blc-org/A-secret-data-repo huggingface dataset:
Task: forward reaction prediction
molecule: COC(=O)c1cc2c3cc(C)ccc3n(C)c2s1.[K+].[OH-]
Answer: Cc1ccc2c(c1)c1cc(C(=O)O)sc1n2C
Task: forward reaction prediction
molecule: CO.Cc1cc(CC(=O)O)c(C)s1.O=S(=O)(O)O
Answer: COC(=O)Cc1cc(C)sc1C
Task: forward reaction prediction
molecule: BrCc1ccccc1.CC(C)=O.CCOC(=O)c1c(O)cc(C(F)(F)F)nc1C(F)(F)F.O=C([O-])[O-].[K+].[K+]
Answer: CCOC(=O)c1c(OCc2ccccc2)cc(C(F)(F)F)nc1C(F)(F)F
Task: forward reaction prediction
molecule: CC(C)(C)O.CCOC(C)=O.COC(=O)COc1ccc(C(C)=O)cc1Br.O.O=C([O-])[O-].OB(O)c1cccc(C(F)(F)F)c1.[K+].[K+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Answer: COC(=O)COc1ccc(C(C)=O)cc1-c1cccc(C(F)(F)F)c1
Task: forward reaction prediction
molecule: CCN(C(C)C)C(C)C.CCO.Cc1c(Cl)ncnc1Cl.N#CCC(C1CCNCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
Answer: Cc1c(Cl)ncnc1N1CCC(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
Task: forward reaction prediction
molecule: CO.Cl[Ni]Cl.O=[N+]([O-])c1cc(OCc2ccccc2)c(C2CCCCC2)cc1C(F)(F)F.[BH4-].[Na+]
Answer: Nc1cc(OCc2ccccc2)c(C2CCCCC2)cc1C(F)(F)F
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1CCC(=Cc2ccc([N+](=O)[O-])cc2)CC1.ClCCl.O=C(O)C(F)(F)F
Answer: O=[N+]([O-])c1ccc(C=C2CCNCC2)cc1
Task: forward reaction prediction
molecule: COc1cc([N+](=O)[O-])c(C#N)cc1OCCCN1CCOCC1.Cl.O.O=S([O-])S(=O)[O-].[Na+].[Na+].[Na+].[OH-]
Answer: COc1cc(N)c(C#N)cc1OCCCN1CCOCC1
Task: forward reaction prediction
molecule: CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2CCN4C)CC1N.CO.O=S(Cl)Cl
Answer: COC(=O)c1cn2c3c(c(N4CC(C)C(N)C4)c(F)cc3c1=O)CCN2C
Task: forward reaction prediction
molecule: CC(C)(O)CN.CCCCc1noc(C)c1CCc1nc(C)c(C(=O)O)s1.CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F
Answer: CCCCc1noc(C)c1CCc1nc(C)c(C(=O)NCC(C)(C)O)s1
Task: forward reaction prediction
molecule: CNC.Cl.ClCCl.Clc1cc(Cl)nc(Cl)n1
Answer: CN(C)c1cc(Cl)nc(Cl)n1
Task: forward reaction prediction
molecule: CC(C)(C)NS(=O)(=O)c1cnc(-c2cn(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)cn2)s1.ClCCl.O=C(O)C(F)(F)F
Answer: NS(=O)(=O)c1cnc(-c2cn(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)cn2)s1
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)[Si](C)(C)OCCN(C(=O)c1nc(CC2(c3ccccc3)CCCC2)nc(O)c1OCc1ccccc1)C1COC1.CCCC[N+](CCCC)(CCCC)CCCC.[F-]
Answer: O=C(c1nc(CC2(c3ccccc3)CCCC2)nc(O)c1OCc1ccccc1)N(CCO)C1COC1
Task: forward reaction prediction
molecule: COC(=O)Cc1c(OC(=O)c2ccc(NC3=NCCN3)cc2)ccc2cc(C(=N)N)ccc12.CS(=O)(=O)O
Answer: N=C(N)c1ccc2c(CC(=O)O)c(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1
Task: forward reaction prediction
molecule: COC(=O)CCc1c(C)[nH]c(C=O)c1C.Cl.[Na+].[OH-]
Answer: Cc1[nH]c(C=O)c(C)c1CCC(=O)O
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(C(C)C)C(C)C.CCOC(C)=O.Cl.ClCCl.NC1CCCc2ccc(O)cc21
Answer: CC(C)(C)OC(=O)NC1CCCc2ccc(O)cc21
Task: forward reaction prediction
molecule: C1COCCO1.CC(C)(C)[O-].Clc1ccccc1.NCC1CCNCC1.[Na+]
Answer: c1ccc(NCC2CCNCC2)cc1
Task: forward reaction prediction
molecule: CCO.COC(=O)C(Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)NC(=O)c1c(C)cccc1Cl.[Na+].[OH-]
Answer: Cc1cccc(Cl)c1C(=O)NC(Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)C(=O)O
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C#N)c1cccc(Cl)c1.Cl.N
Answer: CC(C)(CN)c1cccc(Cl)c1
Task: forward reaction prediction
molecule: BrB(Br)Br.COc1cc(C=O)ccc1-c1ccccc1.ClCCl.O
Answer: O=Cc1ccc(-c2ccccc2)c(O)c1
Task: forward reaction prediction
molecule: CC(=O)N1Cc2cnc(Cl)cc2C=Cc2ccccc21.COc1ccc(-c2nc3c(cc2F)CN(C(C)=O)c2ccccc2C=C3)cn1.OB(O)c1ccccc1
Answer: CC(=O)N1Cc2cnc(-c3ccccc3)cc2C=Cc2ccccc21
Task: forward reaction prediction
molecule: CC#N.CCN(CC)CC.Cl.Cl.ClCCl.NCCCOc1cccc2nccn12.O=S(=O)(Cl)c1ccccc1
Answer: O=S(=O)(NCCCOc1cccc2nccn12)c1ccccc1
Task: forward reaction prediction
molecule: C1CCOC1.CC(COC1CCN(c2nc3ccc(O)cc3o2)CC1)NC(=O)OC(C)(C)C.CCN(CC)CC.CCOC(C)=O.CN(C)C=O.CS(=O)(=O)Cl.O=C([O-])[O-].OCCC1CC1.[K+].[K+]
Answer: CC(COC1CCN(c2nc3ccc(OCCC4CC4)cc3o2)CC1)NC(=O)OC(C)(C)C
Task: forward reaction prediction
molecule: C1CCOC1.COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#C[Si](C)(C)C.O.[Cs+].[F-]
Answer: C#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
Task: forward reaction prediction
molecule: COc1cc(C(C)=O)ccc1OCCCCl.O=S(=O)(O)O
Answer: CC(=O)c1ccc(OCCCCl)c(O)c1
Task: forward reaction prediction
molecule: C.C1CCOC1.CO.Nc1c(C(=O)O)cccc1[N+](=O)[O-].[Pd]
Answer: Nc1cccc(C(=O)O)c1N
Task: forward reaction prediction
molecule: CCCCOc1cccc(C)n1.CCOCC.O=C(OO)c1cccc(Cl)c1
Answer: CCCCOc1cccc(C)[n+]1[O-]
Task: forward reaction prediction
molecule: CCCC[Sn](Cl)(CCCC)CCCC.CCCc1nc2c(C)cccc2n1Cc1ccc(-c2ccccc2C#N)nc1.[N-]=[N+]=[N-].[Na+]
Answer: CCCc1nc2c(C)cccc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)nc1
Task: forward reaction prediction
molecule: C1COCCO1.COc1cnc(Cl)cc1-c1cccc(NCc2cccc(F)c2)n1.NC1CCC(N)CC1.[K+].[OH-]
Answer: COc1cnc(NC2CCC(N)CC2)cc1-c1cccc(NCc2cccc(F)c2)n1
Task: forward reaction prediction
molecule: CCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)OC(C)(C)C)cc1)C(C(=O)OCC)N(C(=O)CC(=O)OCC)CC2.ClCCl.O=C(O)C(F)(F)F
Answer: CCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)C(C(=O)OCC)N(C(=O)CC(=O)OCC)CC2
Task: forward reaction prediction
molecule: CC#N.CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N=[N+]=[N-])C(OC(C)C)C3)C(C)C(O[Si](C)(C)C(C)(C)C)CC1=O)C(C)CC2OC.CCOC(C)=O
Answer: CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N=[N+]=[N-])C(OC(C)C)C3)C(C)C(O)CC1=O)C(C)CC2OC
Task: forward reaction prediction
molecule: CN(C)C=O.COC(=O)CBr.COc1cc(C=O)ccc1O.O=C([O-])[O-].[K+].[K+]
Answer: COC(=O)COc1ccc(C=O)cc1OC
Task: forward reaction prediction
molecule: CC(C)NCCNC(C)C.CCOC(C)=O.Cc1cccc(C)c1O.ClCCl.O=C(Cl)CCl
Answer: Cc1cccc(C)c1OC(=O)CCl
Task: forward reaction prediction
molecule: CCO.Cl.O.O=C([O-])O.O=[N+]([O-])c1ccc(Cl)cc1NCC1CCCCC1.[Fe].[Na+]
Answer: Nc1ccc(Cl)cc1NCC1CCCCC1
Task: forward reaction prediction
molecule: CCOCC.COC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)nc1.[Al+3].[H-].[H-].[H-].[H-].[Li+]
Answer: CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccc(CO)cn2)cc1
Task: forward reaction prediction
molecule: CC(=O)CC(C)C.CCCOc1ccccc1N1CCNCC1.Cl.O=C([O-])[O-].O=c1[nH]c(=O)n(CCCCCl)c2ccccc12.[I-].[K+].[Na+].[Na+]
Answer: CCCOc1ccccc1N1CCN(CCCCn2c(=O)[nH]c(=O)c3ccccc32)CC1
Task: forward reaction prediction
molecule: CS(=O)(=O)N1CCC(N)CC1.O=S(=O)(Nc1cccc(-c2nc(N3CCOCC3)sc2-c2ccnc(Cl)n2)c1F)c1c(F)cccc1F.OCC(F)(F)F
Answer: CS(=O)(=O)N1CCC(Nc2nccc(-c3sc(N4CCOCC4)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)n2)CC1
Task: forward reaction prediction
molecule: COC(=O)CN1CCC(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1.ClCCl.O=C(O)C(F)(F)F
Answer: COC(=O)CN1CCC(C(=O)Nc2ccc(N3CCNCC3)cc2)CC1
Task: forward reaction prediction
molecule: CN(C)C=O.Clc1ccnc(Cl)n1.O=C([O-])O.O=C([O-])[O-].O=[N+]([O-])c1ccc(O)c(F)c1.[K+].[K+].[Na+]
Answer: O=[N+]([O-])c1ccc(Oc2ccnc(Cl)n2)c(F)c1
Task: forward reaction prediction
molecule: C1CCOC1.CN(Cc1cc(-c2ccccc2C=O)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C.CO.O.[BH4-].[Na+]
Answer: CN(Cc1cc(-c2ccccc2CO)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C
Task: forward reaction prediction
molecule: CCN(CC)CC.COC(=O)Cl.COc1ccc(CN(c2nc(Nc3cc(C#N)cc(N4CCC5NCCC5C4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1.ClCCl
Answer: COC(=O)N1CCC2CN(c3cc(C#N)cc(Nc4nc(N(Cc5ccc(OC)cc5)C5CC5)c5ncc(C#N)n5n4)c3Cl)CCC21
Task: forward reaction prediction
molecule: CN(C)C=O.COCCOc1cc2nccc(Cl)c2cc1C#N.Cc1cc2c(F)c(O)ccc2[nH]1
Answer: COCCOc1cc2nccc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1C#N
Task: forward reaction prediction
molecule: C1CCCCC1.Cc1ccc(S(=O)(=O)O)cc1.O.O=C(O)C(Cl)CCl.OCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Answer: O=C(OCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(Cl)CCl
Task: forward reaction prediction
molecule: C1COCCN1.CN(C)C=O.O.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=P([O-])([O-])[O-].O=S(=O)(Nc1ccc(Cl)cc1-n1nnc2ncccc21)c1ccc(Br)c(F)c1.[K+].[K+].[K+].[Pd].[Pd]
Answer: O=S(=O)(Nc1ccc(Cl)cc1-n1nnc2ncccc21)c1ccc(N2CCOCC2)c(F)c1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4cc(C(N)=O)ccn4)n3)cc2)CC1.ClCCl.O=C(O)C(F)(F)F
Answer: NC(=O)c1ccnc(CCc2nc(Nc3ccc(C4CCNCC4)cc3)ncc2C(F)(F)F)c1
Task: forward reaction prediction
molecule: CC(=O)O.CCO.Cc1cc2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1.O.[Zn]
Answer: Cc1cc2ccccn2c1C(=O)c1ccc(N)cc1
Task: forward reaction prediction
molecule: BrB(Br)Br.COc1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)n2)c1.ClCCl
Answer: Oc1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)n2)c1
Task: forward reaction prediction
molecule: CC(=O)N1CCNCC1.COCCC#Cc1cc(Cl)c(Nc2ncnc3cc(OCCCCl)c(OC)cc23)c2c1OCO2.COCCO
Answer: COCCC#Cc1cc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C(C)=O)CC4)c(OC)cc23)c2c1OCO2
Task: forward reaction prediction
molecule: C1CCOC1.CC1CCCC1O.N#Cc1ccc(F)cc1C(F)(F)F.O
Answer: CC1CCCC1Oc1ccc(C#N)c(C(F)(F)F)c1
Task: forward reaction prediction
molecule: ClCCCl.O=C=Nc1ccccc1.OC1CN=C(c2ccc(OC(F)(F)F)cc2)OC1c1ccccc1
Answer: O=C(Nc1ccccc1)OC1CN=C(c2ccc(OC(F)(F)F)cc2)OC1c1ccccc1
Task: forward reaction prediction
molecule: COc1cccc(S(=O)(=O)Cl)c1.Clc1cnc2[nH]c3c(c2c1)CNCC3.O.c1ccncc1
Answer: COc1cccc(S(=O)(=O)N2CCc3[nH]c4ncc(Cl)cc4c3C2)c1
Task: forward reaction prediction
molecule: C1CCOC1.CCO.CCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3cnc4ccccc4c3)C(F)(F)F)c(Cl)c2)cc1.Cl.O.[Li+].[OH-]
Answer: CC(c1ccc(OCc2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1cnc2ccccc2c1)C(F)(F)F
Task: forward reaction prediction
molecule: CC(=O)O.II.O.O=C(O)C1CC1c1ccccc1.O=S(=O)(O)O
Answer: O=C(O)C1CC1c1ccc(I)cc1
Task: forward reaction prediction
molecule: C1CCOC1.CCCCCC.CN(C)CC1C(=O)CC2CCC1C2.COc1cccc(Br)c1.[Li]C(C)(C)C
Answer: COc1cccc(C2(O)CC3CCC(C3)C2CN(C)C)c1
Task: forward reaction prediction
molecule: C1CCOC1.O.[N-]=[N+]=NC1CN(Cc2ccccc2)CC1N=[N+]=[N-].c1ccc(P(c2ccccc2)c2ccccc2)cc1
Answer: [N-]=[N+]=NC1CN(Cc2ccccc2)CC1N
Task: forward reaction prediction
molecule: CC(C)(C)C(=O)Cl.CCN(CC)CC.Cc1ccnc(N)c1.ClCCl
Answer: Cc1ccnc(NC(=O)C(C)(C)C)c1
Task: forward reaction prediction
molecule: Br.C1COCCO1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Clc1sc(Cl)c2c1CNC2.[Na+].[OH-]
Answer: CC(C)(C)OC(=O)N1Cc2c(Cl)sc(Cl)c2C1
Task: forward reaction prediction
molecule: CCOC(C)=O.COc1cc(OCCO[Si](C)(C)C(C)(C)C)ccc1[N+](=O)[O-].[Pd]
Answer: COc1cc(OCCO[Si](C)(C)C(C)(C)C)ccc1N
Task: forward reaction prediction
molecule: CC(=O)OC(C)=O.CCN(CC)CC.ClCCl.Nc1ccc(Br)cc1.O
Answer: CC(=O)Nc1ccc(Br)cc1
Task: forward reaction prediction
molecule: CCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)C)cn3COCC[Si](C)(C)C)c2ccc(Cl)cc21.ClCCl.NCCN.O=C(O)C(F)(F)F
Answer: CCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)C)c3n2)c2ccc(Cl)cc21
Task: forward reaction prediction
molecule: CC(C)=O.CC1CCCN1.ClCCCBr.[Na+].[OH-]
Answer: CC1CCCN1CCCCl
Task: forward reaction prediction
molecule: CCO.Cl.Cl[Sn]Cl.O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2c(C(F)(F)F)ccnc12
Answer: Nc1ccccc1S(=O)(=O)Nc1cccc2c(C(F)(F)F)ccnc12
Task: forward reaction prediction
molecule: NC1CCN(CCN2C(=O)COc3ncc(Br)cc32)CC1.O=Cc1ccc2c(n1)NC(=O)CO2.[BH3-]C#N.[Na+]
Answer: O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ncc(Br)cc54)CC3)nc2N1
Task: forward reaction prediction
molecule: BrC(Br)(Br)Br.C1CCOC1.CC#N.CCCc1cc(CO)cc(CCC)c1OC(C(=O)OC)c1ccc2c(c1)OCO2.c1ccc(P(c2ccccc2)c2ccccc2)cc1
Answer: CCCc1cc(CBr)cc(CCC)c1OC(C(=O)OC)c1ccc2c(c1)OCO2
Task: forward reaction prediction
molecule: CC(=O)O[BH-](OC(C)=O)OC(C)=O.ClCCl.O=CCCc1cc(-c2cccs2)no1.[Na+].c1ccc(C(c2ccccc2)N2CCNCC2)cc1
Answer: c1ccc(C(c2ccccc2)N2CCN(CCCc3cc(-c4cccs4)no3)CC2)cc1
Task: forward reaction prediction
molecule: CC(C)O.CCO.CCc1sc(C(C)=O)cc1-c1ccccc1.Cl.O.O=Cc1ccc(C=O)cc1
Answer: CCc1sc(C(=O)C=Cc2ccc(C=O)cc2)cc1-c1ccccc1
Task: forward reaction prediction
molecule: CCOC(=O)Cc1cccc(Oc2cccc(Cl)c2Cl)c1N.O.[Na+].[OH-].c1ccccc1
Answer: Nc1c(CC(=O)O)cccc1Oc1cccc(Cl)c1Cl
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1CCCCC1C(=O)O.CCOC(C)=O.CI.CN(C)C=O.O=C([O-])[O-].[K+].[K+]
Answer: COC(=O)C1CCCCN1C(=O)OC(C)(C)C
Task: forward reaction prediction
molecule: O=C([O-])O.O=S(Cl)Cl.OCc1cc2c(cc1F)OCO2.[Na+]
Answer: Fc1cc2c(cc1CCl)OCO2
Task: forward reaction prediction
molecule: CC(=O)[O-].CC(=O)[O-].CCO.Cc1ccccc1.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.Nc1ccc(Br)cc1.OB(O)c1cccc2ccccc12.[Pd+2]
Answer: Nc1ccc(-c2cccc3ccccc23)cc1
Task: forward reaction prediction
molecule: CC(=O)c1ccc(C(C)N)c(F)c1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCCCCC.CCN(C(C)C)C(C)C.CCOC(C)=O.CN1CCCC1=O.O
Answer: CC(=O)c1ccc(C(C)NC(=O)OC(C)(C)C)c(F)c1
Task: forward reaction prediction
molecule: CCN(CC)CC.COc1ccccc1C1=CCC(c2ccccc2)(c2ccccc2)C2CNCC12.COc1ccccc1CC(=O)Cl.Cl.ClCCl
Answer: COc1ccccc1CC(=O)N1CC2C(c3ccccc3OC)=CCC(c3ccccc3)(c3ccccc3)C2C1
Task: forward reaction prediction
molecule: CC(=O)O.CCO.CCOC(C)=O.O.O=[N+]([O-])c1cccnc1C1=CCCCC1.[Fe]
Answer: Nc1cccnc1C1=CCCCC1
Task: forward reaction prediction
molecule: C1CCOC1.CCCCCC=CCC=CCC=CCC=CCCCCN=[N+]=[N-].CCOCC.[Al+3].[H-].[H-].[H-].[H-].[Li+]
Answer: CCCCCC=CCC=CCC=CCC=CCCCCN
Task: forward reaction prediction
molecule: CCO.O.O=S(=O)([O-])S(=O)(=O)[O-].O=[N+]([O-])c1cnc2cc(Br)ccc2c1NCCCO.[Na+].[Na+]
Answer: Nc1cnc2cc(Br)ccc2c1NCCCO
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)S(=O)(=O)NCC(C)(O)c1ccc(N)cc1.CCN(CC)CC.O.O=C(Cl)c1ccccc1
Answer: CC(C)S(=O)(=O)NCC(C)(O)c1ccc(NC(=O)c2ccccc2)cc1
Task: forward reaction prediction
molecule: CCN(CC)CC.CN.Cl.ClC(Cl)Cl.ClCCl.O=S(=O)(Cl)c1cccc2cnccc12
Answer: CNS(=O)(=O)c1cccc2cnccc12
Task: forward reaction prediction
molecule: BrC1CCC1.CCCc1nc(C)n(-c2ccc(O)c(F)c2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.CCOC(C)=O.CN(C)C=O.O.O=C([O-])[O-].[Cs+].[Cs+]
Answer: CCCc1nc(C)n(-c2ccc(OC3CCC3)c(F)c2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
Task: forward reaction prediction
molecule: C1CCOC1.N.O=C(O)Cc1cccc2occc12.O=C(n1ccnc1)n1ccnc1
Answer: NC(=O)Cc1cccc2occc12
Task: forward reaction prediction
molecule: CCO.CCOc1cc(C)c(C(=O)CBr)c(C)c1.NC(N)=S
Answer: CCOc1cc(C)c(-c2csc(N)n2)c(C)c1
Task: forward reaction prediction
molecule: COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)C(CCOc2ccccc2)C(=O)OC(C)(C)C)cc1.ClCCl.O=C(O)C(F)(F)F
Answer: COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)C(CCOc2ccccc2)C(=O)O)cc1
Task: forward reaction prediction
molecule: C1CCOC1.C=CCOc1ccc2[nH]ccc2c1.O.O=S(=O)(Cl)c1ccccc1.[H-].[Na+]
Answer: C=CCOc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1
Task: forward reaction prediction
molecule: CN1CCCC1=O.CS(=O)(=O)NC1CCC(N)CC1.Clc1nccc(-c2cnc3c(OCc4ccccc4)cccn23)n1.O
Answer: CS(=O)(=O)NC1CCC(Nc2nccc(-c3cnc4c(OCc5ccccc5)cccn34)n2)CC1
Task: forward reaction prediction
molecule: CC#N.CCN(C(C)C)C(C)C.Clc1cnc2ccccc2n1.O=C1N(Cc2ccccc2-n2nccn2)CCCC12CCNCC2
Answer: O=C1N(Cc2ccccc2-n2nccn2)CCCC12CCN(c1cnc3ccccc3n1)CC2
Task: forward reaction prediction
molecule: CC(=O)[O-].CC(=O)[O-].CCOC(=O)C1CCNCC1.Cc1ccc2c(c1)nc(-c1cc(Br)ccc1F)n2C(=O)OC(C)(C)C.Cc1ccccc1.O.O=C([O-])[O-].[Cs+].[Cs+].[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
Answer: CCOC(=O)C1CCN(c2ccc(F)c(-c3nc4cc(C)ccc4n3C(=O)OC(C)(C)C)c2)CC1
Task: forward reaction prediction
molecule: CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(C)(C)OC(=O)NC1CCNCC1.CO.ClC(Cl)Cl.O=C([O-])O.O=CCn1c(=O)ccc2ncc(F)cc21.[Na+].[Na+]
Answer: CC(C)(C)OC(=O)NC1CCN(CCn2c(=O)ccc3ncc(F)cc32)CC1
Task: forward reaction prediction
molecule: CCN.CCO.CCOC(=O)c1ccc(-c2ccc(OCCCCCBr)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1.Cl.O=C([O-])[O-].[K+].[K+]
Answer: CCNCCCCCOc1ccc(-c2ccc(C(=O)OCC)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
Task: forward reaction prediction
molecule: CCOC(=O)CC(C)(O)C1CCCCC1.CCOCC.[Al+3].[H-].[H-].[H-].[H-].[Li+]
Answer: CC(O)(CCO)C1CCCCC1
Task: forward reaction prediction
molecule: CO.O=C(O)C(O)c1ccccc1Cl.O=S(=O)(O)O
Answer: COC(=O)C(O)c1ccccc1Cl
Task: forward reaction prediction
molecule: C1CCOC1.CCN(CC)CC.CCOC(=O)CCCN.Cl.O=C(O)Cn1c(-c2cccc(Cl)c2)nc2cccnc21.O=C(n1ccnc1)n1ccnc1
Answer: CCOC(=O)CCCNC(=O)Cn1c(-c2cccc(Cl)c2)nc2cccnc21
Task: forward reaction prediction
molecule: CN(C)C=O.ClCc1ccc(OCCCCc2ccccc2)cc1.O.O=C([O-])[O-].Oc1ccccc1O.[K+].[K+]
Answer: Oc1ccccc1OCc1ccc(OCCCCc2ccccc2)cc1
Task: forward reaction prediction
molecule: C1CCNCC1.CCO.COc1ccc(-c2cccc3c2CC(=O)N3)cc1.Cc1cc(C)c(C=O)[nH]1
Answer: COc1ccc(-c2cccc3c2C(=Cc2[nH]c(C)cc2C)C(=O)N3)cc1
Task: forward reaction prediction
molecule: CCN(CC)CC.Cc1ccccc1.O=C(Cl)c1ccccc1I.OC1CCN(Cc2ccccc2)CC1
Answer: O=C(OC1CCN(Cc2ccccc2)CC1)c1ccccc1I
Task: forward reaction prediction
molecule: CI.CN(C)C=O.O.O=C(O)C1CCCN1C(=O)OCc1ccccc1.O=C([O-])O.[K+]
Answer: COC(=O)C1CCCN1C(=O)OCc1ccccc1
Task: forward reaction prediction
molecule: C1CCOC1.CC1CN(Cc2ccccc2)C(C)CN1.CCO.O=C1CCOCC1.[BH3-]C#N.[N-]=C=O.[Na+]
Answer: CC1CN(C2CCOCC2)C(C)CN1Cc1ccccc1
Task: forward reaction prediction
molecule: CC(C)(O)c1ccnc(N)c1.CN(C)C=O.O=[N+]([O-])c1ccc(F)c2ccccc12.[H-].[Na+]
Answer: CC(C)(Oc1ccc([N+](=O)[O-])c2ccccc12)c1ccnc(N)c1
Task: forward reaction prediction
molecule: CC1(C)CC(C(Nc2cnc3ccc(F)cc3c2)c2ccc(C(=O)OC(C)(C)C)cc2)C1.ClCCl.O=C(O)C(F)(F)F
Answer: CC1(C)CC(C(Nc2cnc3ccc(F)cc3c2)c2ccc(C(=O)O)cc2)C1
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)OC(=O)COc1c(F)c(Cl)cc2c1CCCC2NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CO.[Li+].[OH-]
Answer: O=C(O)COc1c(F)c(Cl)cc2c1CCCC2NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Task: forward reaction prediction
molecule: CC(=O)[O-].ClCCl.O=[Cr](=O)([O-])Cl.OCCCCCCOc1ccc(-c2cccc(F)c2F)cc1.[Na+].c1cc[nH+]cc1
Answer: O=CCCCCCOc1ccc(-c2cccc(F)c2F)cc1
Task: forward reaction prediction
molecule: CC(=O)Cc1c(C)ccc2ccccc12.CCOCC.[Al+3].[H-].[H-].[H-].[H-].[Li+]
Answer: Cc1ccc2ccccc2c1CC(C)O
Task: forward reaction prediction
molecule: CC(=O)Oc1cc(C(C)(C)C)c(OCc2ccccc2)cc1C(C)(C)C.CO.Cl.[K+].[OH-]
Answer: CC(C)(C)c1cc(OCc2ccccc2)c(C(C)(C)C)cc1O
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)OC(=O)N1C(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)CSC1c1cccnc1.CCOC(C)=O.CI.C[Si](C)(C)[N-][Si](C)(C)C.O=C([O-])O.[Li+].[Na+]
Answer: CN(C(=O)C1CSC(c2cccnc2)N1C(=O)OC(C)(C)C)c1cccc(C(=O)c2ccccc2)c1
Task: forward reaction prediction
molecule: C1CCOC1.CC(Cl)C(=O)Cl.CCN(C(C)C)C(C)C.CCOC(C)=O.Nc1cccc(-c2cnc3ccccc3n2)c1
Answer: CC(Cl)C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
Task: forward reaction prediction
molecule: CN(C)C=O.Cl.ClCc1ccc2ccccc2n1.O=C([O-])[O-].O=Cc1cccc(O)c1.[K+].[K+]
Answer: O=Cc1cccc(OCc2ccc3ccccc3n2)c1
Task: forward reaction prediction
molecule: CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl.O=C(O)c1ccc([N+](=O)[O-])c(F)c1.OCc1ccccc1.c1ccncc1
Answer: O=C(OCc1ccccc1)c1ccc([N+](=O)[O-])c(F)c1
Task: forward reaction prediction
molecule: CCOC(C)=O.CN(C)C=O.CNC.Cc1cc(C)c(CNC(=O)c2cc(-c3cccc(CBr)c3)nc3c2cnn3C(C)C)c(=O)[nH]1.O
Answer: Cc1cc(C)c(CNC(=O)c2cc(-c3cccc(CN(C)C)c3)nc3c2cnn3C(C)C)c(=O)[nH]1
Task: forward reaction prediction
molecule: CN(C)C=O.COc1cnc2[nH]cc(I)c2c1.O.O=S(=O)(Cl)c1ccccc1.[H-].[Na+]
Answer: COc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
Task: forward reaction prediction
molecule: Br.CC(=O)O.COc1cc(NC(=O)c2ccc(C(F)(F)C(F)(F)F)cc2F)ccn1.O
Answer: O=C(Nc1cc[nH]c(=O)c1)c1ccc(C(F)(F)C(F)(F)F)cc1F
Task: forward reaction prediction
molecule: CN(C)C=O.N#CCCCNc1cccc(C=Cc2nc3ccccc3s2)c1.[N-]=[N+]=[N-].[Na+]
Answer: C(=Cc1nc2ccccc2s1)c1cccc(NCCCc2nnn[nH]2)c1
Task: forward reaction prediction
molecule: CN(C)C=O.COc1cc2c(Oc3cc4cccnc4nc3C)ccnc2cc1O.O=C([O-])[O-].OCCCBr.[K+].[K+]
Answer: COc1cc2c(Oc3cc4cccnc4nc3C)ccnc2cc1OCCCO
Task: forward reaction prediction
molecule: C.CCO.COc1ccnc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1OCc1ccccc1.[Pd]
Answer: COc1ccnc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1O
Task: forward reaction prediction
molecule: CCCCn1ccc2c(C#N)cc(C(=O)O)cc21.CCN(CC)CC.CCc1cccc(CNCC(O)C(N)Cc2cc(F)cc(F)c2)c1.ClCCl
Answer: CCCCn1ccc2c(C#N)cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CNCc3cccc(CC)c3)cc21
Task: forward reaction prediction
molecule: Cc1cn(CC(=O)O)nn1.Cl.NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
Answer: Cc1cn(CC(=O)NC(COCc2ccccc2)C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)nn1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.CO
Answer: CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2N)CC1
Task: forward reaction prediction
molecule: CN(C)C=O.O=[N+]([O-])c1ccc(Oc2ccnc3cc(O)ccc23)cc1.OCCBr.[K+].[OH-]
Answer: O=[N+]([O-])c1ccc(Oc2ccnc3cc(OCCO)ccc23)cc1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)C1.CO.[OH-].[OH-].[Pd+2]
Answer: CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3nccc(Oc4ccc(N)cc4F)c3s2)C1
Task: forward reaction prediction
molecule: CN(C)CCNc1cc(F)cc(-c2cncc([N+](=O)[O-])c2N)c1.CO.[Pd]
Answer: CN(C)CCNc1cc(F)cc(-c2cncc(N)c2N)c1
Task: forward reaction prediction
molecule: BrB(Br)Br.COc1cc2c(=O)ccn3c4cc(Br)ccc4c(c1)c23.ClCCl.[Na+].[OH-]
Answer: O=c1ccn2c3cc(Br)ccc3c3cc(O)cc1c32
Task: forward reaction prediction
molecule: CN1CCCC1=O.Cc1cc(F)ccc1[N+](=O)[O-].NCCCCCO.O.O=C([O-])[O-].[K+].[K+]
Answer: Cc1cc(NCCCCCO)ccc1[N+](=O)[O-]
Task: forward reaction prediction
molecule: C=O.CC(=O)O.CO.Cc1nccn1-c1ccc(Nc2nc(O)c3c(n2)CCNC3)cc1.O.[BH3-]C#N.[Na+]
Answer: Cc1nccn1-c1ccc(Nc2nc(O)c3c(n2)CCN(C)C3)cc1
Task: forward reaction prediction
molecule: CCO.CCOC(C)=O.II.Nc1ccc(Br)cc1F.O=S(=O)([O-])[O-].[Ag+2]
Answer: Nc1c(F)cc(Br)cc1I
Task: forward reaction prediction
molecule: CC(=O)O.CO.COc1ccc(F)c2c1CC(N)CO2.O=C1CCCCC1.[BH3-]C#N.[Na+]
Answer: COc1ccc(F)c2c1CC(NC1CCCCC1)CO2
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(C)=O.CO.COC(=O)c1cn(C2CCC(NC(=O)Cc3c(F)cccc3Cl)CC2)nn1.O.O.[Li]O
Answer: O=C(Cc1c(F)cccc1Cl)NC1CCC(n2cc(C(=O)O)nn2)CC1
Task: forward reaction prediction
molecule: CC(=O)OC(C)=O.CCC(O)c1ccc(Cl)c2nc3n(c12)CCCCN3c1ncc(Cl)cc1Cl.c1ccncc1
Answer: CCC(OC(C)=O)c1ccc(Cl)c2nc3n(c12)CCCCN3c1ncc(Cl)cc1Cl
Task: forward reaction prediction
molecule: CC(C)(N)CO.CCC1CO1.O
Answer: CCC(O)CNC(C)(C)CO
Task: forward reaction prediction
molecule: C1CCOC1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.CCN(CC)CC.CO.O=C=Nc1cc(C(F)(F)F)ccc1F
Answer: CC1(C)OB(c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)OC1(C)C
Task: forward reaction prediction
molecule: CC(C)=O.COC(=O)CBr.O.O=C([O-])[O-].O=Cc1cccc(O)c1.[K+].[K+]
Answer: COC(=O)COc1cccc(C=O)c1
Task: forward reaction prediction
molecule: C1COCCOCCOCCOCCOCCO1.CS(C)=O.Cc1cc(Cl)nc(N)n1.Nc1cnc(-c2ccc(C3CCC3)c(O)c2F)cn1.O=C([O-])[O-].[K+].[K+]
Answer: Cc1cc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)nc(N)n1
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)OC(=O)NC(C)(C)C(=O)O.CC(C)CC(N)C(=O)Nc1ccccc1.CCN=C=NCCCN(C)C.Cl
Answer: CC(C)CC(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)OC(=O)Nc1cccc(O)c1.CN(C)C=O.O.O=[N+]([O-])c1cnc(Cl)cc1Nc1ccc(OCc2ccccc2)cc1.[H-].[Na+]
Answer: CC(C)(C)OC(=O)Nc1cccc(Oc2cc(Nc3ccc(OCc4ccccc4)cc3)c([N+](=O)[O-])cn2)c1
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)nc2C)ccc1Cl.O=C([O-])O.[BH4-].[Li+].[Na+]
Answer: Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(CO)c1
Task: forward reaction prediction
molecule: CCCCc1noc(C)c1CN.CCN(C(C)C)C(C)C.COC(=O)c1ccc(Cl)nc1.CS(C)=O
Answer: CCCCc1noc(C)c1CNc1ccc(C(=O)OC)cn1
Task: forward reaction prediction
molecule: CSc1ccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)oc2Br)cc1.ClCCl.O=C(OO)c1cccc(Cl)c1
Answer: CS(=O)c1ccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)oc2Br)cc1
Task: forward reaction prediction
molecule: CC(=O)[O-].CC(=O)[O-].CC(C)(C)c1ccc(B(O)O)cc1.CCCC[N+](CCCC)(CCCC)CCCC.CN(C)C=O.Clc1ccc(-c2ccc3ccc4c(Br)ccc5ccc2c3c54)cc1.O.O=P([O-])([O-])[O-].[Br-].[K+].[K+].[K+].[Pd+2]
Answer: CC(C)(C)c1ccc(-c2ccc3ccc4c(-c5ccc(Cl)cc5)ccc5ccc2c3c54)cc1
Task: forward reaction prediction
molecule: CCCCc1nnc(OC2CCN(C)CC2)cc1-c1ccc(OCc2ccccc2)c(OC)c1.CCOC(C)=O.CO.[Pd]
Answer: CCCCc1nnc(OC2CCN(C)CC2)cc1-c1ccc(O)c(OC)c1
Task: forward reaction prediction
molecule: CC#N.CCOc1cc(C(CS(C)(=O)=O)N2Cc3c(Cl)ccc(NC(=O)CCl)c3C2=O)ccc1OC.CN1CCNCC1
Answer: CCOc1cc(C(CS(C)(=O)=O)N2Cc3c(Cl)ccc(NC(=O)CN4CCN(C)CC4)c3C2=O)ccc1OC
Task: forward reaction prediction
molecule: Cc1nc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)sc1C(=O)O.Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)O.Cl.NCc1nccs1
Answer: Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1nccs1
Task: forward reaction prediction
molecule: CCN(CC)CC.CCOC(C)=O.COC(=O)C(Cc1ccccc1CO)NC(=O)C(CCSC(C)=O)NC(=O)OCc1ccccc1.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl
Answer: COC(=O)C(Cc1ccccc1C=O)NC(=O)C(CCSC(C)=O)NC(=O)OCc1ccccc1
Task: forward reaction prediction
molecule: BrB(Br)Br.COc1ccc(-c2ccccc2)c2c1CCC(=O)N2Cc1ccc(-c2ccccc2)cc1.ClCCl
Answer: O=C1CCc2c(O)ccc(-c3ccccc3)c2N1Cc1ccc(-c2ccccc2)cc1
Task: forward reaction prediction
molecule: CCO.CCOC(=O)c1ccc(-n2cc(C#N)c3c(OCc4ccccc4)cccc32)cc1.[Na+].[OH-]
Answer: N#Cc1cn(-c2ccc(C(=O)O)cc2)c2cccc(OCc3ccccc3)c12
Task: forward reaction prediction
molecule: CC(C)(C)N.CN1CCCC1=O.ClCCl.O=C1NCCc2[nH]c(-c3cccc4ccc(Cl)nc34)cc21
Answer: CC(C)(C)Nc1ccc2cccc(-c3cc4c([nH]3)CCNC4=O)c2n1
Task: forward reaction prediction
molecule: Cl.NCCC(NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCCCC1.O=C(Cl)C1CCN(c2ccncc2)CC1
Answer: O=C(CNS(=O)(=O)c1ccc2ccccc2c1)NC(CCNC(=O)C1CCN(c2ccncc2)CC1)C(=O)N1CCCCC1