blc-org/A-secret-data-repo huggingface dataset:
Task: forward reaction prediction
molecule: CC(=Cc1ccc(F)cc1)CBr.CCCCCC.CCOC(C)=O.Cc1cc(O)c(C)c(C)c1NC=O
Answer: CC(=Cc1ccc(F)cc1)COc1cc(C)c(NC=O)c(C)c1C
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)[Si](C)(C)Oc1ccc(C#CCCn2ccnn2)cc1.CCCC[N+](CCCC)(CCCC)CCCC.[F-]
Answer: Oc1ccc(C#CCCn2ccnn2)cc1
Task: forward reaction prediction
molecule: CCN=C=NCCCN(C)C.CCOP(=O)(Cc1ccc(N)cc1)OCC.CN(C)C=O.Cl.O=C(O)CCc1cnoc1-c1ccc(F)cc1.On1nnc2cccnc21
Answer: CCOP(=O)(Cc1ccc(NC(=O)CCc2cnoc2-c2ccc(F)cc2)cc1)OCC
Task: forward reaction prediction
molecule: CCN(C(C)C)C(C)C.CCO.Cl.Clc1cc(Cl)nc(Cl)c1.FC1(C2CC2)CNC1
Answer: FC1(C2CC2)CN(c2cc(Cl)nc(Cl)c2)C1
Task: forward reaction prediction
molecule: CN(CC1CC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2O1)C(=O)OC(C)(C)C.CO.[Pd]
Answer: CN(CC1CC(O)c2ccc(S(=O)(=O)c3ccccc3)cc2O1)C(=O)OC(C)(C)C
Task: forward reaction prediction
molecule: CCO.CCOC(=O)c1cc2c(=O)n(C)c3ccccc3n2c1.O.[Na+].[OH-]
Answer: Cn1c(=O)c2cc(C(=O)O)cn2c2ccccc21
Task: forward reaction prediction
molecule: C=CCOC1CC(N)c2cc(OCCC)ccc21.C=O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(C)(C)OC(=O)N1CC2CNCC2C1.ClCCCl.[Na+].[Na+].[OH-]
Answer: CN1CC2CN(C(=O)OC(C)(C)C)CC2C1
Task: forward reaction prediction
molecule: BrP(Br)Br.ClCCl.O=C([O-])O.OCc1ccc(I)cc1C(F)(F)F.[Na+]
Answer: FC(F)(F)c1cc(I)ccc1CBr
Task: forward reaction prediction
molecule: CCC1CN(C2CCCC2)c2nc(Cl)ncc2N(C)C1=O.CCO.COc1cc(C(=O)O)ccc1N.Cl.O
Answer: CCC1CN(C2CCCC2)c2nc(Nc3ccc(C(=O)O)cc3OC)ncc2N(C)C1=O
Task: forward reaction prediction
molecule: CN.O=Cc1ccccn1.c1ccccc1
Answer: CNCc1ccccn1
Task: forward reaction prediction
molecule: C1CCOC1.CO.COC(=O)c1cc(COc2ccccc2)cc(COc2ccccc2)c1.[Na+].[OH-]
Answer: O=C(O)c1cc(COc2ccccc2)cc(COc2ccccc2)c1
Task: forward reaction prediction
molecule: COc1ccc(C)c(C=O)c1.Cl.O.c1ccncc1
Answer: Cc1ccc(O)cc1C=O
Task: forward reaction prediction
molecule: CCN(CC)CC.COc1cc2c(cc1O)-c1cncn1CC2.ClCCl.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
Answer: COc1cc2c(cc1OS(=O)(=O)C(F)(F)F)-c1cncn1CC2
Task: forward reaction prediction
molecule: C1COCCO1.CCOC(C)=O.CNC(=O)C1CC(SCc2ccc(OC)cc2)CN1C(=O)OC(C)(C)C.Cl.O=C([O-])O.[Na+]
Answer: CNC(=O)C1CC(SCc2ccc(OC)cc2)CN1
Task: forward reaction prediction
molecule: C1CCOC1.C=CC1CCN(C(=O)OC(C)(C)C)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC.O.[F-]
Answer: C=CC1CCN(C(=O)OC(C)(C)C)C1CO
Task: forward reaction prediction
molecule: C1COCCO1.CC(C)(C)OC(=O)NC1CCNCC1.Cc1cc(Nc2cc(Cl)nc(N3CCCC3c3cc(-c4ccccn4)no3)n2)n[nH]1
Answer: Cc1cc(Nc2cc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc(N3CCCC3c3cc(-c4ccccn4)no3)n2)n[nH]1
Task: forward reaction prediction
molecule: CC(C)(O)Cn1ccc(N)n1.CCN(C(C)C)C(C)C.CN(C)C=O.COC1=CC(=O)N(C(CC2CCCC2)C(=O)O)C1.ClCCl.O=C(Cl)C(=O)Cl.c1ccccc1
Answer: COC1=CC(=O)N(C(CC2CCCC2)C(=O)Nc2ccn(CC(C)(C)O)n2)C1
Task: forward reaction prediction
molecule: CCC(C)O.Cc1noc(CC(=O)O)n1.O=P(Cl)(Cl)Cl
Answer: CCC(C)OC(=O)Cc1nc(C)no1
Task: forward reaction prediction
molecule: CC(=O)O.CCOC(C)=O.O=[N+]([O-])c1cc(Br)cc(I)c1.[Fe]
Answer: Nc1cc(Br)cc(I)c1
Task: forward reaction prediction
molecule: CN(c1ccccc1)S(=O)(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCC(=O)OC(C)(C)C.ClCCl.O=C(O)C(F)(F)F
Answer: CN(c1ccccc1)S(=O)(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCC(=O)O
Task: forward reaction prediction
molecule: CC(=O)[O-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(C)=O.CS(C)=O.Cc1nn(COC(C)[Si](C)(C)C)c2ccc(Br)cc12.Cl[Pd]Cl.[Fe+2].[K+].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1
Answer: Cc1nn(COC(C)[Si](C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
Task: forward reaction prediction
molecule: CC(=O)OC(C)=O.Nc1cccc(-n2ccnc2)c1.[Na+].[OH-]
Answer: CC(=O)Nc1cccc(-n2ccnc2)c1
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(=O)c1cccc(C=Cc2ccccc2)c1.Cl.[Al+3].[H-].[H-].[H-].[H-].[H][H].[Li+]
Answer: OCc1cccc(C=Cc2ccccc2)c1
Task: forward reaction prediction
molecule: CN(C)C=O.N#CCc1ccc(O)cc1.O=C([O-])[O-].OCCCCCCCCCl.[I-].[K+].[K+].[K+]
Answer: N#CCc1ccc(OCCCCCCCCO)cc1
Task: forward reaction prediction
molecule: C#CC(C)(C)O.CC(=O)[O-].CC(=O)[O-].CN(C)C=O.COC(=O)c1nc2c(s1)C(NC(C)=O)COc1ccc(Br)cc1-2.[Cu]I.[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1
Answer: COC(=O)c1nc2c(s1)C(NC(C)=O)COc1ccc(C#CC(C)(C)O)cc1-2
Task: forward reaction prediction
molecule: C1CCOC1.N#Cc1c(F)cc(Br)cc1F.O.OCc1ccccc1.[H-].[Na+]
Answer: N#Cc1c(F)cc(Br)cc1OCc1ccccc1
Task: forward reaction prediction
molecule: CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)O)ccn34)c12.CN.CN(C)C=O.O=C(n1ccnc1)n1ccnc1
Answer: CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)NC)ccn34)c12
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)[O-].CI.FC(F)(F)c1ccc2c(I)n[nH]c2c1.O.[K+]
Answer: Cn1nc(I)c2ccc(C(F)(F)F)cc21
Task: forward reaction prediction
molecule: ClCCl.Nc1ccc(F)c2cccnc12.O=[N+]([O-])c1ccccc1S(=O)(=O)Cl.c1ccncc1
Answer: O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(F)c2cccnc12
Task: forward reaction prediction
molecule: CCN(CC)CC.CCO.CN(C)C=O.CS(=O)(=O)Cl.ClCCl.Cn1c(C(F)(F)F)cc(Cl)c(-c2ccc(Cl)c(N)c2)c1=O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+].[OH-]
Answer: Cn1c(C(F)(F)F)cc(Cl)c(-c2ccc(Cl)c(NS(C)(=O)=O)c2)c1=O
Task: forward reaction prediction
molecule: C1CCOC1.CC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4(C)C)cn3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.CC(C)O.O.[Li+].[OH-]
Answer: Cn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3(C)C)cn2)c1=O
Task: forward reaction prediction
molecule: CC(=O)Cl.CCN(CC)CC.CCOC(=O)CC1CCC(N)CC1.Cl.ClCCl
Answer: CCOC(=O)CC1CCC(NC(C)=O)CC1
Task: forward reaction prediction
molecule: CN(C)C=O.O=C([O-])[O-].O=[N+]([O-])c1ccc(F)c(F)c1.OCC1CCCN1.[K+].[K+]
Answer: O=[N+]([O-])c1ccc(N2CCCC2CO)c(F)c1
Task: forward reaction prediction
molecule: CO.COCCCNC(=O)COc1ccc(CCN(Cc2ccccc2)CC(O)COc2ccccc2)cc1.Cl.[Pd]
Answer: COCCCNC(=O)COc1ccc(CCNCC(O)COc2ccccc2)cc1
Task: forward reaction prediction
molecule: CC(O)c1cccc(Sc2ccccc2F)c1O.COS(=O)(=O)OC.O.[K+].[OH-]
Answer: COc1c(Sc2ccccc2F)cccc1C(C)O
Task: forward reaction prediction
molecule: CSc1nccc(-c2c(CC(C)C)nn3ccccc23)n1.ClCCl.O=C(OO)c1cccc(Cl)c1.O=C([O-])O.[Na+]
Answer: CC(C)Cc1nn2ccccc2c1-c1ccnc(S(C)=O)n1
Task: forward reaction prediction
molecule: O=C(O)c1ccc(Cl)c(Cl)n1.OCC1CC1.[H-].[Na+]
Answer: O=C(O)c1ccc(Cl)c(OCC2CC2)n1
Task: forward reaction prediction
molecule: CN1CCC(c2ccn(-c3ncccc3C(=O)O)n2)CC1.ClCCl.NC(=O)C(O)C(N)Cc1ccccc1
Answer: CN1CCC(c2ccn(-c3ncccc3C(=O)NC(Cc3ccccc3)C(O)C(N)=O)n2)CC1
Task: forward reaction prediction
molecule: CC(=O)Cl.COC(=O)N1CCc2ccccc21.S=C=S.[Al+3].[Cl-].[Cl-].[Cl-]
Answer: COC(=O)N1CCc2cc(C(C)=O)ccc21
Task: forward reaction prediction
molecule: C1CCC2=NCCCN2CC1.CCOC(=O)c1c2n(c3cc(F)c(F)cc3c1=O)C(C)S2.CN(C)C=O.Cl.O=C(NC1CCNC1)C(F)(F)F
Answer: CCOC(=O)c1c2n(c3cc(N4CCC(NC(=O)C(F)(F)F)C4)c(F)cc3c1=O)C(C)S2
Task: forward reaction prediction
molecule: CCCP(=O)(O)O.CCN(C(C)C)C(C)C.CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(C(=O)O)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC.CN(C)C=O.Cl.NO
Answer: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(C(=O)NO)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC
Task: forward reaction prediction
molecule: CN1CCC(C(=O)Cl)CC1.[Al+3].[Cl-].[Cl-].[Cl-].c1ccccc1
Answer: CN1CCC(C(=O)c2ccccc2)CC1
Task: forward reaction prediction
molecule: CCOC(=O)c1cnc(CC)s1.CO.[Na+].[OH-]
Answer: CCc1ncc(C(=O)O)s1
Task: forward reaction prediction
molecule: CCOC(=O)C(OC)c1nn(-c2ccc(Cl)cc2)c2c1CCCC2.CO.[Na+].[OH-]
Answer: COC(C(=O)O)c1nn(-c2ccc(Cl)cc2)c2c1CCCC2
Task: forward reaction prediction
molecule: BrB(Br)Br.COc1cc(I)ccc1-c1ccccc1.O
Answer: Oc1cc(I)ccc1-c1ccccc1
Task: forward reaction prediction
molecule: CCN(CC)CC.NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1.O=C(O)c1cc(Br)c(=O)[nH]c1C(F)(F)F.O=S(Cl)Cl
Answer: O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cc(Br)c(=O)[nH]c1C(F)(F)F
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)CCC1CCC(c2cccc(F)c2F)CC1.Cl.[BH4-].[Li+]
Answer: OCCCC1CCC(c2cccc(F)c2F)CC1
Task: forward reaction prediction
molecule: C1CCOC1.CC(=O)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.CO.[BH4-].[Na+]
Answer: CC(O)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
Task: forward reaction prediction
molecule: C1CCOC1.CI.Cc1cc2c(Br)ccnc2[nH]1.[H-].[Na+]
Answer: Cc1cc2c(Br)ccnc2n1C
Task: forward reaction prediction
molecule: CCN(CC)CC.CS(C)=O.ClCCl.N#CCC1CCC(CO)CC1.O=C(Cl)C(=O)Cl.[Cl-].[Na+]
Answer: N#CCC1CCC(C=O)CC1
Task: forward reaction prediction
molecule: CN(C)C=O.NCCN1CCCC1.O=C([O-])[O-].O=[N+]([O-])c1cccc(F)c1.[Cs+].[Cs+]
Answer: O=[N+]([O-])c1cccc(NCCN2CCCC2)c1
Task: forward reaction prediction
molecule: CCN(C(C)C)C(C)C.COS(=O)(=O)c1ccc(C)cc1.COc1cc2c(c3c1C1CCC3CC1)OC(CN)C2.O=C(Cl)OCc1ccccc1
Answer: COc1cc2c(c3c1C1CCC3CC1)OC(CNC(=O)OCc1ccccc1)C2
Task: forward reaction prediction
molecule: CCO.N#Cc1cc([N+](=O)[O-])ccc1N1CCOCC1.O.[Cl-].[Fe].[NH4+]
Answer: N#Cc1cc(N)ccc1N1CCOCC1
Task: forward reaction prediction
molecule: CC(=O)Nc1cccc2c1C(=O)c1ccccc1CO2.Cl.O=C([O-])O.[Na+]
Answer: Nc1cccc2c1C(=O)c1ccccc1CO2
Task: forward reaction prediction
molecule: CC(O)C(F)(F)F.CS(C)=O.Cl.O=C(O)c1ccc(Cl)nc1.[K+].[OH-]
Answer: CC(Oc1ccc(C(=O)O)cn1)C(F)(F)F
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.O.[Na+].[OH-]
Answer: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc21
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(=O)C(Nc1nnc(-c2ccccc2)o1)C(C)C.CO.O.[Na+].[OH-]
Answer: CC(C)C(Nc1nnc(-c2ccccc2)o1)C(=O)O
Task: forward reaction prediction
molecule: CC(C)N(NC(=O)c1ccccc1)C(=O)CSc1ccccc1Br.COCCOC.O=C([O-])[O-].OB(O)c1cccc(F)c1.[Na+].[Na+]
Answer: CC(C)N(NC(=O)c1ccccc1)C(=O)CSc1ccccc1-c1cccc(F)c1
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)NC1(c2ccc3cc(O)ccc3c2)COC(C)(C)OC1.CCN(CC)CC.ClCCl.OB(O)c1cccc(C(F)(F)F)c1
Answer: CC(C)(C)OC(=O)NC1(c2ccc3cc(Oc4cccc(C(F)(F)F)c4)ccc3c2)COC(C)(C)OC1
Task: forward reaction prediction
molecule: C1CCOC1.CCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3C=O)cc1.CO.[Na+].[OH-]
Answer: CCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C=O)cc1
Task: forward reaction prediction
molecule: C=CCOc1cccc(O)c1.CCOC(C)=O.CN(C)C=O.O=C([O-])[O-].O=Cc1ccc(F)cc1.[K+].[K+]
Answer: C=CCOc1cccc(Oc2ccc(C=O)cc2)c1
Task: forward reaction prediction
molecule: CCO.CCOC(=O)CC1=Cc2ccc(CCCCOC3CCCCO3)cc2Cc2ccccc21.Cc1ccc(S(=O)(=O)O)cc1.O
Answer: CCOC(=O)CC1=Cc2ccc(CCCCO)cc2Cc2ccccc21
Task: forward reaction prediction
molecule: CC(=O)c1ccc(O)c(C)c1.CC(C)=O.CI.O=C([O-])[O-].[K+].[K+]
Answer: COc1ccc(C(C)=O)cc1C
Task: forward reaction prediction
molecule: CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.COCC(COC)Oc1cc(Oc2ccc(S(C)(=O)=O)cn2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12.C[NH3+].Cl.On1nnc2ccccc21.[Cl-]
Answer: CNC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)cn4)cc(OC(COC)COC)c3[nH]2)S1
Task: forward reaction prediction
molecule: CO.O=C(O)Cc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-].[H][H].[Pd]
Answer: Nc1cc(N)c(CC(=O)O)cc1F
Task: forward reaction prediction
molecule: CO.ClCCl.O=C(O)c1cc(Cl)nc(Cl)c1.O=S(=O)(O)O
Answer: COC(=O)c1cc(Cl)nc(Cl)c1
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(=O)CCCn1c(Nc2cnc(OC)cc2C)nc2c(Cl)ccc(C(CC)CC)c21.O.[BH4-].[Li+]
Answer: CCC(CC)c1ccc(Cl)c2nc(Nc3cnc(OC)cc3C)n(CCCCO)c12
Task: forward reaction prediction
molecule: CCN(CC)CC.CCOC(=O)Cl.Cc1ccc2c(c1)c1c(n2CC(O)c2ccncc2)CCNC1.ClCCl
Answer: CCOC(=O)N1CCc2c(c3cc(C)ccc3n2CC(O)c2ccncc2)C1
Task: forward reaction prediction
molecule: CCOCC.CN(C)C=O.Fc1cc(F)c(Br)cc1Br.[Li]CCCC
Answer: O=Cc1cc(Br)c(F)cc1F
Task: forward reaction prediction
molecule: CC(=O)O.CN(C)C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21.Cc1ccccc1.O.O=C1CCC(=O)N1Cl
Answer: CN(C)C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
Task: forward reaction prediction
molecule: CO.O=C(O)C(O)c1ccccc1Cl.O=P(Cl)(Cl)Cl
Answer: COC(=O)C(O)c1ccccc1Cl
Task: forward reaction prediction
molecule: CN(C)C(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.CO.[Pd]
Answer: CN(C)C(=O)c1ccc(N)cc1C(F)(F)F
Task: forward reaction prediction
molecule: C1CCOC1.CNc1c(OC)cc(C(=O)OC)cc1[N+](=O)[O-].Cl.O.[Li+].[OH-]
Answer: CNc1c(OC)cc(C(=O)O)cc1[N+](=O)[O-]
Task: forward reaction prediction
molecule: CCCCCC.CCCCO.CCOC(C)=O.COc1cc(C(C)=O)ccc1OCCCl.ClC(Cl)Cl.Fc1ccc(C(c2ccc(F)cc2)C2CCNCC2)cc1.O=C([O-])[O-].[I-].[K+].[K+].[K+]
Answer: COc1cc(C(C)=O)ccc1OCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Task: forward reaction prediction
molecule: CC(C)=O.CN(C)c1ccccc1CCl.CSC(=S)N1CCNCC1.Cl.O=C([O-])[O-].[Na+].[Na+]
Answer: CSC(=S)N1CCN(Cc2ccccc2N(C)C)CC1
Task: forward reaction prediction
molecule: CC(C)(C)[Si](C)(C)Cl.CCN(CC)CC.CN(C)c1ccncc1.ClCCl.OCC1CO1
Answer: CC(C)(C)[Si](C)(C)OCC1CO1
Task: forward reaction prediction
molecule: CC(=O)O.CCN1C(=O)C(C(=O)OC(C)(C)C)CCc2ccc(OC)cc21.ClC(Cl)Cl.O=C1CCC(=O)N1Br
Answer: CCN1C(=O)C(C(=O)OC(C)(C)C)CCc2cc(Br)c(OC)cc21
Task: forward reaction prediction
molecule: CC(=O)CCc1ncc(C(F)(F)F)cc1Cl.CC(=O)O.CCCCCCC.CCOC(C)=O.CO.NC1CC1.[BH3-]C#N.[Na+]
Answer: CC(CCc1ncc(C(F)(F)F)cc1Cl)NC1CC1
Task: forward reaction prediction
molecule: C1CCOC1.CO.COC(=O)c1ccccc1CON1C(C)(C)CCCC1(C)C.Cl.[Na+].[OH-]
Answer: CC1(C)CCCC(C)(C)N1OCc1ccccc1C(=O)O
Task: forward reaction prediction
molecule: CCN=C=NCCCN(C)C.CN(C)C=O.CN(C)c1ccncc1.COc1ccc2ncc(C(=O)O)cc2n1.Cl.OCC1CCC(NCc2ccc3c(c2)OCCO3)CC1
Answer: COc1ccc2ncc(C(=O)OCC3CCC(NCc4ccc5c(c4)OCCO5)CC3)cc2n1
Task: forward reaction prediction
molecule: ClCCl.Nc1nccs1.O.O=C(O)C(CC1CCCCC1)N1CC2=C(Oc3c(Cl)cccc3C2)C1=O.On1nnc2ccccc21
Answer: O=C(Nc1nccs1)C(CC1CCCCC1)N1CC2=C(Oc3c(Cl)cccc3C2)C1=O
Task: forward reaction prediction
molecule: CCN(C(C)C)C(C)C.CN(C)C=O.ClCCCl.NCCN1CCCC1.Nc1nc(NCCCn2cc(-c3ccc(Cl)cc3Cl)cc2C(=O)O)ccc1[N+](=O)[O-].On1nnc2ccccc21
Answer: Nc1nc(NCCCn2cc(-c3ccc(Cl)cc3Cl)cc2C(=O)NCCN2CCCC2)ccc1[N+](=O)[O-]
Task: forward reaction prediction
molecule: BrP(Br)Br.COCCOC.COc1ccc(Oc2c(C)cc(CO)cc2C)cc1C(C)C
Answer: COc1ccc(Oc2c(C)cc(CBr)cc2C)cc1C(C)C
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccc(C3CCC(c4ccc([N+](=O)[O-])cc4)N3c3ccc(C(C)(C)C)cc3)cc2)c[nH]1.CCO.O=[Pt]=O.[H][H]
Answer: CC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccc(C3CCC(c4ccc(N)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)c[nH]1
Task: forward reaction prediction
molecule: CN(C)C=O.Fc1ccc(CCl)cc1.O=C([O-])[O-].O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-].[K+].[K+]
Answer: O=[N+]([O-])c1ccc(OCc2ccc(F)cc2)cc1[N+](=O)[O-]
Task: forward reaction prediction
molecule: CCOC(C)=O.COC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc([N+](=O)[O-])cc2)nc1.[H][H].[Pd]
Answer: COC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(N)cc2)nc1
Task: forward reaction prediction
molecule: CCN(CC)CC.CCOC1CNCC1Nc1nc(CC)cnc1CC.COC(=O)Cl.ClCCl.O=C([O-])O.[Na+]
Answer: CCOC1CN(C(=O)OC)CC1Nc1nc(CC)cnc1CC
Task: forward reaction prediction
molecule: CCC(=O)Nc1c([N+](=O)[O-])cnn1-c1ncc(C(F)(F)F)cc1Cl.O.O=C(O)C(F)(F)F.OO
Answer: CCC(=O)Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)c[n+]1[O-]
Task: forward reaction prediction
molecule: CC(O)CCCCO[Si](C)(C)C(C)(C)C.CCOC(C)=O.O=S(=O)([O-])[O-].O=S(=O)([O-])c1ccccc1I.O=S([O-])OO.[K+].[Na+].[Na+].[Na+]
Answer: CC(=O)CCCCO[Si](C)(C)C(C)(C)C
Task: forward reaction prediction
molecule: C1CCOC1.CCN(CC)CC.CCOC(C)=O.CCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Oc1ccc2nc(NC(=O)CCl)sc2n1.CN1CCNCC1
Answer: CCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Oc1ccc2nc(NC(=O)CN3CCN(C)CC3)sc2n1
Task: forward reaction prediction
molecule: CN(CCc1c[nH]c2ccccc12)C(=O)CCCC(=O)O.CO.Cc1ccc(S(=O)(=O)O)cc1
Answer: COC(=O)CCCC(=O)N(C)CCc1c[nH]c2ccccc12
Task: forward reaction prediction
molecule: CC(=O)O.CCO.Cc1cc2c(-c3ccccc3[N+](=O)[O-])nc(N3CCNCC3)nc2s1.O.[Fe]
Answer: Cc1cc2c(-c3ccccc3N)nc(N3CCNCC3)nc2s1
Task: forward reaction prediction
molecule: CCCCC(CC(OC)c1ccc(F)cc1)C(=O)NOC1CCCCO1.ClCCl.O=C(O)C(F)(F)F
Answer: CCCCC(CC(OC)c1ccc(F)cc1)C(=O)NO
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CCOC(=O)C1CNCCC1=O.Cl.ClCCl
Answer: CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O
Task: forward reaction prediction
molecule: CN(C)C=O.CN1CCNCC1.NC(=O)c1sc(-n2cnc3ccc(OCCCl)cc32)nc1-c1cccc(Cl)c1.O=C([O-])[O-].[I-].[K+].[K+].[K+]
Answer: CN1CCN(CCOc2ccc3ncn(-c4nc(-c5cccc(Cl)c5)c(C(N)=O)s4)c3c2)CC1
Task: forward reaction prediction
molecule: C1CCOC1.CO.COC(=O)CCC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1.[Na+].[OH-]
Answer: O=C(O)CCC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
Task: forward reaction prediction
molecule: CCCC(C(=O)OC)c1c(C)nc2sc3c(c2c1-c1ccccc1Cl)CCCC3.CO.[Na+].[OH-]
Answer: CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccccc1Cl)CCCC3
Task: forward reaction prediction
molecule: C#CC(C)(C)O.CCN(CC)CC.Clc1cccc(Br)c1.[Cu]I.c1ccc([PH]([Pd][PH](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
Answer: CC(C)(O)C#Cc1cccc(Cl)c1
Task: forward reaction prediction
molecule: CS(C)=O.Cc1cc(O)ccc1N.N#Cc1cc(F)ccc1F.O=C([O-])[O-].[K+].[K+]
Answer: Cc1cc(Oc2ccc(F)cc2C#N)ccc1N
Task: forward reaction prediction
molecule: CC(=O)O.CC(=O)OC(C)=O.COC(=O)c1ccnc(N)c1
Answer: COC(=O)c1ccnc(NC(C)=O)c1
Task: forward reaction prediction
molecule: C1COCCO1.CC(=O)[O-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OCC(c2cncc(Br)c2)CO1.[K+]
Answer: CC1(C)OCC(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CO1
Task: forward reaction prediction
molecule: C1CCC(N2CCNCC2)C1.CC#N.CC1CCCN1CCCOc1ccc(N2CC(CCl)CC2=O)cc1.O=C([O-])[O-].[I-].[K+].[K+].[Na+]
Answer: CC1CCCN1CCCOc1ccc(N2CC(CN3CCN(C4CCCC4)CC3)CC2=O)cc1
Task: forward reaction prediction
molecule: C=CCc1ccc(OC(=O)CC(O)C(=O)O)c(OC)c1.CCOC(C)=O.CI.CN(C)C=O.O=C([O-])[O-].[K+].[K+]
Answer: C=CCc1ccc(OC(=O)CC(O)C(=O)OC)c(OC)c1
Task: forward reaction prediction
molecule: CCOC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(N)cc3c2C)c1.[Li+].[OH-]
Answer: Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)sc2ccc(N)cc12
Task: forward reaction prediction
molecule: O=S(=O)(O)O.O=[N+]([O-])[O-].O=c1[nH]c(=O)c2ccccc2[nH]1.[K+]
Answer: O=c1[nH]c(=O)c2cc([N+](=O)[O-])ccc2[nH]1
Task: forward reaction prediction
molecule: C1CCOC1.CCCCCC.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.CNC.CO.CS(=O)(=O)c1ccc(Oc2ccc3[nH]c(C4=NCC(CC(=O)O)S4)cc3c2)cn1.Cl.O.O.On1nnc2ccccc21
Answer: CN(C)C(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)ccc3[nH]2)S1
Task: forward reaction prediction
molecule: C=O.Cl.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCNCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=CO
Answer: CN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Task: forward reaction prediction
molecule: CO.COC(=O)C(COC1(c2ccccc2)c2ccccc2-c2ccccc21)N(C)C.[Na+].[OH-]
Answer: CN(C)C(COC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)O
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)C12CC3CC(CC(NC(=O)c4ccccn4)(C3)C1)C2.O.O.[Li+].[OH-]
Answer: O=C(NC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1ccccn1
Task: forward reaction prediction
molecule: CI.CN(C)C=O.COc1cc(Br)ccc1NC(=O)CCc1ccccc1.[H-].[Na+]
Answer: COc1cc(Br)ccc1N(C)C(=O)CCc1ccccc1
Task: forward reaction prediction
molecule: COc1cc(OCC(F)(F)C(F)(F)F)n(-c2cc(SCC(F)(F)F)c(C)cc2F)n1.ClC(Cl)Cl.O=C(OO)c1cccc(Cl)c1
Answer: COc1cc(OCC(F)(F)C(F)(F)F)n(-c2cc(S(=O)CC(F)(F)F)c(C)cc2F)n1
Task: forward reaction prediction
molecule: CC(C)Sc1ccc(S(C)(=O)=O)cc1C(=O)O.FC(F)(F)c1nnc(N2CCNCC2)s1.O=C(O)C(F)(F)F
Answer: CC(C)Sc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1
Task: forward reaction prediction
molecule: CCOC(=O)c1cccc(NC(=O)C=Cc2cc(C(C)C)c(C(C)C)o2)c1.[Li+].[OH-]
Answer: CC(C)c1cc(C=CC(=O)Nc2cccc(C(=O)O)c2)oc1C(C)C
Task: forward reaction prediction
molecule: C1CCOC1.COC(=O)c1cccc(CN2c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3CC2C)c1.[Li+].[OH-]
Answer: CC1Cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1Cc1cccc(C(=O)O)c1
Task: forward reaction prediction
molecule: C1CCOC1.CC(C)(C#N)c1ccc(F)cc1.[Al+3].[H-].[H-].[H-].[H-].[Li+]
Answer: CC(C)(CN)c1ccc(F)cc1
Task: forward reaction prediction
molecule: CCN(C(C)C)C(C)C.CS(=O)(=O)Cl.Cl.ClCCl.c1cnc2nc(Oc3ccc4c(CN5CCNCC5)coc4c3)sc2c1
Answer: CS(=O)(=O)N1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
Task: forward reaction prediction
molecule: CC(C)N=C=O.Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3c2)c1.O=C([O-])O.[Na+].c1ccncc1
Answer: CC(C)NC(=O)Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3c2)c1
Task: forward reaction prediction
molecule: CCN(CC)CC.CN1CC[NH+](C)C1Cl.COC1=C(OC)C(=O)C(Cc2ccc(-c3ccccc3)c(C(=O)O)c2)=C(C)C1=O.ClCCl.Nc1ccc(C(F)(F)F)cc1.O.[Cl-]
Answer: COC1=C(OC)C(=O)C(Cc2ccc(-c3ccccc3)c(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)=C(C)C1=O
Task: forward reaction prediction
molecule: CCCC(C(=O)OC)c1c(C)nc(N2CCCC(C)C2)nc1-c1ccc(C)cc1.CO.[Na+].[OH-]
Answer: CCCC(C(=O)O)c1c(C)nc(N2CCCC(C)C2)nc1-c1ccc(C)cc1
Task: forward reaction prediction
molecule: CCN(CC)CC.Cc1cc(F)ccc1-c1nc(NCCC#N)nc2c1ccc(=O)n2-c1c(F)cccc1F.Cc1ccccc1.Cl.[N-]=[N+]=[N-].[Na+]
Answer: Cc1cc(F)ccc1-c1nc(NCCc2nnn[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F
Task: forward reaction prediction
molecule: CC(C)(C)c1cccc(CC(N)C(O)c2cccc(Cl)c2)c1.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.O.O=C(O)c1cccc2c(Cl)cccc12.On1nnc2ccccc21
Answer: CC(C)(C)c1cccc(CC(NC(=O)c2cccc3c(Cl)cccc23)C(O)c2cccc(Cl)c2)c1
Task: forward reaction prediction
molecule: CC(C)Oc1cc(N2CCCC(N(C)C3COC3)C2)ccc1[N+](=O)[O-].CCO.NN.O.[Pd]
Answer: CC(C)Oc1cc(N2CCCC(N(C)C3COC3)C2)ccc1N
Task: forward reaction prediction
molecule: CCNS(=O)(=O)c1c(Cl)ccc([N+](=O)[O-])c1O.[H][H].[Pd]
Answer: CCNS(=O)(=O)c1c(Cl)ccc(N)c1O
Task: forward reaction prediction
molecule: C1CCOC1.CCO.CCOC(=O)C=Cc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccc(O)cc2)cc1.Cl.[Na+].[OH-]
Answer: CC1(C)CC(=C(c2ccc(O)cc2)c2ccc(C=CC(=O)O)cc2)CC(C)(C)C1
Task: forward reaction prediction
molecule: CCO.COC(=O)c1ncccc1-c1ccccc1.O.O=P(O)(O)O.[K+].[OH-]
Answer: O=C(O)c1ncccc1-c1ccccc1
Task: forward reaction prediction
molecule: C1CCOC1.CC1(C)C(=O)Nc2ccccc2C1=O.CI.[Cl-].[H-].[NH4+].[Na+]
Answer: CN1C(=O)C(C)(C)C(=O)c2ccccc21
Task: forward reaction prediction
molecule: CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(OC3(C(C)(C)O)CC3)CC2)c2ncnn12.CCOC(C)=O.CS(C)=O.O.O=C([O-])O.[Cl-].[NH3+]O.[Na+]
Answer: CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)n(C2CCC(OC3(C(C)(C)O)CC3)CC2)c2ncnn12
Task: forward reaction prediction
molecule: Nc1ccc2[nH]ncc2c1.O=C(OC(=O)C(F)(F)F)C(F)(F)F.c1ccncc1
Answer: O=C(Nc1ccc2[nH]ncc2c1)C(F)(F)F
Task: forward reaction prediction
molecule: CC(C)(C)OC(=O)N1CCC(n2ncc3c(Oc4ccccc4C#N)ncnc32)CC1.CC(C)OC(=O)Cl.CCN(C(C)C)C(C)C.CCOc1ccc(Oc2ncnc3c2cnn3C2CCNCC2)c(F)c1.ClCCl.N#Cc1ccccc1Oc1ncnc2c1cnn2C1CCNCC1.O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Answer: CC(C)OC(=O)N1CCC(n2ncc3c(Oc4ccccc4C#N)ncnc32)CC1
Task: forward reaction prediction
molecule: C1CCOC1.CC#CCN1CCC(C(=O)OC)=Cc2cc(-c3ccc(OCCOCCCC)cc3)ccc21.CO.Cl.[K+].[OH-]
Answer: CC#CCN1CCC(C(=O)O)=Cc2cc(-c3ccc(OCCOCCCC)cc3)ccc21
Task: forward reaction prediction
molecule: CCOC(C)=O.Cc1nc2ncccc2cc1C(=O)O.ClCCl.NCc1ccc(C2(O)CCCCC2)cc1.O=C(n1ccnc1)n1ccnc1
Answer: Cc1nc2ncccc2cc1C(=O)NCc1ccc(C2(O)CCCCC2)cc1
Task: forward reaction prediction
molecule: C1CCOC1.CCN(CC)CC.Cl.Cl.NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(Cl)c1ccncc1
Answer: O=C1CCC(N2Cc3c(CNC(=O)c4ccncc4)cccc3C2=O)C(=O)N1
Task: forward reaction prediction
molecule: C1CCOC1.CCOC(=O)CNC(=O)c1ccc(Nc2ccccc2)nc1.CO.O.O.[Li]O
Answer: O=C(O)CNC(=O)c1ccc(Nc2ccccc2)nc1
Task: forward reaction prediction
molecule: CO.COc1ccc(CC(C)[N+](=O)[O-])cc1OCc1ccccc1.NN.O.[Ni]
Answer: COc1ccc(CC(C)N)cc1OCc1ccccc1
Task: forward reaction prediction
molecule: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(SCc4nncn4CCC)cc2)CCCN3CCC)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)Cc4nncn4CCC)cc2)CCCN3CCC)cc1
Task: forward reaction prediction
molecule: CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cn2)ccc1[N+](=O)[O-].CCO.O.[Ca+2].[Cl-].[Cl-].[Fe]
Answer: CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cn2)ccc1N
Task: forward reaction prediction
molecule: CCN(CC)CC.Cl.ClCCl.Fc1ccc(N2N=C(C(F)(F)C(F)(F)F)CC2c2cccc(N3CCNCC3)c2)c(F)c1.O=S(=O)(Cl)C1CC1
Answer: O=S(=O)(C1CC1)N1CCN(c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(F)cc3F)c2)CC1
Task: forward reaction prediction
molecule: CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(O)cc2n1Cc1ccccc1.CCC(=O)Cl.c1ccncc1
Answer: CCC(=O)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
Task: forward reaction prediction
molecule: C1CCOC1.CC(C(CO[Si](C)(C)C(C)(C)C)Cc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O.CCCC[N+](CCCC)(CCCC)CCCC.[F-]
Answer: CC(C(CO)Cc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O
Task: forward reaction prediction
molecule: C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.CC(=O)OC(C)=O.CN(C)c1ccncc1.c1ccncc1
Answer: C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C12
Task: forward reaction prediction
molecule: CCCC(O)CC(=O)OCC.CO.O.[Na+].[OH-]
Answer: CCCC(O)CC(=O)O
Task: forward reaction prediction
molecule: C1CCOC1.CN.CO.FCCOc1ccc2cc(-c3ccnc(Cl)n3)sc2c1.O
Answer: CNc1nccc(-c2cc3ccc(OCCF)cc3s2)n1
Task: forward reaction prediction
molecule: CC(=O)OC(C)=O.CCN(CC)CC.Cc1cc(C)cc(N)c1.ClCCl
Answer: CC(=O)Nc1cc(C)cc(C)c1