text stringlengths 117 2.34k | input stringlengths 117 2.34k | output stringclasses 1
value | answer_choices sequencelengths 0 0 | correct_output_index float64 |
|---|---|---|---|---|
The RXNSMILES CCN(CC)CC.CCOCC.CS(=O)(=O)Cl.OCCCBr>>CS(=O)(=O)OCCCBr has the reaction educts CCN(CC)CC, CCOCC, CS(=O)(=O)Cl, and OCCCBr and the products CS(=O)(=O)OCCCBr. | The RXNSMILES CCN(CC)CC.CCOCC.CS(=O)(=O)Cl.OCCCBr>>CS(=O)(=O)OCCCBr has the reaction educts CCN(CC)CC, CCOCC, CS(=O)(=O)Cl, and OCCCBr and the products CS(=O)(=O)OCCCBr. | [] | null | |
The reaction SMILES string C(=NC1CCCCC1)=NC1CCCCC1.CCOC(C)=O.CCSc1ccc2c(c1)C(CC(=O)O)=Cc1ccccc1N2C.O=[N+]([O-])c1ccc(O)cc1>>CCSc1ccc2c(c1C)C(C(=O)Oc1ccc([N+](=O)[O-])cc1)=Cc1ccccc1N2C has the reaction educts C(=NC1CCCCC1)=NC1CCCCC1, CCOC(C)=O, CCSc1ccc2c(c1)C(CC(=O)O)=Cc1ccccc1N2C, and O=[N+]([O-])c1ccc(O)cc1 and the r... | The reaction SMILES string C(=NC1CCCCC1)=NC1CCCCC1.CCOC(C)=O.CCSc1ccc2c(c1)C(CC(=O)O)=Cc1ccccc1N2C.O=[N+]([O-])c1ccc(O)cc1>>CCSc1ccc2c(c1C)C(C(=O)Oc1ccc([N+](=O)[O-])cc1)=Cc1ccccc1N2C has the reaction educts C(=NC1CCCCC1)=NC1CCCCC1, CCOC(C)=O, CCSc1ccc2c(c1)C(CC(=O)O)=Cc1ccccc1N2C, and O=[N+]([O-])c1ccc(O)cc1 and the r... | [] | null | |
The reaction SMILES (RXNSMILES) CC(=O)C1CC1.CC(C)(C)NNC(C)(C#N)C1CC1.O=C1CCCCCC1>>CC(C)(C)NNC1(C#N)CCCCCC1 has the educts CC(=O)C1CC1, CC(C)(C)NNC(C)(C#N)C1CC1, and O=C1CCCCCC1 and the products CC(C)(C)NNC1(C#N)CCCCCC1. | The reaction SMILES (RXNSMILES) CC(=O)C1CC1.CC(C)(C)NNC(C)(C#N)C1CC1.O=C1CCCCCC1>>CC(C)(C)NNC1(C#N)CCCCCC1 has the educts CC(=O)C1CC1, CC(C)(C)NNC(C)(C#N)C1CC1, and O=C1CCCCCC1 and the products CC(C)(C)NNC1(C#N)CCCCCC1. | [] | null | |
The reaction SMILES Nc1ccc(C(=O)O)cc1.O=C(Cl)C1CCC1>>O=C(O)c1ccc(NC(=O)C2CCC2)cc1 has the starting materials Nc1ccc(C(=O)O)cc1 and O=C(Cl)C1CCC1 and the reaction products O=C(O)c1ccc(NC(=O)C2CCC2)cc1. | The reaction SMILES Nc1ccc(C(=O)O)cc1.O=C(Cl)C1CCC1>>O=C(O)c1ccc(NC(=O)C2CCC2)cc1 has the starting materials Nc1ccc(C(=O)O)cc1 and O=C(Cl)C1CCC1 and the reaction products O=C(O)c1ccc(NC(=O)C2CCC2)cc1. | [] | null | |
The RXNSMILES Nc1ccc(C(=O)O)c([N+](=O)[O-])c1.O=C(Cl)C1CCC1>>O=C(O)c1ccc(NC(=O)C2CCC2)cc1[N+](=O)[O-] has the reaction educts Nc1ccc(C(=O)O)c([N+](=O)[O-])c1 and O=C(Cl)C1CCC1 and the reaction products O=C(O)c1ccc(NC(=O)C2CCC2)cc1[N+](=O)[O-]. | The RXNSMILES Nc1ccc(C(=O)O)c([N+](=O)[O-])c1.O=C(Cl)C1CCC1>>O=C(O)c1ccc(NC(=O)C2CCC2)cc1[N+](=O)[O-] has the reaction educts Nc1ccc(C(=O)O)c([N+](=O)[O-])c1 and O=C(Cl)C1CCC1 and the reaction products O=C(O)c1ccc(NC(=O)C2CCC2)cc1[N+](=O)[O-]. | [] | null | |
The reaction SMILES C=O.CC(C)C(C(N)=S)c1ccccn1.CCNCC.CO>>CCN(CC)CNC(=S)C(c1ccccn1)C(C)C has the starting materials C=O, CC(C)C(C(N)=S)c1ccccn1, CCNCC, and CO and the reaction products CCN(CC)CNC(=S)C(c1ccccn1)C(C)C. | The reaction SMILES C=O.CC(C)C(C(N)=S)c1ccccn1.CCNCC.CO>>CCN(CC)CNC(=S)C(c1ccccn1)C(C)C has the starting materials C=O, CC(C)C(C(N)=S)c1ccccn1, CCNCC, and CO and the reaction products CCN(CC)CNC(=S)C(c1ccccn1)C(C)C. | [] | null | |
The reaction SMILES CC(=O)C(CC(C)C)=NO.CC(=O)CCC(C)C.CC(=O)O.N=C=O.O=NCl.[Zn]>>Cc1nc(CC(C)C)c(C)nc1CC(C)C has the educts CC(=O)C(CC(C)C)=NO, CC(=O)CCC(C)C, CC(=O)O, N=C=O, O=NCl, and [Zn] and the reaction products Cc1nc(CC(C)C)c(C)nc1CC(C)C. | The reaction SMILES CC(=O)C(CC(C)C)=NO.CC(=O)CCC(C)C.CC(=O)O.N=C=O.O=NCl.[Zn]>>Cc1nc(CC(C)C)c(C)nc1CC(C)C has the educts CC(=O)C(CC(C)C)=NO, CC(=O)CCC(C)C, CC(=O)O, N=C=O, O=NCl, and [Zn] and the reaction products Cc1nc(CC(C)C)c(C)nc1CC(C)C. | [] | null | |
The reaction SMILES (RXNSMILES) CC(C)N.CO.O=C1CCC(c2ccc(OCC3CO3)cc2)=NN1>>CC(C)NCC(O)COc1ccc(C2=NNC(=O)CC2)cc1 has the starting materials CC(C)N, CO, and O=C1CCC(c2ccc(OCC3CO3)cc2)=NN1 and the reaction products CC(C)NCC(O)COc1ccc(C2=NNC(=O)CC2)cc1. | The reaction SMILES (RXNSMILES) CC(C)N.CO.O=C1CCC(c2ccc(OCC3CO3)cc2)=NN1>>CC(C)NCC(O)COc1ccc(C2=NNC(=O)CC2)cc1 has the starting materials CC(C)N, CO, and O=C1CCC(c2ccc(OCC3CO3)cc2)=NN1 and the reaction products CC(C)NCC(O)COc1ccc(C2=NNC(=O)CC2)cc1. | [] | null | |
The reaction SMILES (RXNSMILES) CO.Cl.O=C(O)CCC(=O)c1ccccc1O>>COC(=O)CCC(=O)c1ccccc1O has the starting materials CO, Cl, and O=C(O)CCC(=O)c1ccccc1O and the reaction products COC(=O)CCC(=O)c1ccccc1O. | The reaction SMILES (RXNSMILES) CO.Cl.O=C(O)CCC(=O)c1ccccc1O>>COC(=O)CCC(=O)c1ccccc1O has the starting materials CO, Cl, and O=C(O)CCC(=O)c1ccccc1O and the reaction products COC(=O)CCC(=O)c1ccccc1O. | [] | null | |
The reaction SMILES string N#Cc1ccc(C(=O)CCC(=O)O)cc1[N+](=O)[O-].[NH4+].[OH-]>>N#Cc1ccc(C(=O)CCC(=O)O)cc1N has the starting materials N#Cc1ccc(C(=O)CCC(=O)O)cc1[N+](=O)[O-], [NH4+], and [OH-] and the reaction products N#Cc1ccc(C(=O)CCC(=O)O)cc1N. | The reaction SMILES string N#Cc1ccc(C(=O)CCC(=O)O)cc1[N+](=O)[O-].[NH4+].[OH-]>>N#Cc1ccc(C(=O)CCC(=O)O)cc1N has the starting materials N#Cc1ccc(C(=O)CCC(=O)O)cc1[N+](=O)[O-], [NH4+], and [OH-] and the reaction products N#Cc1ccc(C(=O)CCC(=O)O)cc1N. | [] | null | |
The reaction SMILES C1COCCO1.CC(C)C[Al+]CC(C)C.CO.COC(=O)c1cc(OC)c(Cc2cnc(N)nc2N)c(OC)c1.O.[H-]>>COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO has the reaction educts C1COCCO1, CC(C)C[Al+]CC(C)C, CO, COC(=O)c1cc(OC)c(Cc2cnc(N)nc2N)c(OC)c1, O, and [H-] and the products COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO. | The reaction SMILES C1COCCO1.CC(C)C[Al+]CC(C)C.CO.COC(=O)c1cc(OC)c(Cc2cnc(N)nc2N)c(OC)c1.O.[H-]>>COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO has the reaction educts C1COCCO1, CC(C)C[Al+]CC(C)C, CO, COC(=O)c1cc(OC)c(Cc2cnc(N)nc2N)c(OC)c1, O, and [H-] and the products COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO. | [] | null | |
The RXNSMILES COc1ccc(NC=O)c(CCc2cccc[n+]2C)c1.C[n+]1ccccc1C=Cc1ccccc1[N+](=O)[O-].[I-]>>COc1ccc(NC=O)c(CCC2CCCCN2C)c1 has the starting materials COc1ccc(NC=O)c(CCc2cccc[n+]2C)c1, C[n+]1ccccc1C=Cc1ccccc1[N+](=O)[O-], and [I-] and the products COc1ccc(NC=O)c(CCC2CCCCN2C)c1. | The RXNSMILES COc1ccc(NC=O)c(CCc2cccc[n+]2C)c1.C[n+]1ccccc1C=Cc1ccccc1[N+](=O)[O-].[I-]>>COc1ccc(NC=O)c(CCC2CCCCN2C)c1 has the starting materials COc1ccc(NC=O)c(CCc2cccc[n+]2C)c1, C[n+]1ccccc1C=Cc1ccccc1[N+](=O)[O-], and [I-] and the products COc1ccc(NC=O)c(CCC2CCCCN2C)c1. | [] | null | |
The RXNSMILES CC(=Cc1ccccn1)c1ccccc1[N+](=O)[O-].CCO.[Pd]>>CC(Cc1ccccc1N)c1ccccn1 has the starting materials CC(=Cc1ccccn1)c1ccccc1[N+](=O)[O-], CCO, and [Pd] and the reaction products CC(Cc1ccccc1N)c1ccccn1. | The RXNSMILES CC(=Cc1ccccn1)c1ccccc1[N+](=O)[O-].CCO.[Pd]>>CC(Cc1ccccc1N)c1ccccn1 has the starting materials CC(=Cc1ccccn1)c1ccccc1[N+](=O)[O-], CCO, and [Pd] and the reaction products CC(Cc1ccccc1N)c1ccccn1. | [] | null | |
The reaction SMILES BrBr.C1COCCO1.CC(=O)c1ccc2c(c1)C(C)(C)c1cccnc1O2.O.[Na+].[OH-]>>CC1(C)c2cc(C(=O)O)ccc2Oc2ncccc21 has the educts BrBr, C1COCCO1, CC(=O)c1ccc2c(c1)C(C)(C)c1cccnc1O2, O, [Na+], and [OH-] and the reaction products CC1(C)c2cc(C(=O)O)ccc2Oc2ncccc21. | The reaction SMILES BrBr.C1COCCO1.CC(=O)c1ccc2c(c1)C(C)(C)c1cccnc1O2.O.[Na+].[OH-]>>CC1(C)c2cc(C(=O)O)ccc2Oc2ncccc21 has the educts BrBr, C1COCCO1, CC(=O)c1ccc2c(c1)C(C)(C)c1cccnc1O2, O, [Na+], and [OH-] and the reaction products CC1(C)c2cc(C(=O)O)ccc2Oc2ncccc21. | [] | null | |
The reaction SMILES (RXNSMILES) C1CN2CCN1CC2.CSc1ccc(N=C=O)cc1.OCc1cccnc1.c1ccccc1>>CSc1ccc(NC(=O)OCc2cccnc2)cc1 has the reaction educts C1CN2CCN1CC2, CSc1ccc(N=C=O)cc1, OCc1cccnc1, and c1ccccc1 and the reaction products CSc1ccc(NC(=O)OCc2cccnc2)cc1. | The reaction SMILES (RXNSMILES) C1CN2CCN1CC2.CSc1ccc(N=C=O)cc1.OCc1cccnc1.c1ccccc1>>CSc1ccc(NC(=O)OCc2cccnc2)cc1 has the reaction educts C1CN2CCN1CC2, CSc1ccc(N=C=O)cc1, OCc1cccnc1, and c1ccccc1 and the reaction products CSc1ccc(NC(=O)OCc2cccnc2)cc1. | [] | null | |
The reaction SMILES string CCO.CCOC(=O)C(C)c1ccc2c(c1)Cc1cccnc1S2.O.[Na+].[OH-]>>CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1S2 has the starting materials CCO, CCOC(=O)C(C)c1ccc2c(c1)Cc1cccnc1S2, O, [Na+], and [OH-] and the reaction products CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1S2. | The reaction SMILES string CCO.CCOC(=O)C(C)c1ccc2c(c1)Cc1cccnc1S2.O.[Na+].[OH-]>>CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1S2 has the starting materials CCO, CCOC(=O)C(C)c1ccc2c(c1)Cc1cccnc1S2, O, [Na+], and [OH-] and the reaction products CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1S2. | [] | null | |
The reaction SMILES CC(C(=O)O)c1ccc(O)c(C(=O)c2cccnc2Cl)c1.I[Cu]I.O.[Cu].[Na+].[OH-]>>CC(C(=O)O)c1ccc2oc3ncccc3c(=O)c2c1 has the starting materials CC(C(=O)O)c1ccc(O)c(C(=O)c2cccnc2Cl)c1, I[Cu]I, O, [Cu], [Na+], and [OH-] and the products CC(C(=O)O)c1ccc2oc3ncccc3c(=O)c2c1. | The reaction SMILES CC(C(=O)O)c1ccc(O)c(C(=O)c2cccnc2Cl)c1.I[Cu]I.O.[Cu].[Na+].[OH-]>>CC(C(=O)O)c1ccc2oc3ncccc3c(=O)c2c1 has the starting materials CC(C(=O)O)c1ccc(O)c(C(=O)c2cccnc2Cl)c1, I[Cu]I, O, [Cu], [Na+], and [OH-] and the products CC(C(=O)O)c1ccc2oc3ncccc3c(=O)c2c1. | [] | null | |
The reaction SMILES CCOC(C)=O.Nc1nnc(C2CCC2)s1.O=C(Cl)Cl>>O=C=Nc1nnc(C2CCC2)s1 has the starting materials CCOC(C)=O, Nc1nnc(C2CCC2)s1, and O=C(Cl)Cl and the reaction products O=C=Nc1nnc(C2CCC2)s1. | The reaction SMILES CCOC(C)=O.Nc1nnc(C2CCC2)s1.O=C(Cl)Cl>>O=C=Nc1nnc(C2CCC2)s1 has the starting materials CCOC(C)=O, Nc1nnc(C2CCC2)s1, and O=C(Cl)Cl and the reaction products O=C=Nc1nnc(C2CCC2)s1. | [] | null | |
The reaction SMILES (RXNSMILES) CC(=O)O.CCOC(=O)COc1cc(Cl)cnc1Cl>>CCOC(=O)COc1cncc(Cl)c1 has the reaction educts CC(=O)O and CCOC(=O)COc1cc(Cl)cnc1Cl and the reaction products CCOC(=O)COc1cncc(Cl)c1. | The reaction SMILES (RXNSMILES) CC(=O)O.CCOC(=O)COc1cc(Cl)cnc1Cl>>CCOC(=O)COc1cncc(Cl)c1 has the reaction educts CC(=O)O and CCOC(=O)COc1cc(Cl)cnc1Cl and the reaction products CCOC(=O)COc1cncc(Cl)c1. | [] | null | |
The reaction SMILES C1=NCCCC1.C1CCN2C(C1)N1CCCCC1N1CCCCC21.CCOCC.CN(C)C=O.CO.COC(=O)[O-].COc1ccc(OC)c(C(C)=O)c1.O=C=O.[Mg+2]>>COc1ccc(OC)c(C(=O)CC2CCCCN2)c1 has the educts C1=NCCCC1, C1CCN2C(C1)N1CCCCC1N1CCCCC21, CCOCC, CN(C)C=O, CO, COC(=O)[O-], COc1ccc(OC)c(C(C)=O)c1, O=C=O, and [Mg+2] and the reaction products COc1c... | The reaction SMILES C1=NCCCC1.C1CCN2C(C1)N1CCCCC1N1CCCCC21.CCOCC.CN(C)C=O.CO.COC(=O)[O-].COc1ccc(OC)c(C(C)=O)c1.O=C=O.[Mg+2]>>COc1ccc(OC)c(C(=O)CC2CCCCN2)c1 has the educts C1=NCCCC1, C1CCN2C(C1)N1CCCCC1N1CCCCC21, CCOCC, CN(C)C=O, CO, COC(=O)[O-], COc1ccc(OC)c(C(C)=O)c1, O=C=O, and [Mg+2] and the reaction products COc1c... | [] | null | |
The reaction SMILES CC(=O)O.Cc1cc(O)c(SCc2ccc(F)cc2)c(=O)o1.O.OO>>Cc1cc(O)c(S(=O)Cc2ccc(F)cc2)c(=O)o1 has the educts CC(=O)O, Cc1cc(O)c(SCc2ccc(F)cc2)c(=O)o1, O, and OO and the products Cc1cc(O)c(S(=O)Cc2ccc(F)cc2)c(=O)o1. | The reaction SMILES CC(=O)O.Cc1cc(O)c(SCc2ccc(F)cc2)c(=O)o1.O.OO>>Cc1cc(O)c(S(=O)Cc2ccc(F)cc2)c(=O)o1 has the educts CC(=O)O, Cc1cc(O)c(SCc2ccc(F)cc2)c(=O)o1, O, and OO and the products Cc1cc(O)c(S(=O)Cc2ccc(F)cc2)c(=O)o1. | [] | null | |
The reaction SMILES CC(=O)c1ccco1.CC(C)=O.Cl.Nc1ccc(Cl)c(Cl)c1.O.O=N[O-].[Na+]>>CC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 has the starting materials CC(=O)c1ccco1, CC(C)=O, Cl, Nc1ccc(Cl)c(Cl)c1, O, O=N[O-], and [Na+] and the reaction products CC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1. | The reaction SMILES CC(=O)c1ccco1.CC(C)=O.Cl.Nc1ccc(Cl)c(Cl)c1.O.O=N[O-].[Na+]>>CC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 has the starting materials CC(=O)c1ccco1, CC(C)=O, Cl, Nc1ccc(Cl)c(Cl)c1, O, O=N[O-], and [Na+] and the reaction products CC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1. | [] | null | |
The RXNSMILES CC(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.CO.O.[Pd]>>CC(O)c1ccc(-c2ccc(N)cc2)o1 has the starting materials CC(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1, CO, O, and [Pd] and the reaction products CC(O)c1ccc(-c2ccc(N)cc2)o1. | The RXNSMILES CC(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.CO.O.[Pd]>>CC(O)c1ccc(-c2ccc(N)cc2)o1 has the starting materials CC(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1, CO, O, and [Pd] and the reaction products CC(O)c1ccc(-c2ccc(N)cc2)o1. | [] | null | |
The reaction SMILES CCC(=O)c1ccc(-c2ccc(Cl)cc2)o1.CO.[BH4-].[Na+]>>CCC(O)c1ccc(-c2ccc(Cl)cc2)o1 has the starting materials CCC(=O)c1ccc(-c2ccc(Cl)cc2)o1, CO, [BH4-], and [Na+] and the products CCC(O)c1ccc(-c2ccc(Cl)cc2)o1. | The reaction SMILES CCC(=O)c1ccc(-c2ccc(Cl)cc2)o1.CO.[BH4-].[Na+]>>CCC(O)c1ccc(-c2ccc(Cl)cc2)o1 has the starting materials CCC(=O)c1ccc(-c2ccc(Cl)cc2)o1, CO, [BH4-], and [Na+] and the products CCC(O)c1ccc(-c2ccc(Cl)cc2)o1. | [] | null | |
The reaction SMILES string O=C1c2ccccc2C(=O)c2ccccc21.O=S(=O)(O)O.O=[N+]([O-])O>>O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] has the educts O=C1c2ccccc2C(=O)c2ccccc21, O=S(=O)(O)O, and O=[N+]([O-])O and the reaction products O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]. | The reaction SMILES string O=C1c2ccccc2C(=O)c2ccccc21.O=S(=O)(O)O.O=[N+]([O-])O>>O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] has the educts O=C1c2ccccc2C(=O)c2ccccc21, O=S(=O)(O)O, and O=[N+]([O-])O and the reaction products O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]. | [] | null | |
The reaction SMILES (RXNSMILES) O=C1c2ccccc2C(=O)c2ccccc21.O=[N+]([O-])O>>O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] has the educts O=C1c2ccccc2C(=O)c2ccccc21 and O=[N+]([O-])O and the reaction products O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]. | The reaction SMILES (RXNSMILES) O=C1c2ccccc2C(=O)c2ccccc21.O=[N+]([O-])O>>O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] has the educts O=C1c2ccccc2C(=O)c2ccccc21 and O=[N+]([O-])O and the reaction products O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]. | [] | null | |
The reaction SMILES O.O=C1c2ccccc2C(=O)c2ccccc21.O=[N+]([O-])O>>O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] has the reaction educts O, O=C1c2ccccc2C(=O)c2ccccc21, and O=[N+]([O-])O and the products O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]. | The reaction SMILES O.O=C1c2ccccc2C(=O)c2ccccc21.O=[N+]([O-])O>>O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] has the reaction educts O, O=C1c2ccccc2C(=O)c2ccccc21, and O=[N+]([O-])O and the products O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]. | [] | null | |
The reaction SMILES Cl.Cl[Fe]Cl.O.O=C1C=CC(=NO)c2cccc([N+](=O)[O-])c21>>O=C1C=CC(=O)c2c1cccc2[N+](=O)[O-] has the educts Cl, Cl[Fe]Cl, O, and O=C1C=CC(=NO)c2cccc([N+](=O)[O-])c21 and the reaction products O=C1C=CC(=O)c2c1cccc2[N+](=O)[O-]. | The reaction SMILES Cl.Cl[Fe]Cl.O.O=C1C=CC(=NO)c2cccc([N+](=O)[O-])c21>>O=C1C=CC(=O)c2c1cccc2[N+](=O)[O-] has the educts Cl, Cl[Fe]Cl, O, and O=C1C=CC(=NO)c2cccc([N+](=O)[O-])c21 and the reaction products O=C1C=CC(=O)c2c1cccc2[N+](=O)[O-]. | [] | null | |
The reaction SMILES BrBr.C1CCOC1.CC1=C(C=O)C(C)(C)CCC1.[Cl-].[NH4+]>>C/C=C\C(O)C1C(C)=CCCC1(C)C has the educts BrBr, C1CCOC1, CC1=C(C=O)C(C)(C)CCC1, [Cl-], and [NH4+] and the products C/C=C\C(O)C1C(C)=CCCC1(C)C. | The reaction SMILES BrBr.C1CCOC1.CC1=C(C=O)C(C)(C)CCC1.[Cl-].[NH4+]>>C/C=C\C(O)C1C(C)=CCCC1(C)C has the educts BrBr, C1CCOC1, CC1=C(C=O)C(C)(C)CCC1, [Cl-], and [NH4+] and the products C/C=C\C(O)C1C(C)=CCCC1(C)C. | [] | null | |
The RXNSMILES CC=CC(=O)C=C(C)CCC=C(C)C.CCOCC.FB(F)F.c1ccccc1>>C/C=C/C(=O)C1C(C)=CCCC1(C)C has the starting materials CC=CC(=O)C=C(C)CCC=C(C)C, CCOCC, FB(F)F, and c1ccccc1 and the products C/C=C/C(=O)C1C(C)=CCCC1(C)C. | The RXNSMILES CC=CC(=O)C=C(C)CCC=C(C)C.CCOCC.FB(F)F.c1ccccc1>>C/C=C/C(=O)C1C(C)=CCCC1(C)C has the starting materials CC=CC(=O)C=C(C)CCC=C(C)C, CCOCC, FB(F)F, and c1ccccc1 and the products C/C=C/C(=O)C1C(C)=CCCC1(C)C. | [] | null | |
The RXNSMILES C=CC=C.CCCCCCC.Cc1ccc(C)cc1>>C=CC(C)Cc1ccc(C)cc1 has the starting materials C=CC=C, CCCCCCC, and Cc1ccc(C)cc1 and the products C=CC(C)Cc1ccc(C)cc1. | The RXNSMILES C=CC=C.CCCCCCC.Cc1ccc(C)cc1>>C=CC(C)Cc1ccc(C)cc1 has the starting materials C=CC=C, CCCCCCC, and Cc1ccc(C)cc1 and the products C=CC(C)Cc1ccc(C)cc1. | [] | null | |
The RXNSMILES CCOC(=O)Cl.CCOCC.COc1ccc2cc(C(S)C(=O)O)ccc2c1.c1ccncc1>>CCOC(=O)SC(C(=O)O)c1ccc2cc(OC)ccc2c1 has the starting materials CCOC(=O)Cl, CCOCC, COc1ccc2cc(C(S)C(=O)O)ccc2c1, and c1ccncc1 and the reaction products CCOC(=O)SC(C(=O)O)c1ccc2cc(OC)ccc2c1. | The RXNSMILES CCOC(=O)Cl.CCOCC.COc1ccc2cc(C(S)C(=O)O)ccc2c1.c1ccncc1>>CCOC(=O)SC(C(=O)O)c1ccc2cc(OC)ccc2c1 has the starting materials CCOC(=O)Cl, CCOCC, COc1ccc2cc(C(S)C(=O)O)ccc2c1, and c1ccncc1 and the reaction products CCOC(=O)SC(C(=O)O)c1ccc2cc(OC)ccc2c1. | [] | null | |
The reaction SMILES CC(=O)O.COc1ccc2c(c1)CCC(=O)C2CC(=O)c1ccccc1.Nc1ccc(O)c(C(=O)O)c1>>COc1ccc2c(c1)CCc1c-2cc(-c2ccccc2)n1-c1ccc(O)c(C(=O)O)c1 has the educts CC(=O)O, COc1ccc2c(c1)CCC(=O)C2CC(=O)c1ccccc1, and Nc1ccc(O)c(C(=O)O)c1 and the products COc1ccc2c(c1)CCc1c-2cc(-c2ccccc2)n1-c1ccc(O)c(C(=O)O)c1. | The reaction SMILES CC(=O)O.COc1ccc2c(c1)CCC(=O)C2CC(=O)c1ccccc1.Nc1ccc(O)c(C(=O)O)c1>>COc1ccc2c(c1)CCc1c-2cc(-c2ccccc2)n1-c1ccc(O)c(C(=O)O)c1 has the educts CC(=O)O, COc1ccc2c(c1)CCC(=O)C2CC(=O)c1ccccc1, and Nc1ccc(O)c(C(=O)O)c1 and the products COc1ccc2c(c1)CCc1c-2cc(-c2ccccc2)n1-c1ccc(O)c(C(=O)O)c1. | [] | null | |
The reaction SMILES string CC(=O)O[C@H]1[C@]2(O)C[C@]34SSSS[C@](CO)(C(=O)N3[C@@H]2C[C@@]12OC(C)C(C)(C)C2=O)N(C)C4=O.O.O=S(Cl)Cl.c1ccncc1>>CC(=O)OC1C2(CC3N4C(=O)C5(CO)SSC4(CC31O)C(=O)N5C)OC(C)C(C)(C)C2=O has the educts CC(=O)O[C@H]1[C@]2(O)C[C@]34SSSS[C@](CO)(C(=O)N3[C@@H]2C[C@@]12OC(C)C(C)(C)C2=O)N(C)C4=O, O, O=S(Cl)Cl... | The reaction SMILES string CC(=O)O[C@H]1[C@]2(O)C[C@]34SSSS[C@](CO)(C(=O)N3[C@@H]2C[C@@]12OC(C)C(C)(C)C2=O)N(C)C4=O.O.O=S(Cl)Cl.c1ccncc1>>CC(=O)OC1C2(CC3N4C(=O)C5(CO)SSC4(CC31O)C(=O)N5C)OC(C)C(C)(C)C2=O has the educts CC(=O)O[C@H]1[C@]2(O)C[C@]34SSSS[C@](CO)(C(=O)N3[C@@H]2C[C@@]12OC(C)C(C)(C)C2=O)N(C)C4=O, O, O=S(Cl)Cl... | [] | null | |
The reaction SMILES BrBr.C[N+](=O)[O-].O=C1CN2Cc3c(Cl)cccc3N=C2N1>>O=C1CN2Cc3c(ccc(Br)c3Cl)N=C2N1 has the starting materials BrBr, C[N+](=O)[O-], and O=C1CN2Cc3c(Cl)cccc3N=C2N1 and the products O=C1CN2Cc3c(ccc(Br)c3Cl)N=C2N1. | The reaction SMILES BrBr.C[N+](=O)[O-].O=C1CN2Cc3c(Cl)cccc3N=C2N1>>O=C1CN2Cc3c(ccc(Br)c3Cl)N=C2N1 has the starting materials BrBr, C[N+](=O)[O-], and O=C1CN2Cc3c(Cl)cccc3N=C2N1 and the products O=C1CN2Cc3c(ccc(Br)c3Cl)N=C2N1. | [] | null | |
The reaction SMILES CO.Cc1ccccc1S(=O)(=O)O.Cc1nnc(N2C(=O)N(C)CCC2O)s1>>COC1CCN(C)C(=O)N1c1nnc(C)s1 has the reaction educts CO, Cc1ccccc1S(=O)(=O)O, and Cc1nnc(N2C(=O)N(C)CCC2O)s1 and the reaction products COC1CCN(C)C(=O)N1c1nnc(C)s1. | The reaction SMILES CO.Cc1ccccc1S(=O)(=O)O.Cc1nnc(N2C(=O)N(C)CCC2O)s1>>COC1CCN(C)C(=O)N1c1nnc(C)s1 has the reaction educts CO, Cc1ccccc1S(=O)(=O)O, and Cc1nnc(N2C(=O)N(C)CCC2O)s1 and the reaction products COC1CCN(C)C(=O)N1c1nnc(C)s1. | [] | null | |
The reaction SMILES (RXNSMILES) C=CCc1nnc(N=C=O)s1.O=CCCNCCl.c1ccccc1>>C=CCc1nnc(NC(=O)N(CCl)CCC=O)s1 has the starting materials C=CCc1nnc(N=C=O)s1, O=CCCNCCl, and c1ccccc1 and the products C=CCc1nnc(NC(=O)N(CCl)CCC=O)s1. | The reaction SMILES (RXNSMILES) C=CCc1nnc(N=C=O)s1.O=CCCNCCl.c1ccccc1>>C=CCc1nnc(NC(=O)N(CCl)CCC=O)s1 has the starting materials C=CCc1nnc(N=C=O)s1, O=CCCNCCl, and c1ccccc1 and the products C=CCc1nnc(NC(=O)N(CCl)CCC=O)s1. | [] | null | |
The reaction SMILES CCO.CCOCC.Cl.O=C(CN1CCC(O)CC1)c1cc(-c2ccccc2)on1.[BH4-].[Na+]>>OC1CCN(CC(O)c2cc(-c3ccccc3)on2)CC1 has the reaction educts CCO, CCOCC, Cl, O=C(CN1CCC(O)CC1)c1cc(-c2ccccc2)on1, [BH4-], and [Na+] and the reaction products OC1CCN(CC(O)c2cc(-c3ccccc3)on2)CC1. | The reaction SMILES CCO.CCOCC.Cl.O=C(CN1CCC(O)CC1)c1cc(-c2ccccc2)on1.[BH4-].[Na+]>>OC1CCN(CC(O)c2cc(-c3ccccc3)on2)CC1 has the reaction educts CCO, CCOCC, Cl, O=C(CN1CCC(O)CC1)c1cc(-c2ccccc2)on1, [BH4-], and [Na+] and the reaction products OC1CCN(CC(O)c2cc(-c3ccccc3)on2)CC1. | [] | null | |
The RXNSMILES CN(C)C=O.CN(C)CCO.O=C(Nc1nnn[nH]1)c1cc(OCc2ccccc2)c2ccccc2n1.[H][H].[Pd]>>O=C(Nc1nnn[nH]1)c1cc(O)c2ccccc2n1 has the starting materials CN(C)C=O, CN(C)CCO, O=C(Nc1nnn[nH]1)c1cc(OCc2ccccc2)c2ccccc2n1, [H][H], and [Pd] and the products O=C(Nc1nnn[nH]1)c1cc(O)c2ccccc2n1. | The RXNSMILES CN(C)C=O.CN(C)CCO.O=C(Nc1nnn[nH]1)c1cc(OCc2ccccc2)c2ccccc2n1.[H][H].[Pd]>>O=C(Nc1nnn[nH]1)c1cc(O)c2ccccc2n1 has the starting materials CN(C)C=O, CN(C)CCO, O=C(Nc1nnn[nH]1)c1cc(OCc2ccccc2)c2ccccc2n1, [H][H], and [Pd] and the products O=C(Nc1nnn[nH]1)c1cc(O)c2ccccc2n1. | [] | null | |
The reaction SMILES C1COCCO1.CCOC(N)=S.COC(=O)C1CCCC(Br)C1=O>>COC(=O)C1CCCc2sc(=O)[nH]c21 has the starting materials C1COCCO1, CCOC(N)=S, and COC(=O)C1CCCC(Br)C1=O and the reaction products COC(=O)C1CCCc2sc(=O)[nH]c21. | The reaction SMILES C1COCCO1.CCOC(N)=S.COC(=O)C1CCCC(Br)C1=O>>COC(=O)C1CCCc2sc(=O)[nH]c21 has the starting materials C1COCCO1, CCOC(N)=S, and COC(=O)C1CCCC(Br)C1=O and the reaction products COC(=O)C1CCCc2sc(=O)[nH]c21. | [] | null | |
The reaction SMILES (RXNSMILES) CCOC(=O)C1CC2C(C)=CC1N(Cc1ccccc1)C2Cc1ccccc1.CCOC(=O)C1CC2C(C)=CC1NC2Cc1ccccc1.Cl>>C=C1C=CC2CC1C(Cc1ccccc1)NC2=O has the starting materials CCOC(=O)C1CC2C(C)=CC1N(Cc1ccccc1)C2Cc1ccccc1, CCOC(=O)C1CC2C(C)=CC1NC2Cc1ccccc1, and Cl and the reaction products C=C1C=CC2CC1C(Cc1ccccc1)NC2=O. | The reaction SMILES (RXNSMILES) CCOC(=O)C1CC2C(C)=CC1N(Cc1ccccc1)C2Cc1ccccc1.CCOC(=O)C1CC2C(C)=CC1NC2Cc1ccccc1.Cl>>C=C1C=CC2CC1C(Cc1ccccc1)NC2=O has the starting materials CCOC(=O)C1CC2C(C)=CC1N(Cc1ccccc1)C2Cc1ccccc1, CCOC(=O)C1CC2C(C)=CC1NC2Cc1ccccc1, and Cl and the reaction products C=C1C=CC2CC1C(Cc1ccccc1)NC2=O. | [] | null | |
The reaction SMILES (RXNSMILES) [Mn+4].[O-2].c1ccc2c(c1)CCCC1C2=NNC1c1ccncc1.c1ccccc1>>c1ccc2c(c1)CCCc1c-2n[nH]c1-c1ccncc1 has the educts [Mn+4], [O-2], c1ccc2c(c1)CCCC1C2=NNC1c1ccncc1, and c1ccccc1 and the products c1ccc2c(c1)CCCc1c-2n[nH]c1-c1ccncc1. | The reaction SMILES (RXNSMILES) [Mn+4].[O-2].c1ccc2c(c1)CCCC1C2=NNC1c1ccncc1.c1ccccc1>>c1ccc2c(c1)CCCc1c-2n[nH]c1-c1ccncc1 has the educts [Mn+4], [O-2], c1ccc2c(c1)CCCC1C2=NNC1c1ccncc1, and c1ccccc1 and the products c1ccc2c(c1)CCCc1c-2n[nH]c1-c1ccncc1. | [] | null | |
The RXNSMILES F.O.O=C1c2ccccc2C(=O)c2ccccc21.O=[N+]([O-])O>>O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] has the reaction educts F, O, O=C1c2ccccc2C(=O)c2ccccc21, and O=[N+]([O-])O and the reaction products O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]. | The RXNSMILES F.O.O=C1c2ccccc2C(=O)c2ccccc21.O=[N+]([O-])O>>O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] has the reaction educts F, O, O=C1c2ccccc2C(=O)c2ccccc21, and O=[N+]([O-])O and the reaction products O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]. | [] | null | |
The RXNSMILES F.O=C1c2ccccc2C(=O)c2ccccc21.O=[N+]([O-])O>>O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] has the starting materials F, O=C1c2ccccc2C(=O)c2ccccc21, and O=[N+]([O-])O and the products O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]. | The RXNSMILES F.O=C1c2ccccc2C(=O)c2ccccc21.O=[N+]([O-])O>>O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] has the starting materials F, O=C1c2ccccc2C(=O)c2ccccc21, and O=[N+]([O-])O and the products O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]. | [] | null | |
The RXNSMILES CC(=O)O.CCOC(=O)CCCC1CCCC1=O.Cl>>O=C(O)CCCC1CCCC1=O has the reaction educts CC(=O)O, CCOC(=O)CCCC1CCCC1=O, and Cl and the reaction products O=C(O)CCCC1CCCC1=O. | The RXNSMILES CC(=O)O.CCOC(=O)CCCC1CCCC1=O.Cl>>O=C(O)CCCC1CCCC1=O has the reaction educts CC(=O)O, CCOC(=O)CCCC1CCCC1=O, and Cl and the reaction products O=C(O)CCCC1CCCC1=O. | [] | null | |
The reaction SMILES string CC(=O)O.Cc1ccc(C)c(O)c1C.II>>CC1=CC(=O)C(C)=C(C)C1=O has the educts CC(=O)O, Cc1ccc(C)c(O)c1C, and II and the reaction products CC1=CC(=O)C(C)=C(C)C1=O. | The reaction SMILES string CC(=O)O.Cc1ccc(C)c(O)c1C.II>>CC1=CC(=O)C(C)=C(C)C1=O has the educts CC(=O)O, Cc1ccc(C)c(O)c1C, and II and the reaction products CC1=CC(=O)C(C)=C(C)C1=O. | [] | null | |
The reaction SMILES Cc1ccc(C)c(O)c1C.O>>CC1=CC(=O)C(C)=C(C)C1=O has the starting materials Cc1ccc(C)c(O)c1C and O and the reaction products CC1=CC(=O)C(C)=C(C)C1=O. | The reaction SMILES Cc1ccc(C)c(O)c1C.O>>CC1=CC(=O)C(C)=C(C)C1=O has the starting materials Cc1ccc(C)c(O)c1C and O and the reaction products CC1=CC(=O)C(C)=C(C)C1=O. | [] | null | |
The reaction SMILES string CC(=O)CCC#CCCCCl.CCO.CCOCC.O.[C-]#N.[Na+].[OH-]>>CC(=O)CCC#CCCCC#N has the starting materials CC(=O)CCC#CCCCCl, CCO, CCOCC, O, [C-]#N, [Na+], and [OH-] and the reaction products CC(=O)CCC#CCCCC#N. | The reaction SMILES string CC(=O)CCC#CCCCCl.CCO.CCOCC.O.[C-]#N.[Na+].[OH-]>>CC(=O)CCC#CCCCC#N has the starting materials CC(=O)CCC#CCCCCl, CCO, CCOCC, O, [C-]#N, [Na+], and [OH-] and the reaction products CC(=O)CCC#CCCCC#N. | [] | null | |
The reaction SMILES (RXNSMILES) CC(=O)C(C)(C)C.CCO.ClCCl.FC(F)(F)SCl>>CC(C)(C)C(=O)CSC(F)(F)F has the reaction educts CC(=O)C(C)(C)C, CCO, ClCCl, and FC(F)(F)SCl and the products CC(C)(C)C(=O)CSC(F)(F)F. | The reaction SMILES (RXNSMILES) CC(=O)C(C)(C)C.CCO.ClCCl.FC(F)(F)SCl>>CC(C)(C)C(=O)CSC(F)(F)F has the reaction educts CC(=O)C(C)(C)C, CCO, ClCCl, and FC(F)(F)SCl and the products CC(C)(C)C(=O)CSC(F)(F)F. | [] | null | |
The RXNSMILES CC(=O)O.CCOC(=O)C1(CCCCCCC(=O)[O-])CCCCC1=O.O.O=S(=O)(O)O>>O=C(O)CCCCCCC1CCCCC1=O has the starting materials CC(=O)O, CCOC(=O)C1(CCCCCCC(=O)[O-])CCCCC1=O, O, and O=S(=O)(O)O and the reaction products O=C(O)CCCCCCC1CCCCC1=O. | The RXNSMILES CC(=O)O.CCOC(=O)C1(CCCCCCC(=O)[O-])CCCCC1=O.O.O=S(=O)(O)O>>O=C(O)CCCCCCC1CCCCC1=O has the starting materials CC(=O)O, CCOC(=O)C1(CCCCCCC(=O)[O-])CCCCC1=O, O, and O=S(=O)(O)O and the reaction products O=C(O)CCCCCCC1CCCCC1=O. | [] | null | |
The reaction SMILES string CC(=O)OC(C)=O.CCOC(=O)CCCCCC1CCCCC1=O>>CCOC(=O)CCCCCC1=C(OC(C)=O)CCCC1 has the starting materials CC(=O)OC(C)=O and CCOC(=O)CCCCCC1CCCCC1=O and the reaction products CCOC(=O)CCCCCC1=C(OC(C)=O)CCCC1. | The reaction SMILES string CC(=O)OC(C)=O.CCOC(=O)CCCCCC1CCCCC1=O>>CCOC(=O)CCCCCC1=C(OC(C)=O)CCCC1 has the starting materials CC(=O)OC(C)=O and CCOC(=O)CCCCCC1CCCCC1=O and the reaction products CCOC(=O)CCCCCC1=C(OC(C)=O)CCCC1. | [] | null | |
The reaction SMILES CCO.Cc1ccc(S(=O)(=O)O)cc1.O=C(O)CSCCCCC1=CCCC1=O>>CCOC(=O)CSCCCCC1=CCCC1=O has the starting materials CCO, Cc1ccc(S(=O)(=O)O)cc1, and O=C(O)CSCCCCC1=CCCC1=O and the reaction products CCOC(=O)CSCCCCC1=CCCC1=O. | The reaction SMILES CCO.Cc1ccc(S(=O)(=O)O)cc1.O=C(O)CSCCCCC1=CCCC1=O>>CCOC(=O)CSCCCCC1=CCCC1=O has the starting materials CCO, Cc1ccc(S(=O)(=O)O)cc1, and O=C(O)CSCCCCC1=CCCC1=O and the reaction products CCOC(=O)CSCCCCC1=CCCC1=O. | [] | null | |
The reaction SMILES string CCCCCC(=O)/C=C/Br.CCCCCC(=O)/C=C/Cl.CCO.[BH4-].[Na+]>>CCCCCC(O)/C=C/Br has the educts CCCCCC(=O)/C=C/Br, CCCCCC(=O)/C=C/Cl, CCO, [BH4-], and [Na+] and the products CCCCCC(O)/C=C/Br. | The reaction SMILES string CCCCCC(=O)/C=C/Br.CCCCCC(=O)/C=C/Cl.CCO.[BH4-].[Na+]>>CCCCCC(O)/C=C/Br has the educts CCCCCC(=O)/C=C/Br, CCCCCC(=O)/C=C/Cl, CCO, [BH4-], and [Na+] and the products CCCCCC(O)/C=C/Br. | [] | null | |
The reaction SMILES string CCCCCC(=O)/C=C/Br.CCO.[BH4-].[Na+]>>CCCCCC(O)/C=C/Br has the reaction educts CCCCCC(=O)/C=C/Br, CCO, [BH4-], and [Na+] and the products CCCCCC(O)/C=C/Br. | The reaction SMILES string CCCCCC(=O)/C=C/Br.CCO.[BH4-].[Na+]>>CCCCCC(O)/C=C/Br has the reaction educts CCCCCC(=O)/C=C/Br, CCO, [BH4-], and [Na+] and the products CCCCCC(O)/C=C/Br. | [] | null | |
The reaction SMILES (RXNSMILES) C#CC(CCCCC)OC.CC(C)C(C)BC(C)C(C)C.C[N+](C)(C)[O-].II.[Na+].[OH-]>>CCCCCC(/C=C/I)OC has the starting materials C#CC(CCCCC)OC, CC(C)C(C)BC(C)C(C)C, C[N+](C)(C)[O-], II, [Na+], and [OH-] and the products CCCCCC(/C=C/I)OC. | The reaction SMILES (RXNSMILES) C#CC(CCCCC)OC.CC(C)C(C)BC(C)C(C)C.C[N+](C)(C)[O-].II.[Na+].[OH-]>>CCCCCC(/C=C/I)OC has the starting materials C#CC(CCCCC)OC, CC(C)C(C)BC(C)C(C)C, C[N+](C)(C)[O-], II, [Na+], and [OH-] and the products CCCCCC(/C=C/I)OC. | [] | null | |
The reaction SMILES string CC(=O)O.CCOCC.Cc1ccccc1.NC(N)=O.NC1CCCC1>>NC(=O)NC1CCCC1 has the educts CC(=O)O, CCOCC, Cc1ccccc1, NC(N)=O, and NC1CCCC1 and the reaction products NC(=O)NC1CCCC1. | The reaction SMILES string CC(=O)O.CCOCC.Cc1ccccc1.NC(N)=O.NC1CCCC1>>NC(=O)NC1CCCC1 has the educts CC(=O)O, CCOCC, Cc1ccccc1, NC(N)=O, and NC1CCCC1 and the reaction products NC(=O)NC1CCCC1. | [] | null | |
The reaction SMILES B.C1CCOC1.CC1CCC2=C(C=CC3=CCCc4c3n2c2ccncc42)C1>>CC1CCC2C(C=CC3=CCCc4c3n2c2ccncc42)C1 has the educts B, C1CCOC1, and CC1CCC2=C(C=CC3=CCCc4c3n2c2ccncc42)C1 and the reaction products CC1CCC2C(C=CC3=CCCc4c3n2c2ccncc42)C1. | The reaction SMILES B.C1CCOC1.CC1CCC2=C(C=CC3=CCCc4c3n2c2ccncc42)C1>>CC1CCC2C(C=CC3=CCCc4c3n2c2ccncc42)C1 has the educts B, C1CCOC1, and CC1CCC2=C(C=CC3=CCCc4c3n2c2ccncc42)C1 and the reaction products CC1CCC2C(C=CC3=CCCc4c3n2c2ccncc42)C1. | [] | null | |
The reaction SMILES (RXNSMILES) COc1ccc(CC(C#N)C(=O)O)cc1O.O=C=O.c1ccc2ncccc2c1>>COc1ccc(CCC#N)cc1O has the reaction educts COc1ccc(CC(C#N)C(=O)O)cc1O, O=C=O, and c1ccc2ncccc2c1 and the products COc1ccc(CCC#N)cc1O. | The reaction SMILES (RXNSMILES) COc1ccc(CC(C#N)C(=O)O)cc1O.O=C=O.c1ccc2ncccc2c1>>COc1ccc(CCC#N)cc1O has the reaction educts COc1ccc(CC(C#N)C(=O)O)cc1O, O=C=O, and c1ccc2ncccc2c1 and the products COc1ccc(CCC#N)cc1O. | [] | null | |
The reaction SMILES CCOC(C)=O.CO.O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)C(Cc3cccs3)=CS[C@H]12.[N-]=[N+]=C(c1ccccc1)c1ccccc1>>O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(Cc3cccs3)=CS[C@H]12 has the educts CCOC(C)=O, CO, O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)C(Cc3cccs3)=CS[C@H]12, and [N-]=[N+]=C(c1ccccc1)c... | The reaction SMILES CCOC(C)=O.CO.O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)C(Cc3cccs3)=CS[C@H]12.[N-]=[N+]=C(c1ccccc1)c1ccccc1>>O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(Cc3cccs3)=CS[C@H]12 has the educts CCOC(C)=O, CO, O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)C(Cc3cccs3)=CS[C@H]12, and [N-]=[N+]=C(c1ccccc1)c... | [] | null | |
The reaction SMILES (RXNSMILES) C1CO1.CCCCS.Cc1ccccc1.N#C[S-].O.[K+]>>SCCN1CCOCC1 has the educts C1CO1, CCCCS, Cc1ccccc1, N#C[S-], O, and [K+] and the products SCCN1CCOCC1. | The reaction SMILES (RXNSMILES) C1CO1.CCCCS.Cc1ccccc1.N#C[S-].O.[K+]>>SCCN1CCOCC1 has the educts C1CO1, CCCCS, Cc1ccccc1, N#C[S-], O, and [K+] and the products SCCN1CCOCC1. | [] | null | |
The RXNSMILES Cl.NC(CC(F)N1CCN(c2ccccc2)CC1)C(=O)c1ccccc1.O.O=N[O-].O=[PH2]O.[Na+].[OH-]>>O=C(CCC(F)N1CCN(c2ccccc2)CC1)c1ccccc1 has the educts Cl, NC(CC(F)N1CCN(c2ccccc2)CC1)C(=O)c1ccccc1, O, O=N[O-], O=[PH2]O, [Na+], and [OH-] and the reaction products O=C(CCC(F)N1CCN(c2ccccc2)CC1)c1ccccc1. | The RXNSMILES Cl.NC(CC(F)N1CCN(c2ccccc2)CC1)C(=O)c1ccccc1.O.O=N[O-].O=[PH2]O.[Na+].[OH-]>>O=C(CCC(F)N1CCN(c2ccccc2)CC1)c1ccccc1 has the educts Cl, NC(CC(F)N1CCN(c2ccccc2)CC1)C(=O)c1ccccc1, O, O=N[O-], O=[PH2]O, [Na+], and [OH-] and the reaction products O=C(CCC(F)N1CCN(c2ccccc2)CC1)c1ccccc1. | [] | null | |
The RXNSMILES O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1.S=P12SP3(=S)SP(=S)(S1)SP(=S)(S2)S3.c1ccncc1>>S=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1 has the starting materials O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1, S=P12SP3(=S)SP(=S)(S1)SP(=S)(S2)S3, and c1ccncc1 and the reaction products S=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1. | The RXNSMILES O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1.S=P12SP3(=S)SP(=S)(S1)SP(=S)(S2)S3.c1ccncc1>>S=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1 has the starting materials O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1, S=P12SP3(=S)SP(=S)(S1)SP(=S)(S2)S3, and c1ccncc1 and the reaction products S=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1. | [] | null | |
The reaction SMILES CCO.Cc1cnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2.O=C(OO)c1cccc(Cl)c1.O=C([O-])[O-].[K+]>>Cc1cnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[N+]([O-])C2 has the starting materials CCO, Cc1cnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2, O=C(OO)c1cccc(Cl)c1, O=C([O-])[O-], and [K+] and the products Cc1cnc2n1-c1ccc(Cl)cc1C(c1ccccc1... | The reaction SMILES CCO.Cc1cnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2.O=C(OO)c1cccc(Cl)c1.O=C([O-])[O-].[K+]>>Cc1cnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[N+]([O-])C2 has the starting materials CCO, Cc1cnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2, O=C(OO)c1cccc(Cl)c1, O=C([O-])[O-], and [K+] and the products Cc1cnc2n1-c1ccc(Cl)cc1C(c1ccccc1... | [] | null | |
The reaction SMILES C1COCCO1.Nc1ccc2nc(Oc3ccccc3)sc2c1.O.S=C(Cl)Cl>>S=C=Nc1ccc2nc(Oc3ccccc3)sc2c1 has the educts C1COCCO1, Nc1ccc2nc(Oc3ccccc3)sc2c1, O, and S=C(Cl)Cl and the reaction products S=C=Nc1ccc2nc(Oc3ccccc3)sc2c1. | The reaction SMILES C1COCCO1.Nc1ccc2nc(Oc3ccccc3)sc2c1.O.S=C(Cl)Cl>>S=C=Nc1ccc2nc(Oc3ccccc3)sc2c1 has the educts C1COCCO1, Nc1ccc2nc(Oc3ccccc3)sc2c1, O, and S=C(Cl)Cl and the reaction products S=C=Nc1ccc2nc(Oc3ccccc3)sc2c1. | [] | null | |
The reaction SMILES string CC(C)OCCC=CCS.CCO.ClCc1ccc(Cl)cc1.[Na+].[OH-]>>CC(C)OCCC=CCSCc1ccc(Cl)cc1 has the starting materials CC(C)OCCC=CCS, CCO, ClCc1ccc(Cl)cc1, [Na+], and [OH-] and the reaction products CC(C)OCCC=CCSCc1ccc(Cl)cc1. | The reaction SMILES string CC(C)OCCC=CCS.CCO.ClCc1ccc(Cl)cc1.[Na+].[OH-]>>CC(C)OCCC=CCSCc1ccc(Cl)cc1 has the starting materials CC(C)OCCC=CCS, CCO, ClCc1ccc(Cl)cc1, [Na+], and [OH-] and the reaction products CC(C)OCCC=CCSCc1ccc(Cl)cc1. | [] | null | |
The reaction SMILES N#CCC(=O)Cl.Nc1ccc([N+](=O)[O-])c(N)c1.c1ccccc1>>N#CCC(=O)Nc1cc(N)ccc1[N+](=O)[O-] has the educts N#CCC(=O)Cl, Nc1ccc([N+](=O)[O-])c(N)c1, and c1ccccc1 and the reaction products N#CCC(=O)Nc1cc(N)ccc1[N+](=O)[O-]. | The reaction SMILES N#CCC(=O)Cl.Nc1ccc([N+](=O)[O-])c(N)c1.c1ccccc1>>N#CCC(=O)Nc1cc(N)ccc1[N+](=O)[O-] has the educts N#CCC(=O)Cl, Nc1ccc([N+](=O)[O-])c(N)c1, and c1ccccc1 and the reaction products N#CCC(=O)Nc1cc(N)ccc1[N+](=O)[O-]. | [] | null | |
The reaction SMILES string CC(C)=O.CCCCCC(=O)C=CC1CC(OC2CCCCO2)C(=O)C1CCCCCCC(=O)O.CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[BH4-].[K+].[Na+]>>CCCCCC(O)C=CC1CC(OC2CCCCO2)C(O)C1CCCCCCC(=O)O has the starting materials CC(C)=O, CCCCCC(=O)C=CC1CC(OC2CCCCO2)C(=O)C1CCCCCCC(=O)O, CO, O=C(O)CC(O)(CC(=O... | The reaction SMILES string CC(C)=O.CCCCCC(=O)C=CC1CC(OC2CCCCO2)C(=O)C1CCCCCCC(=O)O.CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[BH4-].[K+].[Na+]>>CCCCCC(O)C=CC1CC(OC2CCCCO2)C(O)C1CCCCCCC(=O)O has the starting materials CC(C)=O, CCCCCC(=O)C=CC1CC(OC2CCCCO2)C(=O)C1CCCCCCC(=O)O, CO, O=C(O)CC(O)(CC(=O... | [] | null | |
The RXNSMILES CCC#N.N.O=C(O)c1ccccc1CCc1ccc(Cl)cc1.[NH2-].[Na+]>>CC(C#N)c1ccc(CCc2ccccc2C(=O)O)cc1 has the reaction educts CCC#N, N, O=C(O)c1ccccc1CCc1ccc(Cl)cc1, [NH2-], and [Na+] and the products CC(C#N)c1ccc(CCc2ccccc2C(=O)O)cc1. | The RXNSMILES CCC#N.N.O=C(O)c1ccccc1CCc1ccc(Cl)cc1.[NH2-].[Na+]>>CC(C#N)c1ccc(CCc2ccccc2C(=O)O)cc1 has the reaction educts CCC#N, N, O=C(O)c1ccccc1CCc1ccc(Cl)cc1, [NH2-], and [Na+] and the products CC(C#N)c1ccc(CCc2ccccc2C(=O)O)cc1. | [] | null | |
The reaction SMILES CC(=O)Nc1ccc(Nc2c(CC3CC4C=CC3C4)cc(C(=O)O)cc2S(=O)(=O)NC(C)=O)cc1.[Na+].[OH-]>>Nc1ccc(Nc2c(CC3CC4C=CC3C4)cc(C(=O)O)cc2S(N)(=O)=O)cc1 has the starting materials CC(=O)Nc1ccc(Nc2c(CC3CC4C=CC3C4)cc(C(=O)O)cc2S(=O)(=O)NC(C)=O)cc1, [Na+], and [OH-] and the products Nc1ccc(Nc2c(CC3CC4C=CC3C4)cc(C(=O)O)cc2... | The reaction SMILES CC(=O)Nc1ccc(Nc2c(CC3CC4C=CC3C4)cc(C(=O)O)cc2S(=O)(=O)NC(C)=O)cc1.[Na+].[OH-]>>Nc1ccc(Nc2c(CC3CC4C=CC3C4)cc(C(=O)O)cc2S(N)(=O)=O)cc1 has the starting materials CC(=O)Nc1ccc(Nc2c(CC3CC4C=CC3C4)cc(C(=O)O)cc2S(=O)(=O)NC(C)=O)cc1, [Na+], and [OH-] and the products Nc1ccc(Nc2c(CC3CC4C=CC3C4)cc(C(=O)O)cc2... | [] | null | |
The RXNSMILES CCCCCC(C)C(C)c1cc(O)cc(O)c1.CCO.COC(=O)C1SCCCC1=O.Cl>>CCCCCC(C)C(C)c1cc(O)c2c3c(c(=O)oc2c1)SCCC3 has the reaction educts CCCCCC(C)C(C)c1cc(O)cc(O)c1, CCO, COC(=O)C1SCCCC1=O, and Cl and the products CCCCCC(C)C(C)c1cc(O)c2c3c(c(=O)oc2c1)SCCC3. | The RXNSMILES CCCCCC(C)C(C)c1cc(O)cc(O)c1.CCO.COC(=O)C1SCCCC1=O.Cl>>CCCCCC(C)C(C)c1cc(O)c2c3c(c(=O)oc2c1)SCCC3 has the reaction educts CCCCCC(C)C(C)c1cc(O)cc(O)c1, CCO, COC(=O)C1SCCCC1=O, and Cl and the products CCCCCC(C)C(C)c1cc(O)c2c3c(c(=O)oc2c1)SCCC3. | [] | null | |
The RXNSMILES CC(C)(C)O.COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1.O.[Pd]>>COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O has the educts CC(C)(C)O, COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1, O, and [Pd] and the reaction products COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O. | The RXNSMILES CC(C)(C)O.COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1.O.[Pd]>>COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O has the educts CC(C)(C)O, COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1, O, and [Pd] and the reaction products COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O. | [] | null | |
The reaction SMILES CC(=O)O.COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C.[Pd]>>COC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C has the starting materials CC(=O)O, COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C, and [Pd] and the reaction products COC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C. | The reaction SMILES CC(=O)O.COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C.[Pd]>>COC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C has the starting materials CC(=O)O, COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C, and [Pd] and the reaction products COC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C. | [] | null | |
The reaction SMILES (RXNSMILES) CC(CCl)CN(C)C.Cc1ccccc1.O=C(C(=O)c1ccccc1O)c1ccccc1O.[Tl]>>CC(COc1ccccc1C(=O)C(=O)c1ccccc1OCC(C)CN(C)C)CN(C)C has the educts CC(CCl)CN(C)C, Cc1ccccc1, O=C(C(=O)c1ccccc1O)c1ccccc1O, and [Tl] and the reaction products CC(COc1ccccc1C(=O)C(=O)c1ccccc1OCC(C)CN(C)C)CN(C)C. | The reaction SMILES (RXNSMILES) CC(CCl)CN(C)C.Cc1ccccc1.O=C(C(=O)c1ccccc1O)c1ccccc1O.[Tl]>>CC(COc1ccccc1C(=O)C(=O)c1ccccc1OCC(C)CN(C)C)CN(C)C has the educts CC(CCl)CN(C)C, Cc1ccccc1, O=C(C(=O)c1ccccc1O)c1ccccc1O, and [Tl] and the reaction products CC(COc1ccccc1C(=O)C(=O)c1ccccc1OCC(C)CN(C)C)CN(C)C. | [] | null | |
The RXNSMILES CCOC(=N)N1CCN(C(=O)c2ccco2)CC1.CN(C)C=O.COc1cc(N)c(C#N)cc1OC.Cl.O.[H-].[Na+]>>COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC has the reaction educts CCOC(=N)N1CCN(C(=O)c2ccco2)CC1, CN(C)C=O, COc1cc(N)c(C#N)cc1OC, Cl, O, [H-], and [Na+] and the reaction products COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC... | The RXNSMILES CCOC(=N)N1CCN(C(=O)c2ccco2)CC1.CN(C)C=O.COc1cc(N)c(C#N)cc1OC.Cl.O.[H-].[Na+]>>COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC has the reaction educts CCOC(=N)N1CCN(C(=O)c2ccco2)CC1, CN(C)C=O, COc1cc(N)c(C#N)cc1OC, Cl, O, [H-], and [Na+] and the reaction products COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC... | [] | null | |
The reaction SMILES (RXNSMILES) CCO.CCOC(=O)C1C(=O)NCC1c1ccc2c(c1)OCO2.COc1ccc(CCl)cc1OC.[Na]>>CCOC(=O)C1(Cc2ccc(OC)c(OC)c2)C(=O)NCC1c1ccc2c(c1)OCO2 has the educts CCO, CCOC(=O)C1C(=O)NCC1c1ccc2c(c1)OCO2, COc1ccc(CCl)cc1OC, and [Na] and the products CCOC(=O)C1(Cc2ccc(OC)c(OC)c2)C(=O)NCC1c1ccc2c(c1)OCO2. | The reaction SMILES (RXNSMILES) CCO.CCOC(=O)C1C(=O)NCC1c1ccc2c(c1)OCO2.COc1ccc(CCl)cc1OC.[Na]>>CCOC(=O)C1(Cc2ccc(OC)c(OC)c2)C(=O)NCC1c1ccc2c(c1)OCO2 has the educts CCO, CCOC(=O)C1C(=O)NCC1c1ccc2c(c1)OCO2, COc1ccc(CCl)cc1OC, and [Na] and the products CCOC(=O)C1(Cc2ccc(OC)c(OC)c2)C(=O)NCC1c1ccc2c(c1)OCO2. | [] | null | |
The reaction SMILES (RXNSMILES) CCO.CCOC(=O)C=C1NCCN1.CCOC(=O)CC(=O)C=Cc1cccs1>>CCOC(=O)C1=C(C)N2CCNC2=C(C(=O)OCC)C1Cc1cccs1 has the educts CCO, CCOC(=O)C=C1NCCN1, and CCOC(=O)CC(=O)C=Cc1cccs1 and the reaction products CCOC(=O)C1=C(C)N2CCNC2=C(C(=O)OCC)C1Cc1cccs1. | The reaction SMILES (RXNSMILES) CCO.CCOC(=O)C=C1NCCN1.CCOC(=O)CC(=O)C=Cc1cccs1>>CCOC(=O)C1=C(C)N2CCNC2=C(C(=O)OCC)C1Cc1cccs1 has the educts CCO, CCOC(=O)C=C1NCCN1, and CCOC(=O)CC(=O)C=Cc1cccs1 and the reaction products CCOC(=O)C1=C(C)N2CCNC2=C(C(=O)OCC)C1Cc1cccs1. | [] | null | |
The reaction SMILES string O=C1CC=Cc2ccccc21.O=C1CCc2c(O)cccc2C1.Oc1cccc2c1CCC(O)C2>>OC1CCc2c(cccc2OCC2CO2)C1 has the reaction educts O=C1CC=Cc2ccccc21, O=C1CCc2c(O)cccc2C1, and Oc1cccc2c1CCC(O)C2 and the reaction products OC1CCc2c(cccc2OCC2CO2)C1. | The reaction SMILES string O=C1CC=Cc2ccccc21.O=C1CCc2c(O)cccc2C1.Oc1cccc2c1CCC(O)C2>>OC1CCc2c(cccc2OCC2CO2)C1 has the reaction educts O=C1CC=Cc2ccccc21, O=C1CCc2c(O)cccc2C1, and Oc1cccc2c1CCC(O)C2 and the reaction products OC1CCc2c(cccc2OCC2CO2)C1. | [] | null | |
The RXNSMILES C1=NCCN1Nc1nc2ccccc2[nH]1.O=C([O-])[O-].O=S(=O)(O)O.O=S(=O)=O.[Ca+2]>>O=S(=O)(O)c1ccc2nc(NC3=NCCN3)[nH]c2c1 has the educts C1=NCCN1Nc1nc2ccccc2[nH]1, O=C([O-])[O-], O=S(=O)(O)O, O=S(=O)=O, and [Ca+2] and the reaction products O=S(=O)(O)c1ccc2nc(NC3=NCCN3)[nH]c2c1. | The RXNSMILES C1=NCCN1Nc1nc2ccccc2[nH]1.O=C([O-])[O-].O=S(=O)(O)O.O=S(=O)=O.[Ca+2]>>O=S(=O)(O)c1ccc2nc(NC3=NCCN3)[nH]c2c1 has the educts C1=NCCN1Nc1nc2ccccc2[nH]1, O=C([O-])[O-], O=S(=O)(O)O, O=S(=O)=O, and [Ca+2] and the reaction products O=S(=O)(O)c1ccc2nc(NC3=NCCN3)[nH]c2c1. | [] | null | |
The reaction SMILES string CC(C)O.CC(O)C(=O)O.CN(C)CCO.O>>CC(O)C(=O)OCCN(C)C has the reaction educts CC(C)O, CC(O)C(=O)O, CN(C)CCO, and O and the products CC(O)C(=O)OCCN(C)C. | The reaction SMILES string CC(C)O.CC(O)C(=O)O.CN(C)CCO.O>>CC(O)C(=O)OCCN(C)C has the reaction educts CC(C)O, CC(O)C(=O)O, CN(C)CCO, and O and the products CC(O)C(=O)OCCN(C)C. | [] | null | |
The reaction SMILES (RXNSMILES) CC(=O)OC(C)=O.OC[C@H]1O[C@@H](n2cnc3c(O)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O.c1ccncc1>>CC(=O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(Nc4ccccc4)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O has the educts CC(=O)OC(C)=O, OC[C@H]1O[C@@H](n2cnc3c(O)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O, and c1ccncc1 and the products CC... | The reaction SMILES (RXNSMILES) CC(=O)OC(C)=O.OC[C@H]1O[C@@H](n2cnc3c(O)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O.c1ccncc1>>CC(=O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(Nc4ccccc4)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O has the educts CC(=O)OC(C)=O, OC[C@H]1O[C@@H](n2cnc3c(O)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O, and c1ccncc1 and the products CC... | [] | null | |
The RXNSMILES Cl.OC(CCCN1CCCCC1)c1ccc(F)cc1.[Mn+4].[O-2].c1ccccc1>>O=C(CCCN1CCCCC1)c1ccc(F)cc1 has the educts Cl, OC(CCCN1CCCCC1)c1ccc(F)cc1, [Mn+4], [O-2], and c1ccccc1 and the products O=C(CCCN1CCCCC1)c1ccc(F)cc1. | The RXNSMILES Cl.OC(CCCN1CCCCC1)c1ccc(F)cc1.[Mn+4].[O-2].c1ccccc1>>O=C(CCCN1CCCCC1)c1ccc(F)cc1 has the educts Cl, OC(CCCN1CCCCC1)c1ccc(F)cc1, [Mn+4], [O-2], and c1ccccc1 and the products O=C(CCCN1CCCCC1)c1ccc(F)cc1. | [] | null | |
The RXNSMILES BrCCCCCCCCCCCCCCCCCCc1ccccc1.CCO.NCCCCCCN>>NCCCCCCNCCCCCCCCCCCCCCCCCCc1ccccc1 has the starting materials BrCCCCCCCCCCCCCCCCCCc1ccccc1, CCO, and NCCCCCCN and the products NCCCCCCNCCCCCCCCCCCCCCCCCCc1ccccc1. | The RXNSMILES BrCCCCCCCCCCCCCCCCCCc1ccccc1.CCO.NCCCCCCN>>NCCCCCCNCCCCCCCCCCCCCCCCCCc1ccccc1 has the starting materials BrCCCCCCCCCCCCCCCCCCc1ccccc1, CCO, and NCCCCCCN and the products NCCCCCCNCCCCCCCCCCCCCCCCCCc1ccccc1. | [] | null | |
The reaction SMILES CCCCO.Cc1ccc(S(=O)(=O)O)cc1.O.O=C(CBr)c1ccc(Cl)cc1Cl.OCC(O)COc1ccc2ccccc2c1.c1ccccc1>>Clc1ccc(C2(CBr)OCC(COc3ccc4ccccc4c3)O2)c(Cl)c1 has the educts CCCCO, Cc1ccc(S(=O)(=O)O)cc1, O, O=C(CBr)c1ccc(Cl)cc1Cl, OCC(O)COc1ccc2ccccc2c1, and c1ccccc1 and the reaction products Clc1ccc(C2(CBr)OCC(COc3ccc4ccccc... | The reaction SMILES CCCCO.Cc1ccc(S(=O)(=O)O)cc1.O.O=C(CBr)c1ccc(Cl)cc1Cl.OCC(O)COc1ccc2ccccc2c1.c1ccccc1>>Clc1ccc(C2(CBr)OCC(COc3ccc4ccccc4c3)O2)c(Cl)c1 has the educts CCCCO, Cc1ccc(S(=O)(=O)O)cc1, O, O=C(CBr)c1ccc(Cl)cc1Cl, OCC(O)COc1ccc2ccccc2c1, and c1ccccc1 and the reaction products Clc1ccc(C2(CBr)OCC(COc3ccc4ccccc... | [] | null | |
The reaction SMILES (RXNSMILES) CC(C)(C#N)N=NC(C)(C)C#N.CC1=CC(=O)CC(C)(C)C1.ClC(Cl)(Cl)Cl.O=C1CCC(=O)N1Br>>CC1=CC(=O)CC(C)(C)C1Br has the reaction educts CC(C)(C#N)N=NC(C)(C)C#N, CC1=CC(=O)CC(C)(C)C1, ClC(Cl)(Cl)Cl, and O=C1CCC(=O)N1Br and the reaction products CC1=CC(=O)CC(C)(C)C1Br. | The reaction SMILES (RXNSMILES) CC(C)(C#N)N=NC(C)(C)C#N.CC1=CC(=O)CC(C)(C)C1.ClC(Cl)(Cl)Cl.O=C1CCC(=O)N1Br>>CC1=CC(=O)CC(C)(C)C1Br has the reaction educts CC(C)(C#N)N=NC(C)(C)C#N, CC1=CC(=O)CC(C)(C)C1, ClC(Cl)(Cl)Cl, and O=C1CCC(=O)N1Br and the reaction products CC1=CC(=O)CC(C)(C)C1Br. | [] | null | |
The reaction SMILES (RXNSMILES) COCCOCCO.NN.Nc1nc2c(Cl)cccc2s1.O>>NNc1nc2c(Cl)cccc2s1 has the educts COCCOCCO, NN, Nc1nc2c(Cl)cccc2s1, and O and the reaction products NNc1nc2c(Cl)cccc2s1. | The reaction SMILES (RXNSMILES) COCCOCCO.NN.Nc1nc2c(Cl)cccc2s1.O>>NNc1nc2c(Cl)cccc2s1 has the educts COCCOCCO, NN, Nc1nc2c(Cl)cccc2s1, and O and the reaction products NNc1nc2c(Cl)cccc2s1. | [] | null | |
The reaction SMILES (RXNSMILES) CCC1CCCC(C)C1=O.CCOCC.COCC(C)N.Cc1ccccc1.Cl[Ti](Cl)(Cl)Cl>>CCC1CCCC(C)C1=NC(C)COC has the starting materials CCC1CCCC(C)C1=O, CCOCC, COCC(C)N, Cc1ccccc1, and Cl[Ti](Cl)(Cl)Cl and the reaction products CCC1CCCC(C)C1=NC(C)COC. | The reaction SMILES (RXNSMILES) CCC1CCCC(C)C1=O.CCOCC.COCC(C)N.Cc1ccccc1.Cl[Ti](Cl)(Cl)Cl>>CCC1CCCC(C)C1=NC(C)COC has the starting materials CCC1CCCC(C)C1=O, CCOCC, COCC(C)N, Cc1ccccc1, and Cl[Ti](Cl)(Cl)Cl and the reaction products CCC1CCCC(C)C1=NC(C)COC. | [] | null | |
The reaction SMILES string CC(C)=O.CCO.ClCCl.FC(F)(F)SCl>>CC(=O)CSC(F)(F)F has the starting materials CC(C)=O, CCO, ClCCl, and FC(F)(F)SCl and the reaction products CC(=O)CSC(F)(F)F. | The reaction SMILES string CC(C)=O.CCO.ClCCl.FC(F)(F)SCl>>CC(=O)CSC(F)(F)F has the starting materials CC(C)=O, CCO, ClCCl, and FC(F)(F)SCl and the reaction products CC(=O)CSC(F)(F)F. | [] | null | |
The reaction SMILES (RXNSMILES) CC(C)(C)N(CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)Cc1ccccc1.CCO.CO.[BH4-].[Na+]>>CC(C)(C)N(Cc1ccccc1)CC(O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 has the reaction educts CC(C)(C)N(CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)Cc1ccccc1, CCO, CO, [BH4-], and [Na+] and the reaction products CC(C)(C)N(Cc1... | The reaction SMILES (RXNSMILES) CC(C)(C)N(CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)Cc1ccccc1.CCO.CO.[BH4-].[Na+]>>CC(C)(C)N(Cc1ccccc1)CC(O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 has the reaction educts CC(C)(C)N(CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)Cc1ccccc1, CCO, CO, [BH4-], and [Na+] and the reaction products CC(C)(C)N(Cc1... | [] | null | |
The RXNSMILES Cc1ccccc1.Cl.ClCCCN1CCCCC1.O.Oc1ccc2c(c1)-c1ccc(O)c3cccc-2c13.[Na+].[OH-]>>c1cc2c3c(ccc(OCCCN4CCCCC4)c3c1)-c1cc(OCCCN3CCCCC3)ccc1-2 has the educts Cc1ccccc1, Cl, ClCCCN1CCCCC1, O, Oc1ccc2c(c1)-c1ccc(O)c3cccc-2c13, [Na+], and [OH-] and the products c1cc2c3c(ccc(OCCCN4CCCCC4)c3c1)-c1cc(OCCCN3CCCCC3)ccc1-2. | The RXNSMILES Cc1ccccc1.Cl.ClCCCN1CCCCC1.O.Oc1ccc2c(c1)-c1ccc(O)c3cccc-2c13.[Na+].[OH-]>>c1cc2c3c(ccc(OCCCN4CCCCC4)c3c1)-c1cc(OCCCN3CCCCC3)ccc1-2 has the educts Cc1ccccc1, Cl, ClCCCN1CCCCC1, O, Oc1ccc2c(c1)-c1ccc(O)c3cccc-2c13, [Na+], and [OH-] and the products c1cc2c3c(ccc(OCCCN4CCCCC4)c3c1)-c1cc(OCCCN3CCCCC3)ccc1-2. | [] | null | |
The reaction SMILES Cl.ClCCl.O=C(Cl)CCCCl.[Al+3].[Cl-].c1ccc2c(c1)Cc1ccccc1-2>>O=C(CCCCl)c1ccc2c(c1)Cc1cc(C(=O)CCCCl)ccc1-2 has the educts Cl, ClCCl, O=C(Cl)CCCCl, [Al+3], [Cl-], and c1ccc2c(c1)Cc1ccccc1-2 and the products O=C(CCCCl)c1ccc2c(c1)Cc1cc(C(=O)CCCCl)ccc1-2. | The reaction SMILES Cl.ClCCl.O=C(Cl)CCCCl.[Al+3].[Cl-].c1ccc2c(c1)Cc1ccccc1-2>>O=C(CCCCl)c1ccc2c(c1)Cc1cc(C(=O)CCCCl)ccc1-2 has the educts Cl, ClCCl, O=C(Cl)CCCCl, [Al+3], [Cl-], and c1ccc2c(c1)Cc1ccccc1-2 and the products O=C(CCCCl)c1ccc2c(c1)Cc1cc(C(=O)CCCCl)ccc1-2. | [] | null | |
The reaction SMILES CC(=O)O.COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23CC(O)CO3)C1.O>>C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC21CC(O)CO1)CC(=O)CC4 has the reaction educts CC(=O)O, COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23CC(O)CO3)C1, and O and the products C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC21CC(O)CO... | The reaction SMILES CC(=O)O.COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23CC(O)CO3)C1.O>>C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC21CC(O)CO1)CC(=O)CC4 has the reaction educts CC(=O)O, COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23CC(O)CO3)C1, and O and the products C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC21CC(O)CO... | [] | null | |
The reaction SMILES (RXNSMILES) CCC=CCCS.O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c2[nH]c(C(F)(F)F)nc12.[Na]>>CCC=CCCSc1c(C(F)(F)F)cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12 has the reaction educts CCC=CCCS, O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c2[nH]c(C(F)(F)F)nc12, and [Na] and the products CCC=CCCSc1c(C(F)(F)F)cc([N+](=O)[O-])c2nc(C(F)(... | The reaction SMILES (RXNSMILES) CCC=CCCS.O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c2[nH]c(C(F)(F)F)nc12.[Na]>>CCC=CCCSc1c(C(F)(F)F)cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12 has the reaction educts CCC=CCCS, O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c2[nH]c(C(F)(F)F)nc12, and [Na] and the products CCC=CCCSc1c(C(F)(F)F)cc([N+](=O)[O-])c2nc(C(F)(... | [] | null | |
The reaction SMILES CCCCCCCCO.N#Cc1cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c2c1Cl.[Na]>>CCCCCCCCOc1c(C#N)cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12 has the reaction educts CCCCCCCCO, N#Cc1cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c2c1Cl, and [Na] and the products CCCCCCCCOc1c(C#N)cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12. | The reaction SMILES CCCCCCCCO.N#Cc1cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c2c1Cl.[Na]>>CCCCCCCCOc1c(C#N)cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12 has the reaction educts CCCCCCCCO, N#Cc1cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c2c1Cl, and [Na] and the products CCCCCCCCOc1c(C#N)cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12. | [] | null | |
The reaction SMILES (RXNSMILES) CC(C)(C)S.O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c2[nH]c(C(F)(F)F)nc12.[K]>>CC(C)(C)Sc1c(C(F)(F)F)cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12 has the educts CC(C)(C)S, O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c2[nH]c(C(F)(F)F)nc12, and [K] and the products CC(C)(C)Sc1c(C(F)(F)F)cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH... | The reaction SMILES (RXNSMILES) CC(C)(C)S.O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c2[nH]c(C(F)(F)F)nc12.[K]>>CC(C)(C)Sc1c(C(F)(F)F)cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12 has the educts CC(C)(C)S, O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c2[nH]c(C(F)(F)F)nc12, and [K] and the products CC(C)(C)Sc1c(C(F)(F)F)cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH... | [] | null | |
The reaction SMILES string ClCCl.O=C1c2ccccc2C(=O)c2ccccc21.O=S(=O)(O)O.O=[N+]([O-])O>>O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] has the starting materials ClCCl, O=C1c2ccccc2C(=O)c2ccccc21, O=S(=O)(O)O, and O=[N+]([O-])O and the products O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]. | The reaction SMILES string ClCCl.O=C1c2ccccc2C(=O)c2ccccc21.O=S(=O)(O)O.O=[N+]([O-])O>>O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] has the starting materials ClCCl, O=C1c2ccccc2C(=O)c2ccccc21, O=S(=O)(O)O, and O=[N+]([O-])O and the products O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]. | [] | null | |
The RXNSMILES C=C(C)C#N.CCO.CCOCC.CSC>>CCOC(CC(C)C#N)(CC(C)C#N)C(C)=O has the starting materials C=C(C)C#N, CCO, CCOCC, and CSC and the products CCOC(CC(C)C#N)(CC(C)C#N)C(C)=O. | The RXNSMILES C=C(C)C#N.CCO.CCOCC.CSC>>CCOC(CC(C)C#N)(CC(C)C#N)C(C)=O has the starting materials C=C(C)C#N, CCO, CCOCC, and CSC and the products CCOC(CC(C)C#N)(CC(C)C#N)C(C)=O. | [] | null | |
The RXNSMILES CC(=CCO)CCC=C(C)CCC(=O)C(C)C.CC(=O)OC(C)=O>>CC(=O)OCC=C(C)CCC=C(C)CCC(=O)C(C)C has the educts CC(=CCO)CCC=C(C)CCC(=O)C(C)C and CC(=O)OC(C)=O and the products CC(=O)OCC=C(C)CCC=C(C)CCC(=O)C(C)C. | The RXNSMILES CC(=CCO)CCC=C(C)CCC(=O)C(C)C.CC(=O)OC(C)=O>>CC(=O)OCC=C(C)CCC=C(C)CCC(=O)C(C)C has the educts CC(=CCO)CCC=C(C)CCC(=O)C(C)C and CC(=O)OC(C)=O and the products CC(=O)OCC=C(C)CCC=C(C)CCC(=O)C(C)C. | [] | null | |
The reaction SMILES string C1CCOC1.CC=O.Clc1cc(Br)ccc1-c1ccccc1.O.[Cl-].[Mg].[NH4+]>>CC(O)c1ccc(-c2ccccc2)c(Cl)c1 has the reaction educts C1CCOC1, CC=O, Clc1cc(Br)ccc1-c1ccccc1, O, [Cl-], [Mg], and [NH4+] and the products CC(O)c1ccc(-c2ccccc2)c(Cl)c1. | The reaction SMILES string C1CCOC1.CC=O.Clc1cc(Br)ccc1-c1ccccc1.O.[Cl-].[Mg].[NH4+]>>CC(O)c1ccc(-c2ccccc2)c(Cl)c1 has the reaction educts C1CCOC1, CC=O, Clc1cc(Br)ccc1-c1ccccc1, O, [Cl-], [Mg], and [NH4+] and the products CC(O)c1ccc(-c2ccccc2)c(Cl)c1. | [] | null | |
The reaction SMILES CCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1.O=C(O)C(F)(F)F>>CCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1 has the reaction educts CCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1 and O=C(O)C(F)(F)F and the products CCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1. | The reaction SMILES CCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1.O=C(O)C(F)(F)F>>CCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1 has the reaction educts CCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1 and O=C(O)C(F)(F)F and the products CCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1. | [] | null | |
The reaction SMILES string CC(C)(C)OC(=O)C=O.O.O=C1NC(SCC#Cc2ccc(F)cc2)C1NC(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1>>CC(C)(C)OC(=O)C(O)N1C(=O)C(NC(c2ccccc2)(c2ccccc2)c2ccccc2)C1SCC#Cc1ccc(F)cc1 has the starting materials CC(C)(C)OC(=O)C=O, O, O=C1NC(SCC#Cc2ccc(F)cc2)C1NC(c1ccccc1)(c1ccccc1)c1ccccc1, and c1ccccc1 and the r... | The reaction SMILES string CC(C)(C)OC(=O)C=O.O.O=C1NC(SCC#Cc2ccc(F)cc2)C1NC(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1>>CC(C)(C)OC(=O)C(O)N1C(=O)C(NC(c2ccccc2)(c2ccccc2)c2ccccc2)C1SCC#Cc1ccc(F)cc1 has the starting materials CC(C)(C)OC(=O)C=O, O, O=C1NC(SCC#Cc2ccc(F)cc2)C1NC(c1ccccc1)(c1ccccc1)c1ccccc1, and c1ccccc1 and the r... | [] | null |
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Dataset Details
Dataset Description
The USPTO dataset is a collection of reaction mined from US patents.
- Curated by:
- License: CC0
Dataset Sources
Citation
BibTeX:
@article{Lowe2017,
author = "Daniel Lowe",
title = "{Chemical reactions from US patents (1976-Sep2016)}",
year = "2017",
month = "6",
url = "https://figshare.com/articles/dataset/Chemical_reactions_from_US_patents_1976-Sep2016_/5104873",
doi = "10.6084/m9.figshare.5104873.v1"
}
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