product
stringlengths 1
871
| reactant
stringlengths 4
2.28k
|
|---|---|
COc1ccc2c(c1O)C[C@@H](c1ccccc1)O[C@H]2CN.Cl | COc1ccc2c(c1OCc1ccccc1)C[C@@H](c1ccccc1)O[C@H]2CN.Cl |
Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2c(-c3ccc(F)cc3)csc2n1 | CCN(C(C)C)C(C)C.Nc1nc(N2CCNCC2)c2c(-c3ccc(F)cc3)csc2n1.O=C(Cl)COc1ccc(Cl)cc1 |
O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 | CCN(CC)CC.Cl.O=C1C2CC3CC1CC(C(=O)Cl)(C3)C2.O=S(=O)([O-])C(F)(F)CO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
COc1ccc(-c2ccc3n2CCN=C3C)cc1OC.O=C(O)/C=C/C(=O)O | COc1ccc(-c2cccn2CCNC(C)=O)cc1OC.O=C(O)/C=C/C(=O)O.O=P(Cl)(Cl)Cl.[Na+].[Na+].[OH-].[OH-] |
COCCOCC(C)(C)c1ccc(N)cc1[N+](=O)[O-] | COCCOCC(C)(C)c1ccc(N)cc1.O=[N+]([O-])[O-].[K+] |
CC(C)c1cccc(C2(NC[C@@H](O)[C@@H](N)Cc3cc(F)cc(F)c3)CCCCC2)c1.Cl.Cl | CC(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)CCCCC2)c1.Cl.O=C(O)C(F)(F)F |
Cc1cccc(-n2nc3c4ccccc4n(Cc4ccc(-c5cscn5)nc4)nc-3c2=O)c1C | CN[C@@H]1CCCC[C@H]1NC.Cc1cccc(I)c1C.O=P([O-])([O-])[O-].O=c1[nH]nc2c3ccccc3n(Cc3ccc(-c4cscn4)nc3)nc1-2.[K+].[K+].[K+] |
CC(C)CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2Cl)n1 | CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2Cl)c(-c2ccnc(Cl)n2)s1.CC(C)CN |
COc1ccc(COC(CCc2ccc(-c3ccccc3)cc2)C(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)cc1 | CC(C)(C)OC(=O)C(CCO[Si](C)(C)C(C)(C)C)C(O)CCc1ccc(-c2ccccc2)cc1.COc1ccc(COC(=N)C(Cl)(Cl)Cl)cc1 |
COc1nc2cc(Cl)ccc2nc1NC(=O)N1CCN(c2ccccc2C#N)CC1 | CCOC(=O)Nc1nc2ccc(Cl)cc2nc1OC.N#Cc1ccccc1N1CCNCC1 |
CC(C)(C)OC(=O)C(Cc1ccccn1)N=Cc1cscn1 | CC(C)(C)OC(=O)C(N)Cc1ccccn1.O=Cc1cscn1 |
CCCc1nc2ccccc2n1Cc1ccc2c(c1)COc1cc(F)c(F)cc1/C2=C(\C)C#N | C/C(C#N)=C1/c2ccc(CBr)cc2COc2cc(F)c(F)cc21.CCCc1nc2ccccc2[nH]1 |
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc3ccccc3)ccc12.Cl | C(=NC1CCCCC1)=NC1CCCCC1.CO.Cc1cc(=O)oc2cc(N)ccc12.Cl.N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O |
COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)C(F)C3)c2c1 | CC(=O)O[BH-](OC(C)=O)OC(C)=O.COc1ccc2ncc(=O)n(CCN3CCC(=O)C(F)C3)c2c1.NCc1cc2c(cn1)OCCO2.O=C([O-])O.[Na+].[Na+] |
COC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1 | CCOC(=O)CBr.O=C([O-])[O-].O=c1c(-c2ccccc2)coc2cc(O)ccc12.[K+].[K+] |
O=C=Nc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2 | Nc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2.O=C(NCCO)Nc1ccc2c(c1)C(c1ccccc1F)=NCc1nncn1-2 |
C#CCNC1CCN(C(=O)C(F)(F)F)CC1 | C#CCBr.CN(C)C=O.NC1CCN(C(=O)C(F)(F)F)CC1.O=C([O-])[O-].[K+].[K+] |
COc1cc(CC(=O)O)c(CN(C(C)=O)c2ccccc2)cc1OC | COC(=O)Cc1cc(OC)c(OC)cc1CN(C(C)=O)c1ccccc1.[Li+].[OH-] |
CN(C)CCSc1c(Cl)cc2c([nH]c3cnccc32)c1[N+](=O)[O-] | CN(C)CCS.Cl.O.O=[N+]([O-])c1c(F)c(Cl)cc2c1[nH]c1cnccc12.O=[N+]([O-])c1c(F)c(Cl)cc2c1[nH]c1cnccc12.[Li]CCCC |
C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCN.Cl |
O=C(NC[C@H](NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1Cl)C(=O)O)c1cccs1 | COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1Cl.Cl.O.[Li+].[OH-] |
O=Cc1cnc(-c2ccc(Cl)cc2)[se]1 | NC(=[Se])c1ccc(Cl)cc1.O=C([O-])[O-].O=CC(Cl)C=O.[Mg+2] |
Cc1ccc(N2CCC(N)CC2)nc1.Cl.Cl | C1CCOC1.CO.Cc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)nc1.Cl |
O=c1cnc2cccc(Br)c2[nH]1 | CCOC(=O)CNc1cccc(Br)c1N.O=C1CNc2cccc(Br)c2N1.OO.[Na+].[OH-] |
CC1(C)NC(=O)N(c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)C1=O | COC(=O)C(C)(C)NC(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1.Cl.[Na+].[OH-] |
CCOC(=O)Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1 | CCOC(=O)Cc1ccc(N)c(N)c1.O.O=Cc1ccc(Cl)s1.O=S([O-])OS(=O)[O-].[Na+].[Na+] |
CSc1cccc(C(F)(F)F)c1C(=O)O | COc1cc(C(F)(F)F)cc(SC)c1C(=O)O.CSSC.O=C(O)c1ccccc1C(F)(F)F |
O=C1NC(=S)C(=Cc2cc(O)c(O)c([N+](=O)[O-])c2)S1 | C1CCNCC1.O=C1NC(=S)CS1.O=Cc1cc(O)c(O)c([N+](=O)[O-])c1 |
O=C(c1nc2ccccc2s1)N1CCOC2(CCN(CCCCCCCCCO)CC2)C1 | CCN(CC)CC.O=C(c1nc2ccccc2s1)N1CCOC2(CCNCC2)C1.OCCCCCCCCCBr |
CN1CCCN=C1NCCC(c1ccccc1)c1ccccc1.I | CSC1=NCCCN1C.Cl.I.NCCC(c1ccccc1)c1ccccc1 |
CC(=O)c1ccc(Cn2ncc(NC(=O)c3ncoc3-c3cccc(Cl)c3)n2)s1 | CC1(c2ccc(Cn3ncc(N)n3)s2)OCCO1.O=C(O)c1ncoc1-c1cccc(Cl)c1 |
CCOC(=O)c1cn(-c2ccc(O)cc2)[nH]c1=O | CCOC(=O)c1cn(-c2ccc(N)cc2)[nH]c1=O.O=N[O-].[Na+] |
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2ccn(C)c2cc1-c1ccccn1 | CCN(C(C)C)C(C)C.C[C@H](N)c1nc2ccn(C)c2cc1-c1ccccn1.Cl.N#Cc1c(N)nc(N)nc1Cl |
CC(=O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cccc2s1 | COCOc1c(-c2cccc3sc(C(C)=O)cc23)cc(C(C)(C)C)cc1C(C)(C)C.Cl |
N#CC=C1c2ccccc2-c2ccc3c(c21)CCO3 | CCOCC.CCOP(=O)(CC#N)OCC.O=C1c2ccccc2-c2ccc3c(c21)CCO3.[H-].[Na+] |
CC1(C)C(O)C(C)(C)C1O | CC1(C)C(=O)C(C)(C)C1=O |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]13OC(C)=O.CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C |
CCOC(=O)c1sc(NC(=O)NN)nc1C | CCOC(=O)c1sc(N)nc1C.NN.O.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.c1ccncc1 |
Cc1cc(-c2ccc(C(F)(F)F)c(C)c2)nc(-n2cnc(Br)c2)n1 | Brc1c[nH]cn1.Cc1cc(-c2ccc(C(F)(F)F)c(C)c2)nc(Cl)n1 |
CCCN(C(=O)Nc1ccc(OC)cc1)c1ccc2nc(N[C@@H]3CCc4ccccc43)ccc2c1 | C=CCN(C(=O)Nc1ccc(OC)cc1)c1ccc2nc(N[C@@H]3CCc4ccccc43)ccc2c1 |
Nc1nc(C(=NO)C(=O)O)cs1 | CCOC(=O)C(=NO)c1csc(N)n1.Cl.[Na+].[OH-] |
CCN(CC)NC(C)=O | CC(=O)OC(C)=O.CCN(N)CC.c1ccccc1 |
Cl.O=C(Cl)Cc1csc(NC(=O)OCC(Cl)(Cl)Cl)n1 | ClP(Cl)(Cl)(Cl)Cl.O=C(O)Cc1csc(NC(=O)OCC(Cl)(Cl)Cl)n1 |
CCCCOC(=O)[C@@H]1NC(=O)[C@@H]1N1C(=O)c2ccccc2C1=O | CCCCOC(=O)[C@H]1[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1C(c1ccccc1)c1ccccc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O=P([O-])([O-])O.O=S(=O)([O-])OOS(=O)(=O)[O-].[K+].[K+].[Na+].[Na+] |
CCOC(=O)CCc1nnc(-c2ccc(F)c(F)c2)o1 | CCOC(=O)CCC(=O)NNC(=O)c1ccc(F)c(F)c1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.c1ccncc1 |
COc1cc(CC(C)(C)C)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 | CC(C)(C)C[Zn+].COc1cc(Cl)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.[I-] |
Cc1ccc(S(=O)(=O)NO)o1 | CCCCCC.Cc1ccc(S(=O)(=O)Cl)o1.NO.O |
NC[C@@H](c1ccc(OCc2ccccc2)cc1)[C@@H]1CCCC[C@@H]1O | C1CCOC1.O.O=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1ccc(OCc2ccccc2)cc1.[Al+3].[H-].[H-].[H-].[H-].[Li+] |
CCOC(=O)c1nc2ccccn2c1Cc1cc(Br)ccc1OC | CCOC(=O)C(=O)C(Br)Cc1cc(Br)ccc1OC.CCOC(=O)CCc1cc(Br)ccc1OC.Nc1cnccn1.O=C([O-])[O-].[K+].[K+] |
CCCCCCCCCCCCc1ccc2oc(-c3ccccc3O)nc2c1 | CCCCCCCCCCCCc1ccc(O)c(N)c1.NC(=O)c1ccccc1O |
CN(C)c1cc([N+](=O)[O-])ccc1F | CI.CN(C)C=O.Nc1cc([N+](=O)[O-])ccc1F.O.O=C([O-])[O-].[K+].[K+] |
N#CNC(=NCCc1ccccc1)c1ccsc1 | COC(=NC#N)c1ccsc1.NCCc1ccccc1 |
CCCCCCCCCCCCCCCc1ccc(CO)c(O)c1 | C=O.CCCCCCCCCCCCCCCc1cccc(O)c1.Cl |
CC(C)OC(=O)CC(=O)CC(O)C=Cc1ccccc1 | C=C1CC(=O)O1.CC(C)O.Cl.O=CC=Cc1ccccc1.O=S(=O)([O-])[O-].[Mg+2] |
Cl | CCOC(=O)C(=O)Nc1ccc(Cl)c(C#N)c1[N+](=O)[O-].CN(C)C=O.N |
COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCC(=O)O | CCOC(=O)CCCCCCBr.COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1O |
COC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C | C=C(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F.CCN(CC)CC.CCOC(C)=O.COC(=O)c1ccc(C(Cl)=NO)cc1C |
CC(N)c1ccon1.Cl | CC(NS(=O)C(C)(C)C)c1ccon1.Cl |
COC(=O)C(CC(C)=CCc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)P(=O)(OC)OC | C1CCOC1.C1CCOC1.CCOC(C)=O.COP(=O)(O)C(C)(C)C(=O)[O-].COc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=C(C)CBr)C(=O)OC2.[Cl-].[NH4+] |
COC(=O)Oc1cc(Nc2ncnc3cc(O)c(OC)cc23)c(F)cc1C | COC(=O)Oc1cc(Nc2ncnc3cc(OCc4ccccc4)c(OC)cc23)c(F)cc1C.[H][H] |
Cn1c(CC2CCCCC2)ncc(Br)c1=O | Cn1c(Cl)ncc(Br)c1=O.[Br-].[Zn+]CC1CCCCC1 |
CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(O)(C3CCOCC3)CC2)c2ncnn12 | CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(=O)CC2)c2ncnn12.Cl.ClC1CCOCC1.ClC1CCOCC1.[Mg] |
CCOC(=O)c1c(N=C(C)OCC)sc2c1CCN(C)C2 | CC(=O)OC(C)=O.CCOC(=O)c1c(N)sc2c1CCNC2.CCOC(C)(OCC)OCC |
COC(=O)c1sc2cnc(S(C)=O)nc2c1-c1cnn(C)c1 | COC(=O)c1sc2cnc(SC)nc2c1-c1cnn(C)c1.OO.Oc1ccccc1 |
CC(=O)NCc1cccc(C(C)=O)c1 | CC(=O)NCc1cccc(C#N)c1.CCOCC.C[Mg]Br.Cl.O |
COC(=O)c1cccc(-c2sc(NC(=O)c3c(F)cccc3F)nc2C(=O)OC)c1 | C=CCOc1ccc(C(F)(F)F)cc1-c1sc(NC(=O)c2c(F)cccc2F)nc1C(=O)OC.COC(=O)c1cccc(C=O)c1 |
COc1ccc(-c2cccc3c2OC(CN)C3)c(OC)c1 | COc1ccc(-c2cccc3c2OC(CN=[N+]=[N-])C3)c(OC)c1.COc1ccc(-c2cccc3c2OC(COS(=O)(=O)c2ccc(C)cc2)C3)c(OC)c1.[N-]=[N+]=[N-].[N-]=[N+]=[N-].[Na+] |
COc1cccc(-n2ccc3ccc(Cl)cc32)c1 | COc1cccc(I)c1.Clc1ccc2cc[nH]c2c1 |
O=C(CN1CCc2cc(Br)ccc2C1c1ccccc1Cl)N1CCN(C2CCC2)CC1 | CC(N)=O.Cl.ClC1CN(C2CCC2)CCN1.Clc1ccccc1C1NCCc2cc(Br)ccc21.O=C([O-])[O-].[I-].[K+].[K+].[Na+] |
Cc1nc(C#Cc2cccc(Cl)c2)cn1-c1cccc(=O)n1C | CI.Cc1nc(C#Cc2cccc(Cl)c2)cn1-c1cccc(O)n1 |
CC(C)C1NCCCO1 | Cc1ccccc1.NCCCO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Mg+2].[Mg+2] |
C=CC(=O)OOC(C)(CC)NC(=O)Nc1ccccc1 | C=CC(=O)OOC(C)(N)CC.O=C=Nc1ccccc1 |
COc1ccc(CNc2cc3c(Nc4ccc(F)c(Br)c4)ncnc3cn2)cc1 | COc1ccc(CN)cc1.Fc1cc2c(Nc3ccc(F)c(Br)c3)ncnc2cn1 |
O=C([O-])C(=O)Nc1ccc(Cl)cn1.[Li+] | COC(=O)C(=O)Nc1ccc(Cl)cn1.O.[Li+].[OH-] |
CCc1cc(C23CCCN2CCC3)on1 | C#CC12CCCN1CCC2.CCC[N+](=O)[O-].O=C=Nc1ccccc1 |
CCOC(=O)CCC1CN(C(C)=O)c2c1c(C)c(Br)c(C)c2[N+](=O)[O-] | CCOC(=O)CCC1CN(C(C)=O)c2cc(C)c(Br)c(C)c21.O=S(=O)(O)O.O=[N+]([O-])O |
CNCc1cn(S(=O)(=O)c2ccccc2)c(-c2ccccc2)c1F.Cl | CN.CO.Cl.O=C([O-])O.O=Cc1cn(S(=O)(=O)c2ccccc2)c(-c2ccccc2)c1F.[BH4-].[Na+].[Na+] |
C=CC(=O)OCCCCOCC(O)COC(=O)COc1ccc(F)c2c(=O)c3ccccc3sc12 | C(OCC1CO1)C1CO1.C=CC(=O)OCCCCO.CC#N.O=C(O)COc1ccc(F)c2c(=O)c3ccccc3sc12 |
C[C@H]1COCCN1c1ccnc(-c2ccc(NC(=O)NCCO)cc2)n1 | CC1(C)OB(c2ccc(NC(=O)NCCO)cc2)OC1(C)C.CC1(C)OB(c2ccc(NC(=O)NCCO)cc2)OC1(C)C.C[C@H]1COCCN1c1ccnc(Cl)n1.C[C@H]1COCCN1c1ccnc(Cl)n1 |
CCOC(=O)[C@@H](CCC(=O)c1ccc(F)cc1)NC(=O)OC(C)(C)C | CCOC(=O)[C@H]1CCC(=O)N1C(=O)OC(C)(C)C.Fc1ccc([Mg]Br)cc1.[Cl-].[NH4+] |
Cc1c(N)c(C#N)cc(F)c1F | CSCc1c(N)c(C#N)cc(F)c1F.O |
COC(=O)[C@@H](Cc1ccccc1)NCCN | COC(=O)[C@@H](Cc1ccccc1)NCCNC(=O)OC(C)(C)C.O=C(O)C(F)(F)F |
C=C1c2cc(C(=O)O)ccc2CCC1n1ccnc1 | C=C1c2cc(C(=O)OCC)ccc2CCC1n1ccnc1.CCO.[Na+].[OH-] |
C=CCCCC.CC(C)C1CC2C=CC1C2 | C=CCCCC.CC(C)C1CC2C=CC1C2.CC[Al+]CC.[I-] |
CC1N=C(NNC(=O)CO)NN=C1c1ccccc1 | Cc1nc(NNC(=O)CO)nnc1-c1ccccc1.[BH4-].[Na+] |
CS(=O)(=O)c1ccccc1-c1ccc2[nH]c(CBr)nc2c1 | CCOC(=N)CBr.CS(=O)(=O)c1ccccc1-c1ccc(N)c(N)c1.Cl |
Cc1cc(F)ccc1-c1cc(N2CC(C)NCC2C)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cc1cc(F)ccc1-c1cc(Cl)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccccc1.[Na+].[OH-] |
CCN(CC)CCN1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)C2CCCCC2)C1c1ccc(C#N)cc1 | CC1=C(C(=O)C2CCCCC2)C(c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1.CCN(CC)CCBr.[H-].[Na+] |
CCCCCCCCOc1ccc(-c2ccc(-c3cccc(F)n3)cc2)cc1 | CCCCCCCCOc1ccc(-c2ccc(Br)cc2)cc1.Fc1cccc(F)n1.[Li]CCCC |
Fc1cccc(COc2nnc(SCc3ccc(Cl)cc3Cl)n2-c2cccc(Cl)c2)c1F | C[O-].Fc1cccc(CBr)c1F.Fc1cccc(Cl)c1COc1nnc(SCc2c(F)cccc2Cl)n1-c1ccccc1C(F)(F)F.Oc1nnc(SCc2ccc(Cl)cc2Cl)n1-c1cccc(Cl)c1.[Na+] |
COC1c2cccc3cccc(c23)CC1NC(C)=O | CC(=O)NC1Cc2cccc3cccc(c23)C1O.CI.[H-].[Na+] |
O=C(O)c1cnn2ccc(Br)cc12 | CCOC(=O)c1cnn2ccc(Br)cc12.Cl.[K+].[OH-] |
COc1ccc(-c2nc3c(N4CCN(Cc5cccnc5)CC4)c(Br)cnc3[nH]2)cc1 | COc1ccc(C=O)cc1.Nc1ncc(Br)c(N2CCN(Cc3cccnc3)CC2)c1[N+](=O)[O-].O=S([O-])S(=O)[O-].[Na+].[Na+] |
Cc1cc(C)c(CN2CCOc3ccc(C(=O)O)c(C)c3C2=O)c(OCc2ccccc2)n1 | COC(=O)c1ccc2c(c1C)C(=O)NCCO2.Cc1cc(C)c(CCl)c(OCc2ccccc2)n1.O.[H-].[Na+] |
CC(C)N1CCN(c2c(O)c(=[N+]3CCN(C(C)C)CC3)c2=O)CC1.[OH-] | CC(C)N1CCNCC1.O=c1c(Nc2ccccc2)c(O)c1=Nc1ccccc1 |
C=C(c1ccccc1)N1C(=O)C[C@H]2CC3(CCNCC3)c3ccccc3[C@H]21 | O.O=C1C[C@H]2CC3(CCNCC3)c3ccccc3[C@H]2N1[C@H](CO)c1ccccc1.[Li+].[OH-] |
C=CCCCCCCCCCOc1ccc(C=O)cc1 | C=CCCCCCCCCCBr.O=C([O-])[O-].O=Cc1ccc(O)cc1.[I-].[I-].[K+].[K+].[K+] |
COc1cc2c(cc1OC)CN(c1c(C)c(C)c3c(c1C)C(c1ccc(C)cc1)C(C)(C)O3)C2.Cl | COc1cc2c(cc1OC)CN(c1c(C)c(C)c3c(c1C)C(c1ccc(C)cc1)C(C)(C)O3)C2.Cl |
COC(=O)C1=COC[C@@H]2C(C)CC[C@H]12 | COC(=O)C1=CO[C@@H](OC(C)=O)[C@H]2C(COC(C)=O)=CC[C@H]12.[H][H] |
C=C(C)C(=O)OCCOC(=O)OC(C)Cl | C=C(C)C(=O)OCCO.CC(Cl)OC(=O)Cl.c1ccncc1 |
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dataset description
We downloaded open-reaction-database(ORD) dataset from here. As a preprocess, we removed overlapping data and canonicalized them using RDKit. We used the following function to canonicalize the data and removed some SMILES that cannot be read by RDKit.
from rdkit import Chem
def canonicalize(mol):
mol = Chem.MolToSmiles(Chem.MolFromSmiles(mol),True)
return mol
We randomly split the preprocessed data into train, validation and test. The ratio is 8:1:1.
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