ChemBART: A Pre-trained BART Model Assisting Organic Chemistry Analysis
Paper • 2601.02915 • Published
reactions stringlengths 20 391 |
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O=[N+]([O-])c1cc(F)c(F)cc1F.N#Cc1ccsc1N>C1CCOC1.[H-].[Na+]>N#Cc1ccsc1Nc1cc(F)c(F)cc1[N+](=O)[O-] |
Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)CO.COC(=O)Cc1cn(C)c2cc(O)ccc12>CCCCP(CCCC)CCCC.Cc1ccccc1>COC(=O)Cc1cn(C)c2cc(OCC(C)c3cn(-c4ccc(C(F)(F)F)cc4)nc3C)ccc12 |
NC1CCN(CC2Cn3c(=O)ccc4ncc(F)c2c43)CC1O.O=Cc1cc2c(cn1)OCS2>CCOCC.ClC(Cl)Cl.Cl.Cl>O=c1ccc2ncc(F)c3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCS3)C(O)C1 |
C=C(C)C(=O)Cl.CC(C)=C1C(=O)N(c2ccc(O)cc2)C(=O)C1=C(C)c1cc(-c2ccccc2)sc1C>CCN(CC)CC.ClCCl>C=C(C)C(=O)Oc1ccc(N2C(=O)C(=C(C)C)C(=C(C)c3cc(-c4ccccc4)sc3C)C2=O)cc1 |
O=Cc1cncc(Cl)c1COC1CCCCO1>OCc1c(Cl)cncc1Cl>OCc1cncc(Cl)c1COC1CCCCO1 |
COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(S(C)(=O)=O)CC4C)cnc3Nc3cnc(OC)c(F)c3)n2)cc1>O=C(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F>COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3C)cc2-c2nc(C)nc(N)n2)cc1F |
Cc1cccc(C)c1.CCCCC1CO1>Cl.[Na+].[Cl-]>CCCCC(CO)c1ccc(C)cc1C |
Oc1ccc(-c2nc(CN3CCCCC3)co2)cc1F.OCCCN1CCCCC1>Cl.C1CCOC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>Fc1cc(-c2nc(CN3CCCCC3)co2)ccc1OCCCN1CCCCC1 |
CSCCNc1cccc2nc(NCc3ccc(C)o3)ccc12.O=C(OO)c1cccc(Cl)c1>ClCCl>Cc1ccc(CNc2ccc3c(NCCS(C)=O)cccc3n2)o1 |
CCOCCCO.Clc1nsnc1-c1cccnc1>[H-].[Na+].C1CCOC1.O>CCOCCCOc1nsnc1-c1cccnc1 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCCCCI)CCC4(C)C3CCC12C.NC(N)=S>C1CCOC1>CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCCCCS)CCC4(C)C3CCC12C |
O=C(Cl)N1CCCCC1.NCC(=O)N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1>CCN(CC)CC.ClCCl.Cl>O=C(CNC(=O)N1CCCCC1)N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 |
CC=CCC1C(=O)c2cc(C)ccc2C1(C)C.O=[O+][O-]>CO.ClCCl>Cc1ccc2c(c1)C(=O)C(CC=O)C2(C)C |
O=C(CCCN1CCC(NS(=O)(=O)c2ccccc2)CC1)c1ccccc1>[BH4-].[Na+]>O=S(=O)(NC1CCN(CCCC(O)c2ccccc2)CC1)c1ccccc1 |
CC(=O)OC(C)=O.CCCC1(O)CCC2C3CCC4CC(=O)CC(C)C4(C)C3CCC21C>CN(C)c1ccncc1.c1ccncc1>CCCC1(OC(C)=O)CCC2C3CCC4CC(=O)CC(C)C4(C)C3CCC21C |
CCOC(=O)Cn1c(Cl)cnc(NC2CN(C(=O)OC(C)(C)C)CC2c2ccccn2)c1=O.CS(=O)(=O)Cl>CCN(C(C)C)C(C)C.ClCCl.Cl.[Na+].O=C([O-])O>CCOC(=O)Cn1c(Cl)cnc(NC2CN(S(C)(=O)=O)CC2c2ccccn2)c1=O |
COc1cc(N)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1>[BH4-].CO.[H][H].[Na+].O>COc1cc(N)c(C(=O)CCc2ccc(O)cc2)c(OC)c1 |
Nc1cc2c(cc1[N+](=O)[O-])CCC2>CCO.Cl[Sn]Cl>Nc1cc2c(cc1N)CCC2 |
NC(=O)CBr.Cn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1O>O=C([O-])[O-].CC(C)=O.[K+].[K+]>Cn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCC(N)=O |
CC(C)Cc1ccc(CCl)cc1C(F)(F)F.CC(C)(C)OC(=O)CC1CCn2c1cc1cc(O)ccc12>O=C([O-])[O-].[Cs+].[Cs+].CN(C)C=O>CC(C)Cc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)OC(C)(C)C)cc1C(F)(F)F |
CCc1cnn(C)c1N.CCc1nc2c(OC(F)F)ccc(C(=O)Oc3ccc([N+](=O)[O-])cc3)c2o1>>CCc1nc2c(OC(F)F)ccc(C(=O)Nc3c(CC)cnn3C)c2o1 |
C=CCOC(=O)N1CC(OS(C)(=O)=O)CC1(C)N1CCNCC1=O.CCN(C(C)C)C(C)C>CI.ClCCl>C=CCOC(=O)N1CC(OS(C)(=O)=O)CC1(C)N1CCN(C)CC1=O |
Cc1ccc2[nH]c3c(c2c1)CN(C)CC3.C=Cc1cncc(F)c1>CN1CCCC1=O.[K+].[OH-]>Cc1ccc2c(c1)c1c(n2CCc2cncc(F)c2)CCN(C)C1 |
CCOC(=O)c1nc(C(=O)c2cccs2)c2sccc2n1>CO.O>O=C(O)c1nc(C(=O)c2cccs2)c2sccc2n1 |
Cc1cc(C#N)ccc1Br.C=C[Sn](CCCC)(CCCC)CCCC>Cc1ccccc1.c1ccc([P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>C=Cc1ccc(C#N)cc1C |
OCCCBr.c1ccc(C(c2ccccc2)N2CCNCC2)cc1>CCN(C(C)C)C(C)C.C1COCCO1.O>OCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 |
COC(=O)C(N)CCSC.O=C1OC(c2cc3ccccc3s2)=NC12CCCCC2>Cc1ccccc1.CCN(C(C)C)C(C)C.Cl>COC(=O)C(CCSC)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C1CO1.c1ccc2[nH]nnc2c1>>CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)Cn1nnc2ccccc21 |
Cc1ccc(S(=O)(=O)OCC2CO2)cc1.Oc1cccn2nccc12>[Cl-].[H-].[NH4+].[Na+].CN(C)C=O.O>c1cc(OCC2CO2)c2ccnn2c1 |
CS(=O)(=O)OCCc1cccc2cc[nH]c12.NCCO>CCO.CCOC(C)=O>OCCNCCc1cccc2cc[nH]c12 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc([N+](=O)[O-])cn1>[C].CCOC(C)=O.[Pd]>Cc1oc(-c2ccccc2)nc1CCOc1ccc(N)cn1 |
COc1cccc2c1C(C)C(=O)N2C.N#CCI>CC[O-].CCO.[Na+]>COc1cccc2c1C(C)(CC#N)C(=O)N2C |
Cc1ccc(-n2ncc3cc([N+](=O)[O-])ccc32)nc1>Cc1ccc(-n2cc3cc([N+](=O)[O-])ccc3n2)nc1.CCO>Cc1ccc(-n2ncc3cc(N)ccc32)nc1 |
CC(C)(C)OC(=O)N1CCNC(=O)CC1.C[O+](C)C.F[B-](F)(F)F>ClCCl>COC1=NCCN(C(=O)OC(C)(C)C)CC1 |
COc1ccc(O)cc1.O=Cc1cc(Cl)ccc1F>O=C([O-])[O-].CC(=O)N(C)C.ClCCl.[Na+].[Na+].O>COc1ccc(Oc2ccc(Cl)cc2C=O)cc1 |
Clc1ncncc1I.Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1>O=C([O-])[O-].CS(C)=O.Cl.[Cs+].[Cs+].O>Ic1cncnc1Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1 |
COC(=O)c1cc2c3cccc(Cl)c3n(C)c2s1>[K+].[OH-]>Cn1c2sc(C(=O)O)cc2c2cccc(Cl)c21 |
BrCCOC1CCCCO1.[Na+].Cc1[nH]c2ccc(C(=O)[O-])cc2c1C>COC(=O)c1cccc2[nH]ccc12>Cc1c(C)n(CCOC2CCCCO2)c2ccc(C(=O)O)cc12 |
CC(C)=Cc1ccc(C#N)s1>[Al+3].[H-].[H-].[H-].[H-].[Li+].[Na+].C1CCOC1.[OH-].O>CC(C)=Cc1ccc(CN)s1 |
COc1cccc(-c2c(C)c(C#N)c3nc(C(C)(C)C)oc3c2Br)c1.CN(C)C1CCNC1>O=C([O-])O.CC(C)(C)[O-].Cc1ccccc1.[Na+].[Na+].CC(=O)[O-].CC(=O)[O-].O.[Pd+2]>COc1cccc(-c2c(C)c(C#N)c3nc(C(C)(C)C)oc3c2N2CCC(N(C)C)C2)c1 |
Cc1nc(C(F)(F)F)ccc1C(=O)Cl.COC(=O)C1(OC)CC(C)C(=O)C=C1O>CCN(CC)CC.CC#N.N#C[K]>COC(=O)C1(OC)CC(C)C(=O)C(C(=O)c2ccc(C(F)(F)F)nc2C)=C1O |
Nc1nc(Cl)cc(-c2ccncc2)n1.Nc1ccc(Oc2ccnc3[nH]ccc23)cc1F>O=C([O-])O.Cl.[Na+].O>Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)cc2F)cc(-c2ccncc2)n1 |
BrCc1ccccc1.OCc1nccn1Cc1cc(Cl)cc(Cl)c1>CCOC(C)=O.[H-].[Na+].CN(C)C=O>Clc1cc(Cl)cc(Cn2ccnc2COCc2ccccc2)c1 |
BrCc1nc2ccccc2o1.COC(=O)Nc1ccc(O)cc1C>CN(C)C=O.[Cl-].[H-].[NH4+].[Na+]>COC(=O)Nc1ccc(OCc2nc3ccccc3o2)cc1C |
O=c1cc(-c2ccncn2)nc2n1CCOCC2Br.N>>NC1COCCn2c1nc(-c1ccncn1)cc2=O |
Oc1ccc(C(F)(F)F)cc1-c1ccnn1C1CNC1.[Na+].CC(=O)O[BH-](OC(C)=O)OC(C)=O>C=O.CO.CC(=O)O.ClCCl>CN1CC(n2nccc2-c2cc(C(F)(F)F)ccc2O)C1 |
COCOc1ccc(N2CCCC2=O)cc1Cc1ccccc1>O=C(O)C(F)(F)F>O=C1CCCN1c1ccc(O)c(Cc2ccccc2)c1 |
CC(C)(C)OC(=O)N(CCc1noc(=O)[nH]1)Cc1ccc2cc(OCCCc3ccccc3)ccc2c1>C1COCCO1.Cl>O=c1[nH]c(CCNCc2ccc3cc(OCCCc4ccccc4)ccc3c2)no1 |
CC1CO1.c1cnc2ccc3cc[nH]c3c2c1>>CC(O)Cn1ccc2ccc3ncccc3c21 |
C#CC(=O)O.CC(C)=CCBr>O=C([O-])[O-].CC(C)=O.[K+].[K+]>C#CC(=O)OCC=C(C)C |
CC(C)(c1cc(-c2cccc(-c3ccccc3Br)c2)c2ncccc2c1)S(C)(=O)=O.CC(=O)c1ccc(B(O)O)cc1>CCOC(C)=O>CC(=O)c1ccc(-c2ccccc2-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1 |
CC(C)=CCCC(C)=CCBr.CCc1ccc(S)cc1>CO.[Na]>CCc1ccc(SCC=C(C)CCC=C(C)C)cc1 |
CC(C)N.O=C(O)CCC(O)CCl>COc1ccc(CCN)cc1OC.O=C(O)C(O)CCl>CC(C)NCC(O)CCC(=O)O |
Oc1ccc(Br)cc1.C#CC(C)(C)O>ClCCl.CCOC(=O)N=NC(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>C#CC(C)(C)Oc1ccc(Br)cc1 |
CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.Nc1ccccc1C(=O)Nc1ccc(Cl)cn1>CCN=C=NCCCN(C)C.CN(C)C=O.Cl>CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)CC1 |
Br.Cc1cc(CN)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2>[Na+].O=[N+]([O-])[O-].O>Cc1cc(CBr)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 |
ClCCCBr.O=Cc1ccc(O)cc1Cl>CC#N.[K+].[K+].O=C([O-])[O-]>O=Cc1ccc(OCCCCl)cc1Cl |
Cc1cc(F)ccc1CO.O=S(Cl)Cl>ClCCl>Cc1cc(F)ccc1CCl |
C=CCBr.CS(=O)(=O)c1cccc(C2CCNCC2)c1>>C=CCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1 |
Clc1ccc2ccc(CCCc3cccc(C4OCCO4)c3)nc2c1>C1CCOC1.CC(=O)O.CCOC(C)=O.O>O=Cc1cccc(CCCc2ccc3ccc(Cl)cc3n2)c1 |
Cn1c(C(=O)O)nc2c(N3CCOCC3)nc(-n3c(C4CC4)nc4ccccc43)nc21.CC(C)(O)C1CCNCC1>CCN(C(C)C)C(C)C.ClCCl.F[P-](F)(F)(F)(F)F.CN(C)C(On1nnc2cccnc21)=[N+](C)C>Cn1c(C(=O)N2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(C4CC4)nc4ccccc43)nc21 |
Fc1cc(Br)cc(CBr)c1.[K+].[C-]#N>C1COCCO1.CCO.O>N#CCc1cc(F)cc(Br)c1 |
O=C1c2ccccc2C(=O)N1Cc1nnc(-c2ncn3c2C2CCCN2C(=O)c2sccc2-3)o1>CN.CCO>NCc1nnc(-c2ncn3c2C2CCCN2C(=O)c2sccc2-3)o1 |
COC(=O)c1cnc(CC=O)cn1>[BH4-].CO.Cl.[Na+]>COC(=O)c1cnc(CCO)cn1 |
Cc1cc(C#Cc2ccc(Br)cn2)ccc1OCCO.OB(O)Oc1ccc(Cl)cc1>O=C([O-])O.C1COCCO1.[Na+]>Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCO |
COC(=O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccc(OCc7ccccc7)cc6)CC5)nc4s3)c(F)c2)C1>C1CCOC1.CCN(CC)CC.CO.ClCCl.[H][H].O.[Pd]>COC(=O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccc(O)cc6)CC5)nc4s3)c(F)c2)C1 |
CCOC(C)(OCC)P(=O)(OCC)C1CCCO1>CCO.C[Si](C)(C)Cl.ClCCl>CCOP(O)C1CCCO1 |
COC(=O)N1CCC(NC(=O)c2[nH]c(C)c(Cl)c2C#N)C(C)C1>[K+].NN.[OH-].O.O.OCCO>Cc1[nH]c(C(=O)NC2CCNCC2C)c(C#N)c1Cl |
COc1cc(C=O)cc(OC)c1OC.[Na+].COP(=O)([O-])OC>CO.O=C(O)C(F)(F)F.[Na+].C[O-]>COc1cc(C(O)P(=O)(OC)OC)cc(OC)c1OC |
Cc1cccc(-c2c(-c3ccncc3)nc(Cl)n(C)c2=O)c1.CC(C)(CN)C(N)c1ccccc1>CCO>Cl.Cc1cccc(-c2c(-c3ccncc3)nc(NCC(C)(C)C(N)c3ccccc3)n(C)c2=O)c1 |
CCOC(=O)C=Cc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccc(O)c(Cl)c2)cc1>C1CCOC1.CCO.Cl.[Na+].[OH-]>CC1(C)CC(=C(c2ccc(C=CC(=O)O)cc2)c2ccc(O)c(Cl)c2)CC(C)(C)C1 |
Cc1cc(Br)cnc1Br.CN(C)C1CCNC1>CCOC(C)=O.O.Cc1ccc(S(=O)(=O)O)cc1>Cc1cc(Br)cnc1N1CCC(N(C)C)C1 |
CCOC(=O)c1cccc(C2CCN(C(=O)OC(C)(C)C)CC2)n1>Cl.[Li+].C1CCOC1.[OH-].O.O>CC(C)(C)OC(=O)N1CCC(c2cccc(C(=O)O)n2)CC1 |
O=[N+]([O-])c1cc(Cl)ccc1COC1CCCCO1>CCO.[H][H]>Nc1cc(Cl)ccc1COC1CCCCO1 |
CSC(=NC#N)SC.CN(C)Cc1ccc2cc(CSCCN)oc2c1>CC#N>CSC(=NCCSCc1cc2ccc(CN(C)C)cc2o1)NC#N |
ClCCN1CCCC1.COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2c1ccc(O)cc1>Cl.[H-].[Na+].CN(C)C=O.O>COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2c1ccc(OCCN2CCCC2)cc1 |
BrCCc1ccccc1.Cn1c(Cl)cc(=O)n(C)c1=O.NCCO>CN(C)C=O.CCN(CC)CC.CC(C)O.ClC(Cl)Cl>Cn1c(N(CCO)CCc2ccccc2)cc(=O)n(C)c1=O |
Nc1nc2cc(Br)ccc2[nH]1.Fc1ccccn1>CC(=O)N(C)C.O.[Cs+].[Cs+].[Na+].[Br-].O=C([O-])[O-]>Nc1nc2ccc(Br)cc2n1-c1ccccn1 |
O=C(O)c1cc(I)ccc1F.[K+].CCOC(=O)CC(=O)[O-]>O=C(c1ncc[nH]1)c1ncc[nH]1.C1CCC2=NCCCN2CC1.C1CCOC1.CC#N.C[Si](C)(C)Cl>CCOC(=O)CC(=O)c1cc(I)ccc1F |
Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2nccc(-c3ccc(O)cc3)c2c1>O=C([O-])O.CCOC(C)=O.CO.Cl.[Na+].[Na+].C1CCOC1.[OH-].O>Cc1n[nH]cc1-c1ccc2nccc(-c3ccc(O)cc3)c2c1 |
CCCCCCCCCCC(CBr)CCCCCCCC.COC(=O)OC>CC(Br)Br.[Mg].C1CCOC1>CCCCCCCCCCC(CCCCCCCC)CC(=O)OC |
CN.COC(=O)c1cccc(O)c1>CO>CNC(=O)c1cccc(O)c1 |
F.O=C(OCc1ccccc1)N1CCC2(CC1)CO2>O=C([O-])O.ClCCl.[Na+].c1ccncc1>O=C(OCc1ccccc1)N1CCC(F)(CO)CC1 |
O=C(OCc1ccccc1)N1CCNCC1.CC(C)(C)OC(=O)N1CCC(=O)CC1>CC(=O)O.CO>CC(C)(C)OC(=O)N1CCC(N2CCN(C(=O)OCc3ccccc3)CC2)CC1 |
COc1cc([N+](=O)[O-])c(C)cc1N.FC(F)(F)c1cc(Cl)nc(-c2cccnc2)n1>>COc1cc([N+](=O)[O-])c(C)cc1Nc1cc(C(F)(F)F)nc(-c2cccnc2)n1 |
O=C(N1CCC(O)CC1)C12CC(c3ccccc31)c1ccc(Cl)cc12>[Al+3].CCOCC.[H-].[H-].[H-].[H-].[Li+]>OC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1 |
CCCC[Sn](Cl)(CCCC)CCCC.Cc1nc(-c2ccccc2)cs1>[Li]CCCC.C1CCOC1>CCCC[Sn](CCCC)(CCCC)c1sc(C)nc1-c1ccccc1 |
CCC#Cc1ccc(F)cc1OCOC>CC(C)=O.Cl>CCC#Cc1ccc(F)cc1O |
Cc1cnc2c(c1)C(=O)CCC2>[BH4-].CO.[Na+].O>Cc1cnc2c(c1)C(O)CCC2 |
OCCc1nccn1CCCc1cccc(OCc2ccccc2)c1>[C].[Pd]>OCCc1nccn1CCCc1cccc(O)c1 |
Fc1ccc(Cc2ccsc2I)cc1.C[Mg+].[Br-]>>Cc1sccc1Cc1ccc(F)cc1 |
ClCc1ccc2ccccc2n1.O=[N+]([O-])c1ccc(O)cc1>[H-].[Na+].CN(C)C=O>O=[N+]([O-])c1ccc(OCc2ccc3ccccc3n2)cc1 |
Cc1cc(-c2ccccc2)cc([N+](=O)[O-])c1N>CCOC(C)=O.[C].CCCCCC.[Pd]>Cc1cc(-c2ccccc2)cc(N)c1N |
CC(=O)OCCn1ncc2ccc3occc3c21>[Al+3].CO.[H-].[H-].[H-].[H-].[Li+].[Mg+2].[Na+].O=S(=O)([O-])[O-].C1CCOC1.[OH-].O>OCCn1ncc2ccc3occc3c21 |
COC(=O)C=C(CCl)OC.COC(=O)CC(=O)OC>>COC(=O)C=C(CC(C(=O)OC)C(=O)OC)OC |
COc1ccc(CN2CC(C)C3OC(=O)NC3C2)cc1>CO.[H][H].[OH-].[OH-].[Pd+2]>CC1CNCC2NC(=O)OC12 |
O=C(O)Cc1cccc([N+](=O)[O-])c1>B.C1CCOC1.CO>O=[N+]([O-])c1cccc(CCO)c1 |
CI.CCOC(=O)c1cnc(-c2ccccc2)[nH]1>CN(C)C=O.[Cl-].[H-].[NH4+].[Na+].O>CCOC(=O)c1cn(C)c(-c2ccccc2)n1 |
O=[N+]([O-])c1ccc(C2CC2)cc1F.NC1CCN(C2CCOCC2)CC1>CN(C)C=O.CCN(C(C)C)C(C)C.Cl.Cl>O=[N+]([O-])c1ccc(C2CC2)cc1NC1CCN(C2CCOCC2)CC1 |
Fc1ccc(-c2csc3cc(OCCCCBr)ccc23)cc1.CCNCCOC>>CCN(CCCCOc1ccc2c(-c3ccc(F)cc3)csc2c1)CCOC |
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This is the pre-training dataset we used to train our ChemBART model in the paper ChemBART (arXiv:2601.02915)
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