaction prediction
molecule: C1CCOC1.CO.NN.O.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)c(Cl)s1
Answer: NCc1cc(Cl)c(Cl)s1
Task: forward reaction prediction
molecule: CO.COc1nc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccc1Br.C[Si](C)(C)C=[N+]=[N-].Cc1ccccc1
Answer: COC(=O)c1cccc(OCc2nc3ccc(Oc4ccc(Br)c(OC)n4)cc3n2C)c1
Task: forward reaction prediction
molecule: CCCN(CCC)CCCC1CCN(CCN)CC1.CCOC(C)=O.O=C1Nc2cccnc2N(C(=O)Cl)c2ccccc21
Answer: CCCN(CCC)CCCC1CCN(CCNC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
Task: forward reaction prediction
molecule: C1CCOC1.CC(=O)Cl.CC1(C)CN(C2CCN(CCc3ccc(F)cc3)CC2)c2cc(CN)ccc21.CCN(CC)CC.O.[Na+].[OH-]
Answer: CC(=O)NCc1ccc2c(c1)N(C1CCN(CCc3ccc(F)cc3)CC1)CC2(C)C
Task: forward reaction prediction
molecule: CC#N.CCN(CC)CC.COc1c(Cl)ccc(B(O)O)c1F.Cl.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=C(O)c1cc(Cl)c(Cl)c(Cl)n1
Answer: COc1c(Cl)ccc(-c2nc(C(=O)O)cc(Cl)c2Cl)c1F
Task: forward reaction prediction
molecule: CCN(CC)CC.CCOC(=O)CN1CCNCC1.CN(C)c1ccncc1.COc1cc(CCC(=O)O)cc(OC)c1OC.ClCCl.N#N
Answer: CCOC(=O)CN1CCN(C(=O)CCc2cc(OC)c(OC)c(OC)c2)CC1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1CCC(Cc2cccc(-c3cccc(CN)c3)c2)CC1.CCOCC.Cl.[Al+3].[H-].[H-].[H-].[H-].[Li+]
Answer: CN1CCC(Cc2cccc(-c3cccc(CN)c3)c2)CC1
Task: forward reaction prediction
molecule: C1CCOC1.COCc1nc2cc(C(F)(F)F)ccc2c(C)c1C(=O)OC.[Li+].[OH-]
Answer: COCc1nc2cc(C(F)(F)F)ccc2c(C)c1C(=O)O
Task: forward reaction prediction
molecule: C=CCc1cc2c(c(CC=C)c1O)CCC(=O)N2CCCN.CCN(CC)CC.ClC(Cl)Cl.O=C(Cl)CCl
Answer: C=CCc1cc2c(c(CC=C)c1O)CCC(=O)N2CCCNC(=O)CCl
Task: forward reaction prediction
molecule: CN(C)C=O.COc1ccc(F)c(-c2ccc(CO)cc2C2=CC3CCC2(C)C3(C)C)c1.ClCCl.O=S(Cl)Cl
Answer: COc1ccc(F)c(-c2ccc(CCl)cc2C2=CC3CCC2(C)C3(C)C)c1
Task: forward reaction prediction
molecule: CC(C)CN.ClCCl.O=S(=O)(Cl)c1ccc(Br)cc1
Answer: CC(C)CNS(=O)(=O)c1ccc(Br)cc1
Task: forward reaction prediction
molecule: CCN(CC)CC.CS(C)=O.ClCCl.N#Cc1ccc(CCCCCO)cc1.O=C(Cl)C(=O)Cl
Answer: N#Cc1ccc(CCCCC=O)cc1
Task: forward reaction prediction
molecule: C1=CCCCC1.CCO.O=C(NCCCn1ccnc1)c1ccc([N+](=O)[O-])cc1.[Pd]
Answer: Nc1ccc(C(=O)NCCCn2ccnc2)cc1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)n1nc([N+](=O)[O-])cc1C1CC1.CCO.[Pd]
Answer: CC(C)(C)OC(=O)n1nc(N)cc1C1CC1
Task: forward reaction prediction
molecule: CC(C)O.CCN(C(C)C)C(C)C.CN(C)CCCN.Clc1cc(Cl)ncn1.O
Answer: CN(C)CCCNc1cc(Cl)ncn1
Task: forward reaction prediction
molecule: BrB(Br)Br.COc1ccc2ccnc(N)c2c1.ClCCl.N
Answer: Nc1nccc2ccc(O)cc12
Task: forward reaction prediction
molecule: CCCCCC.CCCCCCNCCCCCC.CCOC(C)=O.Cc1nc2ccc(S(=O)(=O)Cl)cc2s1.ClC(Cl)Cl
Answer: CCCCCCN(CCCCCC)S(=O)(=O)c1ccc2nc(C)sc2c1
Task: forward reaction prediction
molecule: CC(C)(C)[O-].Cc1ccc(Br)cc1.Cc1cccc(Cl)c1N.Cc1ccccc1.[Na+]
Answer: Cc1ccc(Nc2c(C)cccc2Cl)cc1
Task: forward reaction prediction
molecule: CCOC(=O)CN1CCN(C(=O)CCc2cc(OC)c(OC)c(OC)c2)CC1.CCOC(C)=O.CO.Cl.[Na+].[OH-]
Answer: COc1cc(CCC(=O)N2CCN(CC(=O)O)CC2)cc(OC)c1OC
Task: forward reaction prediction
molecule: CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.CN1CCN(C(CN2CCNCC2)c2ccc(F)cc2)CC1.Fc1ccc2c(CCCCCl)noc2c1
Answer: CN1CCN(C(CN2CCN(CCCCc3noc4cc(F)ccc34)CC2)c2ccc(F)cc2)CC1
Task: forward reaction prediction
molecule: CCOC(C)=O.Cc1ccc(-n2nc(C(F)(F)F)nc2N)c(F)c1.O=S(=O)(O)Cl
Answer: Cc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1S(=O)(=O)Cl
Task: forward reaction prediction
molecule: CN(C)C=O.CN1CCN(c2cccc3c2CC(N)CC3)CC1.Cc1cc(C(=O)O)ccc1N1CCOCC1.O=C(n1ccnc1)n1ccnc1.O=C=O
Answer: Cc1cc(C(=O)NC2CCc3cccc(N4CCN(C)CC4)c3C2)ccc1N1CCOCC1
Task: forward reaction prediction
molecule: CC#N.Cc1cc(O)c2c(C)noc2c1.O=C([O-])[O-].O=[N+]([O-])c1ccc(F)cc1.[K+].[K+]
Answer: Cc1cc(Oc2ccc([N+](=O)[O-])cc2)c2c(C)noc2c1
Task: forward reaction prediction
molecule: CC(C)(C#N)C(N)C1CC1.CCN(C(C)C)C(C)C.CN(C)C=O.C[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(C3CC3)cnc21.Cl.ClCCCl.On1nnc2ccccc21
Answer: CC(C)(C#N)C(NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(C3CC3)nc12)C1CC1