input stringlengths 243 729 | output stringlengths 24 1.03k | raw_data stringlengths 32 3.78k | label dict |
|---|---|---|---|
<SMILES> CC(=O)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC(=O)c1ccc2[nH]ccc2c1.C(=O)(OC(=O)OC(C)(C)C)OC(C)(C)C </answer> | [C:12](=[O:13])([O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[O:27][C:25]([O:24][C:21]([CH3:20])([CH3:22])[CH3:23])=[O:26].[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9][cH:10][nH:11]2)[cH:19]1>>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9][cH:10][n:11]2[C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[C... | {
"reactants": "CC(=O)c1ccc2[nH]ccc2c1.C(=O)(OC(=O)OC(C)(C)C)OC(C)(C)C"
} |
<SMILES> Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@H]3[C@@H]2OC[C@@H]3O)cc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Cc1ccc(S(=O)(=O)O[C@@H]2CN[C@H]3[C@@H]2OC[C@@H]3O)cc1.C(=O)(OC(=O)OC(C)(C)C)OC(C)(C)C </answer> | [C:13](=[O:14])([O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[O:35][C:33]([O:32][C:29]([CH3:28])([CH3:30])[CH3:31])=[O:34].[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][C@@H:10]2[CH2:11][NH:12][C@H:20]3[C@@H:21]2[O:22][CH2:23][C@@H:24]3[OH:25])[cH:26][cH:27]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8]... | {
"reactants": "Cc1ccc(S(=O)(=O)O[C@@H]2CN[C@H]3[C@@H]2OC[C@@H]3O)cc1.C(=O)(OC(=O)OC(C)(C)C)OC(C)(C)C"
} |
<SMILES> CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OC)cc2)c1CBr </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OC)cc2)c1C.BrN1C(=O)CCC1=O </answer> | [Br:28][N:35]1[C:30](=[O:29])[CH2:31][CH2:32][C:33]1=[O:34].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][n:8](-[c:9]2[cH:10][cH:11][c:12]([Cl:13])[cH:14][c:15]2[Cl:16])[c:17](-[c:18]2[cH:19][cH:20][c:21]([O:22][CH3:23])[cH:24][cH:25]2)[c:26]1[CH3:27]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][n:8](-[c:9]2[cH:10][cH:11... | {
"reactants": "CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OC)cc2)c1C.BrN1C(=O)CCC1=O"
} |
<SMILES> CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(C#N)cc2s1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(C#N)cc2s1 </answer> | [CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[O:36][C:34]([O:33][C:30]([CH3:29])([CH3:31])[CH3:32])=[O:35].[NH2:8][c:9]1[n:10][c:11]2[c:12](-[c:13]3[cH:14][cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21]3)[cH:22][c:23]([C:24]#[N:25])[cH:26][c:27]2[s:28]1>>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:... | {
"reactants": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(C#N)cc2s1"
} |
<SMILES> O=C(NCc1ccccc1S(=O)(=O)C1CC1)C(F)(F)F </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> O=C(OC(=O)C(F)(F)F)C(F)(F)F.NCc1ccccc1S(=O)(=O)C1CC1 </answer> | [NH2:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][c:10]1[S:11](=[O:12])(=[O:13])[CH:14]1[CH2:15][CH2:16]1.[O:1]=[C:2]([C:17]([F:18])([F:19])[F:20])[O:23][C:22](=[O:21])[C:24]([F:25])([F:26])[F:27]>>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][c:10]1[S:11](=[O:12])(=[O:13])[CH:14]1[CH2:15][CH2:16]1)[C:17]([F:18])(... | {
"reactants": "O=C(OC(=O)C(F)(F)F)C(F)(F)F.NCc1ccccc1S(=O)(=O)C1CC1"
} |
<SMILES> C[Si](C)(C)OC(=O)/C=C/CBr </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> C[Si](C)(C)OC(=O)/C=C/C.BrN1C(=O)CCC1=O </answer> | [Br:11][N:18]1[C:13](=[O:12])[CH2:14][CH2:15][C:16]1=[O:17].[CH3:1][Si:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])/[CH:8]=[CH:9]/[CH3:10]>>[CH3:1][Si:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])/[CH:8]=[CH:9]/[CH2:10][Br:11] | {
"reactants": "C[Si](C)(C)OC(=O)/C=C/C.BrN1C(=O)CCC1=O"
} |
<SMILES> CC(C)(C)OC(=O)N1CCc2oc3c(Cl)cc(S(=O)c4ccccc4)cc3c2C1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC(C)(C)OC(=O)N1CCc2oc3c(Cl)cc(Sc4ccccc4)cc3c2C1.OOC(=O)c1cccc(Cl)c1 </answer> | [CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[o:12][c:13]3[c:14]([Cl:15])[cH:16][c:17]([S:18][c:20]4[cH:21][cH:22][cH:23][cH:24][cH:25]4)[cH:26][c:27]3[c:28]2[CH2:29]1.[OH:19][O:32][C:31](=[O:30])[c:33]1[cH:34][cH:35][cH:36][c:37]([Cl:38])[cH:39]1>>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6]... | {
"reactants": "CC(C)(C)OC(=O)N1CCc2oc3c(Cl)cc(Sc4ccccc4)cc3c2C1.OOC(=O)c1cccc(Cl)c1"
} |
<SMILES> CC(C)(C)OC(=O)n1cnc(C=O)c1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.[nH]1cnc(C=O)c1 </answer> | [CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[O:22][C:20]([O:19][C:16]([CH3:15])([CH3:17])[CH3:18])=[O:21].[nH:8]1[cH:9][n:10][c:11]([CH:12]=[O:13])[cH:14]1>>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[cH:9][n:10][c:11]([CH:12]=[O:13])[cH:14]1 | {
"reactants": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.[nH]1cnc(C=O)c1"
} |
<SMILES> Clc1cc(Cl)c(CBr)cn1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Clc1cc(Cl)c(C)cn1.BrN1C(=O)CCC1=O </answer> | [Br:8][N:17]1[C:12](=[O:11])[CH2:13][CH2:14][C:15]1=[O:16].[Cl:1][c:2]1[cH:3][c:4]([Cl:5])[c:6]([CH3:7])[cH:9][n:10]1>>[Cl:1][c:2]1[cH:3][c:4]([Cl:5])[c:6]([CH2:7][Br:8])[cH:9][n:10]1 | {
"reactants": "Clc1cc(Cl)c(C)cn1.BrN1C(=O)CCC1=O"
} |
<SMILES> COc1nc2ccc(C(=O)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COc1nc2ccc(C(O)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1 </answer> | [CH3:1][O:2][c:3]1[n:4][c:5]2[cH:6][cH:7][c:8]([CH:9]([OH:10])[c:11]3[cH:12][n:13][n:14][n:15]3[CH3:16])[cH:17][c:18]2[c:19]([Cl:20])[c:21]1[CH2:22][c:23]1[cH:24][cH:25][c:26]([C:27]([F:28])([F:29])[F:30])[cH:31][cH:32]1>>[CH3:1][O:2][c:3]1[n:4][c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[c:11]3[cH:12][n:13][n:14][n:15]3[CH3... | {
"reactants": "COc1nc2ccc(C(O)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1"
} |
<SMILES> CC(=O)c1nc2cc(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)ccc2s1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC(O)c1nc2cc(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)ccc2s1 </answer> | [CH3:1][CH:2]([OH:3])[c:4]1[n:5][c:6]2[cH:7][c:8]([NH:9][C:10](=[O:11])[c:12]3[cH:13][cH:14][c:15](/[CH:16]=[CH:17]/[C:18]([F:19])([F:20])[F:21])[cH:22][c:23]3[CH3:24])[cH:25][cH:26][c:27]2[s:28]1>>[CH3:1][C:2](=[O:3])[c:4]1[n:5][c:6]2[cH:7][c:8]([NH:9][C:10](=[O:11])[c:12]3[cH:13][cH:14][c:15](/[CH:16]=[CH:17]/[C:18](... | {
"reactants": "CC(O)c1nc2cc(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)ccc2s1"
} |
<SMILES> CCOC(=O)C1CCC2(CC1)OCCO2 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CCOC(=O)C1CCC(=O)CC1.C(O)CO </answer> | [CH2:13]([CH2:14][OH:15])[OH:16].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:12])[CH2:10][CH2:11]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9]2([CH2:10][CH2:11]1)[O:12][CH2:13][CH2:14][O:15]2 | {
"reactants": "CCOC(=O)C1CCC(=O)CC1.C(O)CO"
} |
<SMILES> CCCCc1ncc(C(C)=O)n1Cc1ccccc1Cl </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CCCCc1ncc(C(C)O)n1Cc1ccccc1Cl </answer> | [CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[n:6][cH:7][c:8]([CH:9]([CH3:10])[OH:11])[n:12]1[CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][c:19]1[Cl:20]>>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[n:6][cH:7][c:8]([C:9]([CH3:10])=[O:11])[n:12]1[CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][c:19]1[Cl:20] | {
"reactants": "CCCCc1ncc(C(C)O)n1Cc1ccccc1Cl"
} |
<SMILES> CC1(c2cc3ccc[n+]([O-])c3[nH]2)CC1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC1(c2cc3cccnc3[nH]2)CC1.OOC(=O)c1cccc(Cl)c1 </answer> | [CH3:1][C:2]1([c:3]2[cH:4][c:5]3[cH:6][cH:7][cH:8][n:9][c:11]3[nH:12]2)[CH2:13][CH2:14]1.[OH:10][O:17][C:16](=[O:15])[c:18]1[cH:19][cH:20][cH:21][c:22]([Cl:23])[cH:24]1>>[CH3:1][C:2]1([c:3]2[cH:4][c:5]3[cH:6][cH:7][cH:8][n+:9]([O-:10])[c:11]3[nH:12]2)[CH2:13][CH2:14]1 | {
"reactants": "CC1(c2cc3cccnc3[nH]2)CC1.OOC(=O)c1cccc(Cl)c1"
} |
<SMILES> O=Cc1ccc(F)c([N+](=O)[O-])c1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> OCc1ccc(F)c([N+](=O)[O-])c1 </answer> | [OH:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([F:7])[c:8]([N+:9](=[O:10])[O-:11])[cH:12]1>>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]([F:7])[c:8]([N+:9](=[O:10])[O-:11])[cH:12]1 | {
"reactants": "OCc1ccc(F)c([N+](=O)[O-])c1"
} |
<SMILES> Cc1cccc(C#Cc2ccc(-c3ccnn3C)cc2)n1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Cc1cccc(C#C[Si](C)(C)C)n1.c1(Br)ccc(-c2ccnn2C)cc1 </answer> | [CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([C:7]#[C:8][Si:24]([CH3:23])([CH3:25])[CH3:26])[n:21]1.[c:9]1([Br:22])[cH:10][cH:11][c:12](-[c:13]2[cH:14][cH:15][n:16][n:17]2[CH3:18])[cH:19][cH:20]1>>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([C:7]#[C:8][c:9]2[cH:10][cH:11][c:12](-[c:13]3[cH:14][cH:15][n:16][n:17]3[CH3:18])[cH:19][cH:2... | {
"reactants": "Cc1cccc(C#C[Si](C)(C)C)n1.c1(Br)ccc(-c2ccnn2C)cc1"
} |
<SMILES> Nc1ccc(-c2c(F)cccc2C(F)(F)F)cc1[N+](=O)[O-] </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].c1(Br)c(F)cccc1C(F)(F)F </answer> | [NH2:1][c:2]1[cH:3][cH:4][c:5]([B:27]2[O:26][C:24]([CH3:23])([CH3:25])[C:29]([CH3:30])([CH3:31])[O:28]2)[cH:17][c:18]1[N+:19](=[O:20])[O-:21].[c:6]1([Br:22])[c:7]([F:8])[cH:9][cH:10][cH:11][c:12]1[C:13]([F:14])([F:15])[F:16]>>[NH2:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([F:8])[cH:9][cH:10][cH:11][c:12]2[C:13]([F:14])([F... | {
"reactants": "Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].c1(Br)c(F)cccc1C(F)(F)F"
} |
<SMILES> CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3C(CC)CO)cn1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(B2OC(C)(C)C(C)(C)O2)cn1.c1(I)ccc2c(c1)c(=O)c(C(=O)OCC)cn2C(CC)CO </answer> | [CH3:1][CH2:2][NH:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][c:9](-[c:10]2[n:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][s:18]2)[c:19]([B:47]2[O:46][C:44]([CH3:43])([CH3:45])[C:49]([CH3:50])([CH3:51])[O:48]2)[cH:41][n:42]1.[c:20]1([I:52])[cH:21][cH:22][c:23]2[c:24]([cH:25]1)[c:26](=[O:27])[c:28]([C:29](=[O:30])[O:31][CH2:32]... | {
"reactants": "CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(B2OC(C)(C)C(C)(C)O2)cn1.c1(I)ccc2c(c1)c(=O)c(C(=O)OCC)cn2C(CC)CO"
} |
<SMILES> Nc1ncc(Br)cc1C(=O)c1ccccc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Nc1ncc(Br)cc1C(=O)N(C)OC.[c]1([Mg+])ccccc1 </answer> | [NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[cH:7][c:8]1[C:9](=[O:10])[N:19]([O:18][CH3:17])[CH3:20].[c:11]1([Mg+:21])[cH:12][cH:13][cH:14][cH:15][cH:16]1>>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[cH:7][c:8]1[C:9](=[O:10])[c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1 | {
"reactants": "Nc1ncc(Br)cc1C(=O)N(C)OC.[c]1([Mg+])ccccc1"
} |
<SMILES> COCCn1cc(-c2cccc(CCOCCC(=O)OC(C)(C)C)c2)cn1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.c1(Br)cccc(CCOCCC(=O)OC(C)(C)C)c1 </answer> | [CH3:1][O:2][CH2:3][CH2:4][n:5]1[cH:6][c:7]([B:33]2[O:32][C:30]([CH3:29])([CH3:31])[C:35]([CH3:36])([CH3:37])[O:34]2)[cH:26][n:27]1.[c:8]1([Br:28])[cH:9][cH:10][cH:11][c:12]([CH2:13][CH2:14][O:15][CH2:16][CH2:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25]1>>[CH3:1][O:2][CH2:3][CH2:4][n:5]1[cH:6][c:7... | {
"reactants": "COCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.c1(Br)cccc(CCOCCC(=O)OC(C)(C)C)c1"
} |
<SMILES> CCOC(=O)CC(=O)CC(O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1CC </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CCOC(=O)CC(C)=O.C(=O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1CC </answer> | [CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[CH3:9].[CH:10](=[O:11])[CH:12]=[CH:13][C:14](=[C:15]([c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]1)[c:23]1[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]1)[c:30]1[n:31][n:32][n:33][n:34]1[CH2:35][CH3:36]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[CH2:9][CH... | {
"reactants": "CCOC(=O)CC(C)=O.C(=O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1CC"
} |
<SMILES> COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3c(c2)OCCN3c2ccc(C(F)(F)F)cc2-c2ccnn2C)cc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3c(c2)OCCN3c2ccc(C(F)(F)F)cc2Cl)cc1.c1(B2OC(C)(C)C(C)(C)O2)ccnn1C </answer> | [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][N:8]([c:9]2[n:10][cH:11][cH:12][s:13]2)[S:14](=[O:15])(=[O:16])[c:17]2[cH:18][cH:19][c:20]3[c:21]([cH:22]2)[O:23][CH2:24][CH2:25][N:26]3[c:27]2[cH:28][cH:29][c:30]([C:31]([F:32])([F:33])[F:34])[cH:35][c:36]2[Cl:54])[cH:43][cH:44]1.[c:37]1([B:49]2[O:48][C:46]([CH3:45])([CH3:47... | {
"reactants": "COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3c(c2)OCCN3c2ccc(C(F)(F)F)cc2Cl)cc1.c1(B2OC(C)(C)C(C)(C)O2)ccnn1C"
} |
<SMILES> CC(C)(C)OC(=O)N1CC=C(c2cccc([N+](=O)[O-])c2N)CC1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.c1(Cl)cccc([N+](=O)[O-])c1N </answer> | [CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]=[C:11]([B:28]2[O:27][C:25]([CH3:24])([CH3:26])[C:30]([CH3:31])([CH3:32])[O:29]2)[CH2:22][CH2:23]1.[c:12]1([Cl:33])[cH:13][cH:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[c:20]1[NH2:21]>>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]... | {
"reactants": "CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.c1(Cl)cccc([N+](=O)[O-])c1N"
} |
<SMILES> Brc1cccc(-c2ccccn2)c1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Brc1cccc(B(O)O)c1.c1(Br)ccccn1 </answer> | [Br:1][c:2]1[cH:3][cH:4][cH:5][c:6]([B:16]([OH:15])[OH:17])[cH:13]1.[c:7]1([Br:14])[cH:8][cH:9][cH:10][cH:11][n:12]1>>[Br:1][c:2]1[cH:3][cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][n:12]2)[cH:13]1 | {
"reactants": "Brc1cccc(B(O)O)c1.c1(Br)ccccn1"
} |
<SMILES> COC(=O)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1C </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C.c1(Br)ncn(-c2ccc(OC(F)(F)F)cc2)n1 </answer> | [CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([B:33]2[O:32][C:30]([CH3:29])([CH3:31])[C:35]([CH3:36])([CH3:37])[O:34]2)[cH:25][c:26]1[CH3:27].[c:9]1([Br:28])[n:10][cH:11][n:12](-[c:13]2[cH:14][cH:15][c:16]([O:17][C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[n:24]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[... | {
"reactants": "COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C.c1(Br)ncn(-c2ccc(OC(F)(F)F)cc2)n1"
} |
<SMILES> Fc1ncccc1-c1ccc2c(c1)-c1nc(-c3ncnn3CC(F)(F)F)cn1CCO2 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Fc1ncccc1B(O)O.c1(Br)ccc2c(c1)-c1nc(-c3ncnn3CC(F)(F)F)cn1CCO2 </answer> | [F:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[B:34]([OH:33])[OH:35].[c:8]1([Br:32])[cH:9][cH:10][c:11]2[c:12]([cH:13]1)-[c:14]1[n:15][c:16](-[c:17]3[n:18][cH:19][n:20][n:21]3[CH2:22][C:23]([F:24])([F:25])[F:26])[cH:27][n:28]1[CH2:29][CH2:30][O:31]2>>[F:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1-[c:8]1[cH:9][cH:10][c:11]2[c:12]([... | {
"reactants": "Fc1ncccc1B(O)O.c1(Br)ccc2c(c1)-c1nc(-c3ncnn3CC(F)(F)F)cn1CCO2"
} |
<SMILES> O=C1Cc2cc(-c3nnc(-c4ccccc4)s3)ccc2N1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> O=C1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2N1.c1(Br)nnc(-c2ccccc2)s1 </answer> | [O:1]=[C:2]1[CH2:3][c:4]2[cH:5][c:6]([B:27]3[O:26][C:24]([CH3:23])([CH3:25])[C:29]([CH3:30])([CH3:31])[O:28]3)[cH:18][cH:19][c:20]2[NH:21]1.[c:7]1([Br:22])[n:8][n:9][c:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[s:17]1>>[O:1]=[C:2]1[CH2:3][c:4]2[cH:5][c:6](-[c:7]3[n:8][n:9][c:10](-[c:11]4[cH:12][cH:13][cH:14][cH:... | {
"reactants": "O=C1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2N1.c1(Br)nnc(-c2ccccc2)s1"
} |
<SMILES> C[Si](C)(C)C#Cc1cc(-c2cc(-c3ccc(CN4CCCCC4)cc3)cnc2F)c(N)cn1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> C[Si](C)(C)C#C.c1(Br)cc(-c2cc(-c3ccc(CN4CCCCC4)cc3)cnc2F)c(N)cn1 </answer> | [CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[CH:6].[c:7]1([Br:34])[cH:8][c:9](-[c:10]2[cH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([CH2:17][N:18]4[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23]4)[cH:24][cH:25]3)[cH:26][n:27][c:28]2[F:29])[c:30]([NH2:31])[cH:32][n:33]1>>[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[cH:8][c:9](-[c:10... | {
"reactants": "C[Si](C)(C)C#C.c1(Br)cc(-c2cc(-c3ccc(CN4CCCCC4)cc3)cnc2F)c(N)cn1"
} |
<SMILES> Fc1cc(-c2ccc3ccccc3c2)ccn1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Fc1cc(I)ccn1.c1(B(O)O)ccc2ccccc2c1 </answer> | [F:1][c:2]1[cH:3][c:4]([I:18])[cH:15][cH:16][n:17]1.[c:5]1([B:20]([OH:19])[OH:21])[cH:6][cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2[cH:14]1>>[F:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[cH:14]2)[cH:15][cH:16][n:17]1 | {
"reactants": "Fc1cc(I)ccn1.c1(B(O)O)ccc2ccccc2c1"
} |
<SMILES> CC(C)(C#N)c1ccc(CBr)cc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC(C)(C#N)c1ccc(C)cc1.BrN1C(=O)CCC1=O </answer> | [Br:11][N:20]1[C:15](=[O:14])[CH2:16][CH2:17][C:18]1=[O:19].[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:6]1[cH:7][cH:8][c:9]([CH3:10])[cH:12][cH:13]1>>[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:6]1[cH:7][cH:8][c:9]([CH2:10][Br:11])[cH:12][cH:13]1 | {
"reactants": "CC(C)(C#N)c1ccc(C)cc1.BrN1C(=O)CCC1=O"
} |
<SMILES> CCNC(=O)Nc1cc(Cl)c(-c2cncc(C(=O)OCC)c2)cn1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CCNC(=O)Nc1cc(Cl)c(Br)cn1.c1(B2OC(C)(C)C(C)(C)O2)cncc(C(=O)OCC)c1 </answer> | [CH3:1][CH2:2][NH:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][c:9]([Cl:10])[c:11]([Br:25])[cH:23][n:24]1.[c:12]1([B:30]2[O:29][C:27]([CH3:26])([CH3:28])[C:32]([CH3:33])([CH3:34])[O:31]2)[cH:13][n:14][cH:15][c:16]([C:17](=[O:18])[O:19][CH2:20][CH3:21])[cH:22]1>>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][c:9]([Cl:10])[c:1... | {
"reactants": "CCNC(=O)Nc1cc(Cl)c(Br)cn1.c1(B2OC(C)(C)C(C)(C)O2)cncc(C(=O)OCC)c1"
} |
<SMILES> COc1ncc(-c2cc(F)cc3c(C)c4n(c23)CCNC4=O)cn1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COc1ncc(B(O)O)cn1.c1(Br)cc(F)cc2c(C)c3n(c12)CCNC3=O </answer> | [CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([B:27]([OH:26])[OH:28])[cH:23][n:24]1.[c:7]1([Br:25])[cH:8][c:9]([F:10])[cH:11][c:12]2[c:13]([CH3:14])[c:15]3[n:16]([c:17]12)[CH2:18][CH2:19][NH:20][C:21]3=[O:22]>>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][c:12]3[c:13]([CH3:14])[c:15]4[n:16]([c:17]23)[CH2:18... | {
"reactants": "COc1ncc(B(O)O)cn1.c1(Br)cc(F)cc2c(C)c3n(c12)CCNC3=O"
} |
<SMILES> CCOP(=O)(OCC)c1ccc(N)cc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CCOP(=O)(OCC)c1ccc([N+](=O)[O-])cc1 </answer> | [CH3:1][CH2:2][O:3][P:4](=[O:5])([O:6][CH2:7][CH3:8])[c:9]1[cH:10][cH:11][c:12]([N+:13](=[O:16])[O-:17])[cH:14][cH:15]1>>[CH3:1][CH2:2][O:3][P:4](=[O:5])([O:6][CH2:7][CH3:8])[c:9]1[cH:10][cH:11][c:12]([NH2:13])[cH:14][cH:15]1 | {
"reactants": "CCOP(=O)(OCC)c1ccc([N+](=O)[O-])cc1"
} |
<SMILES> Nc1ccc2[nH]c3c(c2c1)CC(N1C(=O)c2ccccc2C1=O)CC3 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> [N+](=O)([O-])c1ccc2[nH]c3c(c2c1)CC(N1C(=O)c2ccccc2C1=O)CC3 </answer> | [N+:1]([c:2]1[cH:3][cH:4][c:5]2[nH:6][c:7]3[c:8]([c:9]2[cH:10]1)[CH2:11][CH:12]([N:13]1[C:14](=[O:15])[c:16]2[cH:17][cH:18][cH:19][cH:20][c:21]2[C:22]1=[O:23])[CH2:24][CH2:25]3)(=[O:26])[O-:27]>>[NH2:1][c:2]1[cH:3][cH:4][c:5]2[nH:6][c:7]3[c:8]([c:9]2[cH:10]1)[CH2:11][CH:12]([N:13]1[C:14](=[O:15])[c:16]2[cH:17][cH:18][c... | {
"reactants": "[N+](=O)([O-])c1ccc2[nH]c3c(c2c1)CC(N1C(=O)c2ccccc2C1=O)CC3"
} |
<SMILES> Cc1ccc(S(=O)(=O)n2cc(C(=O)c3cccc(N)c3)c3cc(-c4cccnc4)cnc32)cc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Cc1ccc(S(=O)(=O)n2cc(C(=O)c3cccc([N+](=O)[O-])c3)c3cc(-c4cccnc4)cnc32)cc1 </answer> | [CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[n:9]2[cH:10][c:11]([C:12](=[O:13])[c:14]3[cH:15][cH:16][cH:17][c:18]([N+:19](=[O:35])[O-:36])[cH:20]3)[c:21]3[cH:22][c:23](-[c:24]4[cH:25][cH:26][cH:27][n:28][cH:29]4)[cH:30][n:31][c:32]23)[cH:33][cH:34]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[n:9]2[cH... | {
"reactants": "Cc1ccc(S(=O)(=O)n2cc(C(=O)c3cccc([N+](=O)[O-])c3)c3cc(-c4cccnc4)cnc32)cc1"
} |
<SMILES> CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C </answer> | [CH3:1][C:2](=[O:3])[C@H:4]([CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[NH:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]>>[CH3:1][CH:2]([OH:3])[C@H:4]([CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[NH:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19] | {
"reactants": "CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C"
} |
<SMILES> COC(=O)c1cc(Br)c(F)c(N)c1OC </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COC(=O)c1cc(Br)c(F)c([N+](=O)[O-])c1OC </answer> | [CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[c:9]([F:10])[c:11]([N+:12](=[O:16])[O-:17])[c:13]1[O:14][CH3:15]>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[c:9]([F:10])[c:11]([NH2:12])[c:13]1[O:14][CH3:15] | {
"reactants": "COC(=O)c1cc(Br)c(F)c([N+](=O)[O-])c1OC"
} |
<SMILES> OC(CCn1ccnc1)c1ccc2c(c1)Cc1ccccc1-2 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> O=C(CCn1ccnc1)c1ccc2c(c1)Cc1ccccc1-2 </answer> | [O:1]=[C:2]([CH2:3][CH2:4][n:5]1[cH:6][cH:7][n:8][cH:9]1)[c:10]1[cH:11][cH:12][c:13]2[c:14]([cH:15]1)[CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][c:22]1-2>>[OH:1][CH:2]([CH2:3][CH2:4][n:5]1[cH:6][cH:7][n:8][cH:9]1)[c:10]1[cH:11][cH:12][c:13]2[c:14]([cH:15]1)[CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][c:22]1-2 | {
"reactants": "O=C(CCn1ccnc1)c1ccc2c(c1)Cc1ccccc1-2"
} |
<SMILES> CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3c(c2)cc(C#CCN(C)C)n3S(=O)(=O)c2ccccc2)c1F </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)c1F.C#CCN(C)C </answer> | [CH3:1][CH2:2][CH2:3][S:4](=[O:5])(=[O:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([F:12])[c:13]([C:14](=[O:15])[NH:16][c:17]2[cH:18][n:19][c:20]3[c:21]([cH:22]2)[cH:23][c:24]([I:43])[n:31]3[S:32](=[O:33])(=[O:34])[c:35]2[cH:36][cH:37][cH:38][cH:39][cH:40]2)[c:41]1[F:42].[CH:25]#[C:26][CH2:27][N:28]([CH3:29])[CH3:30]>>[CH3:1][C... | {
"reactants": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)c1F.C#CCN(C)C"
} |
<SMILES> COC(=O)c1cc(CBr)ccn1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COC(=O)c1cc(C)ccn1.BrN1C(=O)CCC1=O </answer> | [Br:9][N:19]1[C:14](=[O:13])[CH2:15][CH2:16][C:17]1=[O:18].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([CH3:8])[cH:10][cH:11][n:12]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([CH2:8][Br:9])[cH:10][cH:11][n:12]1 | {
"reactants": "COC(=O)c1cc(C)ccn1.BrN1C(=O)CCC1=O"
} |
<SMILES> O=C1c2cc(Br)ccc2CCC1Cc1cccnc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> O=C1C(=Cc2cccnc2)CCc2ccc(Br)cc21 </answer> | [O:1]=[C:2]1[c:3]2[cH:4][c:5]([Br:6])[cH:7][cH:8][c:9]2[CH2:10][CH2:11][C:12]1=[CH:13][c:14]1[cH:15][cH:16][cH:17][n:18][cH:19]1>>[O:1]=[C:2]1[c:3]2[cH:4][c:5]([Br:6])[cH:7][cH:8][c:9]2[CH2:10][CH2:11][CH:12]1[CH2:13][c:14]1[cH:15][cH:16][cH:17][n:18][cH:19]1 | {
"reactants": "O=C1C(=Cc2cccnc2)CCc2ccc(Br)cc21"
} |
<SMILES> Cc1ccc(C#N)c[n+]1[O-] </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Cc1ccc(C#N)cn1.OOC(=O)c1cccc(Cl)c1 </answer> | [CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6]#[N:7])[cH:8][n:9]1.[OH:10][O:13][C:12](=[O:11])[c:14]1[cH:15][cH:16][cH:17][c:18]([Cl:19])[cH:20]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6]#[N:7])[cH:8][n+:9]1[O-:10] | {
"reactants": "Cc1ccc(C#N)cn1.OOC(=O)c1cccc(Cl)c1"
} |
<SMILES> CC(C)(C)CC1NC(C(=O)Nc2cc[nH]c(=O)c2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC(C)(C)CC1NC(C(=O)O)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12.Nc1cc[nH]c(=O)c1 </answer> | [CH3:1][C:2]([CH3:3])([CH3:4])[CH2:5][CH:6]1[NH:7][CH:8]([C:9](=[O:10])[OH:39])[CH:19]([c:20]2[cH:21][cH:22][cH:23][c:24]([Cl:25])[c:26]2[F:27])[C:28]12[C:29](=[O:30])[NH:31][c:32]1[cH:33][c:34]([Cl:35])[cH:36][cH:37][c:38]12.[NH2:11][c:12]1[cH:13][cH:14][nH:15][c:16](=[O:17])[cH:18]1>>[CH3:1][C:2]([CH3:3])([CH3:4])[CH... | {
"reactants": "CC(C)(C)CC1NC(C(=O)O)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12.Nc1cc[nH]c(=O)c1"
} |
<SMILES> CC1(C2N(CC(N)=O)C(=O)CC(c3cccc(Cl)c3)C23C(=O)Nc2cc(Br)ccc23)CC1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC1(C2NC(=O)CC(c3cccc(Cl)c3)C23C(=O)Nc2cc(Br)ccc23)CC1.C(Br)C(N)=O </answer> | [CH2:5]([C:6]([NH2:7])=[O:8])[Br:33].[CH3:1][C:2]1([CH:3]2[NH:4][C:9](=[O:10])[CH2:11][CH:12]([c:13]3[cH:14][cH:15][cH:16][c:17]([Cl:18])[cH:19]3)[C:20]23[C:21](=[O:22])[NH:23][c:24]2[cH:25][c:26]([Br:27])[cH:28][cH:29][c:30]23)[CH2:31][CH2:32]1>>[CH3:1][C:2]1([CH:3]2[N:4]([CH2:5][C:6]([NH2:7])=[O:8])[C:9](=[O:10])[CH2... | {
"reactants": "CC1(C2NC(=O)CC(c3cccc(Cl)c3)C23C(=O)Nc2cc(Br)ccc23)CC1.C(Br)C(N)=O"
} |
<SMILES> CC(=O)N1CCc2sc(C)c(C(=O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)c2C1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC(=O)N1CCc2sc(C)c(C(=O)CCCCl)c2C1.N1CCC(c2noc3cc(F)ccc23)CC1 </answer> | [CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][c:7]2[s:8][c:9]([CH3:10])[c:11]([C:12](=[O:13])[CH2:14][CH2:15][CH2:16][Cl:35])[c:33]2[CH2:34]1.[NH:17]1[CH2:18][CH2:19][CH:20]([c:21]2[n:22][o:23][c:24]3[cH:25][c:26]([F:27])[cH:28][cH:29][c:30]23)[CH2:31][CH2:32]1>>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][c:7]2[s:8][c:9]([CH3:... | {
"reactants": "CC(=O)N1CCc2sc(C)c(C(=O)CCCCl)c2C1.N1CCC(c2noc3cc(F)ccc23)CC1"
} |
<SMILES> CC1=CCCC(C)(C)C1/C=C/C(C)[N+](C)(C)Cc1ccc(Cl)cc1Cl </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC1=CCCC(C)(C)C1/C=C/C(C)N(C)C.C(Cl)c1ccc(Cl)cc1Cl </answer> | [CH2:17]([c:18]1[cH:19][cH:20][c:21]([Cl:22])[cH:23][c:24]1[Cl:25])[Cl:26].[CH3:1][C:2]1=[CH:3][CH2:4][CH2:5][C:6]([CH3:7])([CH3:8])[CH:9]1/[CH:10]=[CH:11]/[CH:12]([CH3:13])[N:14]([CH3:15])[CH3:16]>>[CH3:1][C:2]1=[CH:3][CH2:4][CH2:5][C:6]([CH3:7])([CH3:8])[CH:9]1/[CH:10]=[CH:11]/[CH:12]([CH3:13])[N+:14]([CH3:15])([CH3:... | {
"reactants": "CC1=CCCC(C)(C)C1/C=C/C(C)N(C)C.C(Cl)c1ccc(Cl)cc1Cl"
} |
<SMILES> COc1cccc2c1CC(N(CCCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COc1cccc2c1CC(NCCCCc1c[nH]c3ccc(F)cc13)CO2.C1(=O)CCC1 </answer> | [C:26]1(=[O:32])[CH2:27][CH2:28][CH2:29]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]2[c:8]1[CH2:9][CH:10]([NH:11][CH2:12][CH2:13][CH2:14][CH2:15][c:16]1[cH:17][nH:18][c:19]3[cH:20][cH:21][c:22]([F:23])[cH:24][c:25]13)[CH2:30][O:31]2>>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]2[c:8]1[CH2:9][CH:10]([N:11]([CH2:12][CH2:13][... | {
"reactants": "COc1cccc2c1CC(NCCCCc1c[nH]c3ccc(F)cc13)CO2.C1(=O)CCC1"
} |
<SMILES> COC(=O)OCc1cccc(NC(=O)c2nc(-c3ccccc3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COC(=O)OCc1cccc(N)c1.C(=O)(OCC)c1nc(-c2ccccc2)[nH]c1CCC12CC3CC(CC(C3)C1)C2 </answer> | [C:13](=[O:14])([c:15]1[n:16][c:17](-[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[nH:24][c:25]1[CH2:26][CH2:27][C:28]12[CH2:29][CH:30]3[CH2:31][CH:32]([CH2:33][CH:34]([CH2:35]3)[CH2:36]1)[CH2:37]2)[O:41][CH2:40][CH3:39].[CH3:1][O:2][C:3](=[O:4])[O:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][c:11]([NH2:12])[cH:38]1>>[CH3:1][O:2]... | {
"reactants": "COC(=O)OCc1cccc(N)c1.C(=O)(OCC)c1nc(-c2ccccc2)[nH]c1CCC12CC3CC(CC(C3)C1)C2"
} |
<SMILES> COc1ccc(Cl)cc1-c1ccnc(OC2CCC2)c1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COc1ccc(Cl)cc1-c1ccnc(Cl)c1.OC1CCC1 </answer> | [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([Cl:7])[cH:8][c:9]1-[c:10]1[cH:11][cH:12][n:13][c:14]([Cl:21])[cH:20]1.[OH:15][CH:16]1[CH2:17][CH2:18][CH2:19]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([Cl:7])[cH:8][c:9]1-[c:10]1[cH:11][cH:12][n:13][c:14]([O:15][CH:16]2[CH2:17][CH2:18][CH2:19]2)[cH:20]1 | {
"reactants": "COc1ccc(Cl)cc1-c1ccnc(Cl)c1.OC1CCC1"
} |
<SMILES> COC(=O)CNc1nc(OC)ccc1[N+](=O)[O-] </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COC(=O)CN.c1(Cl)nc(OC)ccc1[N+](=O)[O-] </answer> | [CH3:1][O:2][C:3](=[O:4])[CH2:5][NH2:6].[c:7]1([Cl:18])[n:8][c:9]([O:10][CH3:11])[cH:12][cH:13][c:14]1[N+:15](=[O:16])[O-:17]>>[CH3:1][O:2][C:3](=[O:4])[CH2:5][NH:6][c:7]1[n:8][c:9]([O:10][CH3:11])[cH:12][cH:13][c:14]1[N+:15](=[O:16])[O-:17] | {
"reactants": "COC(=O)CN.c1(Cl)nc(OC)ccc1[N+](=O)[O-]"
} |
<SMILES> CN(CCCCN1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CCC1=O)C1CCOCC1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CNC1CCOCC1.C(I)CCCN1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CCC1=O </answer> | [CH2:3]([CH2:4][CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][N:10]([C:11](=[O:12])/[CH:13]=[CH:14]/[c:15]2[cH:16][cH:17][c:18]([Cl:19])[c:20]([Cl:21])[cH:22]2)[CH2:23][CH2:24][C:25]1=[O:26])[I:33].[CH3:1][NH:2][CH:27]1[CH2:28][CH2:29][O:30][CH2:31][CH2:32]1>>[CH3:1][N:2]([CH2:3][CH2:4][CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][N:10]([C:1... | {
"reactants": "CNC1CCOCC1.C(I)CCCN1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CCC1=O"
} |
<SMILES> Ic1ccc(OC2CN3CCC2CC3)cc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Ic1ccc(I)cc1.OC1CN2CCC1CC2 </answer> | [I:1][c:2]1[cH:3][cH:4][c:5]([I:17])[cH:15][cH:16]1.[OH:6][CH:7]1[CH2:8][N:9]2[CH2:10][CH2:11][CH:12]1[CH2:13][CH2:14]2>>[I:1][c:2]1[cH:3][cH:4][c:5]([O:6][CH:7]2[CH2:8][N:9]3[CH2:10][CH2:11][CH:12]2[CH2:13][CH2:14]3)[cH:15][cH:16]1 | {
"reactants": "Ic1ccc(I)cc1.OC1CN2CCC1CC2"
} |
<SMILES> C[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1)C(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here <... | <answer> C[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1)C(=O)O.NCC1CCN(C(=O)OC(C)(C)C)CC1 </answer> | [CH3:1][C@H:2]([NH:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[NH:13][c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]2[O:20][c:21]2[cH:22][cH:23][c:24]([Cl:25])[cH:26][c:27]2[Cl:28])[cH:29][cH:30]1)[C:31](=[O:32])[OH:48].[NH2:33][CH2:34][CH:35]1[CH2:36][CH2:37][N:38]([C:39](=[O:40])[O:41][C:42]([CH3:43])([... | {
"reactants": "C[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1)C(=O)O.NCC1CCN(C(=O)OC(C)(C)C)CC1"
} |
<SMILES> CN(C)CCN1Cc2cc(/C=C/C(=O)OC(C)(C)C)cnc2NC1=O </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CN(C)CCN1Cc2cc(Br)cnc2NC1=O.C=CC(=O)OC(C)(C)C </answer> | [CH2:11]=[CH:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19].[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][N:6]1[CH2:7][c:8]2[cH:9][c:10]([Br:26])[cH:20][n:21][c:22]2[NH:23][C:24]1=[O:25]>>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][N:6]1[CH2:7][c:8]2[cH:9][c:10](/[CH:11]=[CH:12]/[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18]... | {
"reactants": "CN(C)CCN1Cc2cc(Br)cnc2NC1=O.C=CC(=O)OC(C)(C)C"
} |
<SMILES> CC[C@H](C)Nc1cc(C(=O)OC)cc(C(F)F)n1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC[C@H](C)N.c1(Cl)cc(C(=O)OC)cc(C(F)F)n1 </answer> | [CH3:1][CH2:2][C@H:3]([CH3:4])[NH2:5].[c:6]1([Cl:19])[cH:7][c:8]([C:9](=[O:10])[O:11][CH3:12])[cH:13][c:14]([CH:15]([F:16])[F:17])[n:18]1>>[CH3:1][CH2:2][C@H:3]([CH3:4])[NH:5][c:6]1[cH:7][c:8]([C:9](=[O:10])[O:11][CH3:12])[cH:13][c:14]([CH:15]([F:16])[F:17])[n:18]1 | {
"reactants": "CC[C@H](C)N.c1(Cl)cc(C(=O)OC)cc(C(F)F)n1"
} |
<SMILES> COc1cc(OC)c(CC(F)(F)F)cc1CN[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COc1cc(OC)c(CC(F)(F)F)cc1C=O.NC1CCCN(C(=O)OC(C)(C)C)C1c1ccccc1 </answer> | [CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([CH2:9][C:10]([F:11])([F:12])[F:13])[cH:14][c:15]1[CH:16]=[O:37].[NH2:17][CH:18]1[CH2:19][CH2:20][CH2:21][N:22]([C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[CH:30]1[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1>>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([... | {
"reactants": "COc1cc(OC)c(CC(F)(F)F)cc1C=O.NC1CCCN(C(=O)OC(C)(C)C)C1c1ccccc1"
} |
<SMILES> CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC(C)(C)OC(=O)NC(CC(=O)O)Cc1cc(F)c(F)cc1F.N1CCn2c(nnc2C(F)(F)F)C1 </answer> | [CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]([CH2:10][C:11](=[O:12])[OH:36])[CH2:26][c:27]1[cH:28][c:29]([F:30])[c:31]([F:32])[cH:33][c:34]1[F:35].[NH:13]1[CH2:14][CH2:15][n:16]2[c:17]([n:18][n:19][c:20]2[C:21]([F:22])([F:23])[F:24])[CH2:25]1>>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:... | {
"reactants": "CC(C)(C)OC(=O)NC(CC(=O)O)Cc1cc(F)c(F)cc1F.N1CCn2c(nnc2C(F)(F)F)C1"
} |
<SMILES> OC1CCc2cc(F)ccc21 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> O=C1CCc2cc(F)ccc21 </answer> | [O:1]=[C:2]1[CH2:3][CH2:4][c:5]2[cH:6][c:7]([F:8])[cH:9][cH:10][c:11]21>>[OH:1][CH:2]1[CH2:3][CH2:4][c:5]2[cH:6][c:7]([F:8])[cH:9][cH:10][c:11]21 | {
"reactants": "O=C1CCc2cc(F)ccc21"
} |
<SMILES> CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NCCCC(=O)OC </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C.C(I)CCC(=O)OC </answer> | [CH2:22]([CH2:23][CH2:24][C:25](=[O:26])[O:27][CH3:28])[I:29].[CH3:1][NH:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[NH:13][C:14](=[O:15])[C@H:16]([CH2:17][CH:18]([CH3:19])[CH3:20])[NH2:21]>>[CH3:1][NH:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[NH:13][C:14](=[O:1... | {
"reactants": "CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C.C(I)CCC(=O)OC"
} |
<SMILES> COC(=O)c1cc(CO)cc(N2CCCC2=O)c1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COC(=O)c1cc(C(=O)O)cc(N2CCCC2=O)c1 </answer> | [CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([OH:9])=[O:19])[cH:10][c:11]([N:12]2[CH2:13][CH2:14][CH2:15][C:16]2=[O:17])[cH:18]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([CH2:8][OH:9])[cH:10][c:11]([N:12]2[CH2:13][CH2:14][CH2:15][C:16]2=[O:17])[cH:18]1 | {
"reactants": "COC(=O)c1cc(C(=O)O)cc(N2CCCC2=O)c1"
} |
<SMILES> O=[N+]([O-])c1cccc(F)c1CNC1CC1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> O=[N+]([O-])c1cccc(F)c1CBr.NC1CC1 </answer> | [NH2:12][CH:13]1[CH2:14][CH2:15]1.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][c:8]([F:9])[c:10]1[CH2:11][Br:16]>>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][c:8]([F:9])[c:10]1[CH2:11][NH:12][CH:13]1[CH2:14][CH2:15]1 | {
"reactants": "O=[N+]([O-])c1cccc(F)c1CBr.NC1CC1"
} |
<SMILES> CCCC(NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)C(O)c1nnc(CC)o1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CCCC(N)C(O)c1nnc(CC)o1.C(=O)(O)C(CC(=O)N1CCOCC1)CC1CCCCC1 </answer> | [C:6](=[O:7])([CH:8]([CH2:9][C:10](=[O:11])[N:12]1[CH2:13][CH2:14][O:15][CH2:16][CH2:17]1)[CH2:18][CH:19]1[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24]1)[OH:34].[CH3:1][CH2:2][CH2:3][CH:4]([NH2:5])[CH:25]([OH:26])[c:27]1[n:28][n:29][c:30]([CH2:31][CH3:32])[o:33]1>>[CH3:1][CH2:2][CH2:3][CH:4]([NH:5][C:6](=[O:7])[CH:8]([CH2:9... | {
"reactants": "CCCC(N)C(O)c1nnc(CC)o1.C(=O)(O)C(CC(=O)N1CCOCC1)CC1CCCCC1"
} |
<SMILES> COc1nc(Cl)cnc1NS(=O)(=O)c1ccc(C)s1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COc1nc(Cl)cnc1N.S(=O)(=O)(Cl)c1ccc(C)s1 </answer> | [CH3:1][O:2][c:3]1[n:4][c:5]([Cl:6])[cH:7][n:8][c:9]1[NH2:10].[S:11](=[O:12])(=[O:13])([c:14]1[cH:15][cH:16][c:17]([CH3:18])[s:19]1)[Cl:20]>>[CH3:1][O:2][c:3]1[n:4][c:5]([Cl:6])[cH:7][n:8][c:9]1[NH:10][S:11](=[O:12])(=[O:13])[c:14]1[cH:15][cH:16][c:17]([CH3:18])[s:19]1 | {
"reactants": "COc1nc(Cl)cnc1N.S(=O)(=O)(Cl)c1ccc(C)s1"
} |
<SMILES> COc1cc(OC)c2c(=O)[nH]c(-c3ccc4[nH]c(CO)cc4c3)nc2c1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COc1cc(N)c(C(N)=O)c(OC)c1.C(=O)c1ccc2[nH]c(CO)cc2c1 </answer> | [CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([C:9](=[O:10])[NH2:11])[c:25]([NH2:24])[cH:26]1.[CH:12]([c:13]1[cH:14][cH:15][c:16]2[nH:17][c:18]([CH2:19][OH:20])[cH:21][c:22]2[cH:23]1)=[O:27]>>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]2[c:9](=[O:10])[nH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]4[nH:17][c:18]([CH2:... | {
"reactants": "COc1cc(N)c(C(N)=O)c(OC)c1.C(=O)c1ccc2[nH]c(CO)cc2c1"
} |
<SMILES> COc1ccc2cc(-c3ccc(NC(C)=O)c(OC)c3)ccc2c1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COc1ccc2cc(-c3ccc(N)c(OC)c3)ccc2c1.C(C)(=O)Cl </answer> | [C:14]([CH3:15])(=[O:16])[Cl:25].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][c:8](-[c:9]3[cH:10][cH:11][c:12]([NH2:13])[c:17]([O:18][CH3:19])[cH:20]3)[cH:21][cH:22][c:23]2[cH:24]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][c:8](-[c:9]3[cH:10][cH:11][c:12]([NH:13][C:14]([CH3:15])=[O:16])[c:17]([O:18][CH3:19])[cH:20]3)[c... | {
"reactants": "COc1ccc2cc(-c3ccc(N)c(OC)c3)ccc2c1.C(C)(=O)Cl"
} |
<SMILES> COc1c(F)cc(C(=O)Nc2ccc(-c3cn4cc(C)ccc4n3)cc2)cc1F </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COc1c(F)cc(C(=O)O)cc1F.Nc1ccc(-c2cn3cc(C)ccc3n2)cc1 </answer> | [CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7]([C:8](=[O:9])[OH:30])[cH:27][c:28]1[F:29].[NH2:10][c:11]1[cH:12][cH:13][c:14](-[c:15]2[cH:16][n:17]3[cH:18][c:19]([CH3:20])[cH:21][cH:22][c:23]3[n:24]2)[cH:25][cH:26]1>>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7]([C:8](=[O:9])[NH:10][c:11]2[cH:12][cH:13][c:14](-[c:15]3[cH:16][n:1... | {
"reactants": "COc1c(F)cc(C(=O)O)cc1F.Nc1ccc(-c2cn3cc(C)ccc3n2)cc1"
} |
<SMILES> Cc1nc(-c2cnc(/C=C/Cc3ccccc3)cn2)sc1C(=O)NCc1ccccc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Cc1nc(-c2cnc(Br)cn2)sc1C(=O)NCc1ccccc1.C(=C/Cc1ccccc1)\B(O)O </answer> | [CH3:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][n:7][c:8]([Br:32])[cH:18][n:19]2)[s:20][c:21]1[C:22](=[O:23])[NH:24][CH2:25][c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1.[CH:9](=[CH:10]/[CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)\[B:34]([OH:33])[OH:35]>>[CH3:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][n:7][c:8](/[CH:9]=[CH:10]/[CH2:... | {
"reactants": "Cc1nc(-c2cnc(Br)cn2)sc1C(=O)NCc1ccccc1.C(=C/Cc1ccccc1)\\B(O)O"
} |
<SMILES> FC(F)(F)c1ccc(N2CCCNCC2)nc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> FC(F)(F)c1ccc(Cl)nc1.N1CCCNCC1 </answer> | [F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][cH:7][c:8]([Cl:18])[n:16][cH:17]1.[NH:9]1[CH2:10][CH2:11][CH2:12][NH:13][CH2:14][CH2:15]1>>[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][cH:7][c:8]([N:9]2[CH2:10][CH2:11][CH2:12][NH:13][CH2:14][CH2:15]2)[n:16][cH:17]1 | {
"reactants": "FC(F)(F)c1ccc(Cl)nc1.N1CCCNCC1"
} |
<SMILES> COc1cc2c(Oc3cc(C)c(C)nc3-c3ccc(C)cn3)ccnc2cc1OCCO </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COc1cc2c(Oc3cc(C)c(C)nc3-c3ccc(C)cn3)ccnc2cc1O.C(Br)CO </answer> | [CH2:30]([CH2:31][OH:32])[Br:33].[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([O:7][c:8]3[cH:9][c:10]([CH3:11])[c:12]([CH3:13])[n:14][c:15]3-[c:16]3[cH:17][cH:18][c:19]([CH3:20])[cH:21][n:22]3)[cH:23][cH:24][n:25][c:26]2[cH:27][c:28]1[OH:29]>>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([O:7][c:8]3[cH:9][c:10]([CH3:11])[c:12]([CH3:13])[... | {
"reactants": "COc1cc2c(Oc3cc(C)c(C)nc3-c3ccc(C)cn3)ccnc2cc1O.C(Br)CO"
} |
<SMILES> C=CCCCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](C[C@H](C)CCC=C)[C@H](O)CCl </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> C=CCCCCC(=O)O.N(C)[C@@H](C)C(=O)N[C@@H](C[C@H](C)CCC=C)[C@H](O)CCl </answer> | [CH2:1]=[CH:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[OH:28].[NH:9]([CH3:10])[C@@H:11]([CH3:12])[C:13](=[O:14])[NH:15][C@@H:16]([CH2:17][C@H:18]([CH3:19])[CH2:20][CH2:21][CH:22]=[CH2:23])[C@H:24]([OH:25])[CH2:26][Cl:27]>>[CH2:1]=[CH:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[N:9]([CH3:10])[C@@H:11]([CH3:12])[C:13](=... | {
"reactants": "C=CCCCCC(=O)O.N(C)[C@@H](C)C(=O)N[C@@H](C[C@H](C)CCC=C)[C@H](O)CCl"
} |
<SMILES> COc1ccc(CC2c3cc(OC(=O)N(C)C)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)cc1OC </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COc1ccc(CC2c3cc(O)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)cc1OC.C(=O)(Cl)N(C)C </answer> | [C:13](=[O:14])([N:15]([CH3:16])[CH3:17])[Cl:43].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH:8]2[c:9]3[cH:10][c:11]([OH:12])[c:18]([O:19][CH3:20])[cH:21][c:22]3[CH2:23][CH2:24][N:25]2[CH2:26][C:27](=[O:28])[NH:29][CH:30]2[CH2:31][CH2:32][c:33]3[cH:34][cH:35][cH:36][cH:37][c:38]32)[cH:39][c:40]1[O:41][CH3:42]>>[CH3:1... | {
"reactants": "COc1ccc(CC2c3cc(O)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)cc1OC.C(=O)(Cl)N(C)C"
} |
<SMILES> C=CC(=O)NCC(=O)N1CCC(O)(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> C=CC(=O)NCC(=O)O.N1CCC(O)(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 </answer> | [CH2:1]=[CH:2][C:3](=[O:4])[NH:5][CH2:6][C:7](=[O:8])[OH:40].[NH:9]1[CH2:10][CH2:11][C:12]([OH:13])([c:14]2[cH:15][c:16]3[n:17][c:18](-[c:19]4[cH:20][cH:21][cH:22][c:23]5[nH:24][n:25][cH:26][c:27]45)[n:28][c:29]([N:30]4[CH2:31][CH2:32][O:33][CH2:34][CH2:35]4)[c:36]3[s:37]2)[CH2:38][CH2:39]1>>[CH2:1]=[CH:2][C:3](=[O:4])... | {
"reactants": "C=CC(=O)NCC(=O)O.N1CCC(O)(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1"
} |
<SMILES> CCCc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(-c2ccc(C)cc2)c(OCCOc2ncc(-c3cccs3)cn2)n1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CCCc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(-c2ccc(C)cc2)c(OCCOc2ncc(Br)cn2)n1.[c]1([Sn]([CH2]CCC)([CH2]CCC)[CH2]CCC)cccs1 </answer> | [CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]([NH:7][S:8](=[O:9])(=[O:10])[c:11]2[cH:12][cH:13][c:14]([C:15]([CH3:16])([CH3:17])[CH3:18])[cH:19][cH:20]2)[c:21](-[c:22]2[cH:23][cH:24][c:25]([CH3:26])[cH:27][cH:28]2)[c:29]([O:30][CH2:31][CH2:32][O:33][c:34]2[n:35][cH:36][c:37]([Br:46])[cH:43][n:44]2)[n:45]1.[c:38]1([Sn:51]([CH2:... | {
"reactants": "CCCc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(-c2ccc(C)cc2)c(OCCOc2ncc(Br)cn2)n1.[c]1([Sn]([CH2]CCC)([CH2]CCC)[CH2]CCC)cccs1"
} |
<SMILES> O=C1[C@@H]2C[C@@H](Oc3cnc(C4CC4)cn3)CN2CCN1Cc1cccc(C(F)(F)F)c1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> O=C1NCCN2CC(Oc3cnc(C4CC4)cn3)CC12.C(Br)c1cccc(C(F)(F)F)c1 </answer> | [CH2:21]([c:22]1[cH:23][cH:24][cH:25][c:26]([C:27]([F:28])([F:29])[F:30])[cH:31]1)[Br:32].[O:1]=[C:2]1[CH:3]2[CH2:4][CH:5]([O:6][c:7]3[cH:8][n:9][c:10]([CH:11]4[CH2:12][CH2:13]4)[cH:14][n:15]3)[CH2:16][N:17]2[CH2:18][CH2:19][NH:20]1>>[O:1]=[C:2]1[C@@H:3]2[CH2:4][C@@H:5]([O:6][c:7]3[cH:8][n:9][c:10]([CH:11]4[CH2:12][CH2... | {
"reactants": "O=C1NCCN2CC(Oc3cnc(C4CC4)cn3)CC12.C(Br)c1cccc(C(F)(F)F)c1"
} |
<SMILES> CCOC(=O)C(=O)NCc1ccccn1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CCOC(=O)C(=O)Cl.NCc1ccccn1 </answer> | [CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[Cl:16].[NH2:8][CH2:9][c:10]1[cH:11][cH:12][cH:13][cH:14][n:15]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[NH:8][CH2:9][c:10]1[cH:11][cH:12][cH:13][cH:14][n:15]1 | {
"reactants": "CCOC(=O)C(=O)Cl.NCc1ccccn1"
} |
<SMILES> O=Cc1ccc(Br)nc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> O=CN(C)C.c1(Br)ccc(Br)nc1 </answer> | [O:1]=[CH:2][N:12]([CH3:11])[CH3:13].[c:3]1([Br:10])[cH:4][cH:5][c:6]([Br:7])[n:8][cH:9]1>>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]([Br:7])[n:8][cH:9]1 | {
"reactants": "O=CN(C)C.c1(Br)ccc(Br)nc1"
} |
<SMILES> COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2c(NC(=O)C3CC4CCC3C4)cccc21 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2c(N)cccc21.C(=O)(O)C1CC2CCC1C2 </answer> | [C:34](=[O:35])([CH:36]1[CH2:37][CH:38]2[CH2:39][CH2:40][CH:41]1[CH2:42]2)[OH:47].[CH3:1][O:2][CH2:3][CH2:4][n:5]1[cH:6][c:7]([C:8](=[O:9])[N:10]2[CH2:11][CH2:12][CH:13]([c:14]3[cH:15][c:16]([CH2:17][NH:18][C:19](=[O:20])[C:21]([F:22])([F:23])[F:24])[cH:25][cH:26][c:27]3[F:28])[CH2:29][CH2:30]2)[c:31]2[c:32]([NH2:33])[... | {
"reactants": "COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2c(N)cccc21.C(=O)(O)C1CC2CCC1C2"
} |
<SMILES> CC(C)C(=O)Nc1cccc(C2CCN(CCCC(Oc3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC(C)C(=O)Nc1cccc(C2CCN(CCCC(O)c3ccc(Cl)cc3)CC2)c1.Oc1ccc(Cl)cc1 </answer> | [CH3:1][CH:2]([CH3:3])[C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][cH:10][c:11]([CH:12]2[CH2:13][CH2:14][N:15]([CH2:16][CH2:17][CH2:18][CH:19]([c:28]3[cH:29][cH:30][c:31]([Cl:32])[cH:33][cH:34]3)[OH:38])[CH2:35][CH2:36]2)[cH:37]1.[OH:20][c:21]1[cH:22][cH:23][c:24]([Cl:25])[cH:26][cH:27]1>>[CH3:1][CH:2]([CH3:3])[C:4](=[O:5])[N... | {
"reactants": "CC(C)C(=O)Nc1cccc(C2CCN(CCCC(O)c3ccc(Cl)cc3)CC2)c1.Oc1ccc(Cl)cc1"
} |
<SMILES> COCC1CN(c2ccc3ccc(N)cc3c2)C(=O)O1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COCC1CN(c2ccc3ccc([N+](=O)[O-])cc3c2)C(=O)O1 </answer> | [CH3:1][O:2][CH2:3][CH:4]1[CH2:5][N:6]([c:7]2[cH:8][cH:9][c:10]3[cH:11][cH:12][c:13]([N+:14](=[O:21])[O-:22])[cH:15][c:16]3[cH:17]2)[C:18](=[O:19])[O:20]1>>[CH3:1][O:2][CH2:3][CH:4]1[CH2:5][N:6]([c:7]2[cH:8][cH:9][c:10]3[cH:11][cH:12][c:13]([NH2:14])[cH:15][c:16]3[cH:17]2)[C:18](=[O:19])[O:20]1 | {
"reactants": "COCC1CN(c2ccc3ccc([N+](=O)[O-])cc3c2)C(=O)O1"
} |
<SMILES> CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here ... | <answer> CC(C)(C)OC(=O)Nc1sc(Br)cc1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1.c1(B(O)O)ccc(C(=O)OCc2ccccc2)cc1 </answer> | [CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[s:10][c:11]([Br:51])[cH:28][c:29]1[C:30](=[O:31])[N:32]1[CH2:33][CH2:34][CH:35]([N:36]2[CH2:37][CH2:38][CH2:39][C:40]3([CH2:41]2)[CH2:42][C:43]([CH3:44])([CH3:45])[O:46][C:47]3=[O:48])[CH2:49][CH2:50]1.[c:12]1([B:53]([OH:52])[OH:54])[cH:13][cH:14][c:15]([C:16... | {
"reactants": "CC(C)(C)OC(=O)Nc1sc(Br)cc1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1.c1(B(O)O)ccc(C(=O)OCc2ccccc2)cc1"
} |
<SMILES> Clc1ccc(-c2nc3c(c(NC4CCCC4)n2)CCC3)cc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Clc1ccc(-c2nc(Cl)c3c(n2)CCC3)cc1.NC1CCCC1 </answer> | [Cl:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][c:8]3[c:9]([c:10]([Cl:23])[n:17]2)[CH2:18][CH2:19][CH2:20]3)[cH:21][cH:22]1.[NH2:11][CH:12]1[CH2:13][CH2:14][CH2:15][CH2:16]1>>[Cl:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][c:8]3[c:9]([c:10]([NH:11][CH:12]4[CH2:13][CH2:14][CH2:15][CH2:16]4)[n:17]2)[CH2:18][CH2:19][CH2:20]3)[cH:21... | {
"reactants": "Clc1ccc(-c2nc(Cl)c3c(n2)CCC3)cc1.NC1CCCC1"
} |
<SMILES> COC(=O)c1cccnc1N1CCCN(C[C@H]2COc3ccccc3O2)CC1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COC(=O)c1cccnc1N1CCCNCC1.C(OS(C)(=O)=O)[C@H]1COc2ccccc2O1 </answer> | [CH2:16]([C@H:17]1[CH2:18][O:19][c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]2[O:26]1)[O:33][S:30]([CH3:29])(=[O:31])=[O:32].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][n:9][c:10]1[N:11]1[CH2:12][CH2:13][CH2:14][NH:15][CH2:27][CH2:28]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][n:9][c:10]1[N:11]1[CH2:12][CH2:... | {
"reactants": "COC(=O)c1cccnc1N1CCCNCC1.C(OS(C)(=O)=O)[C@H]1COc2ccccc2O1"
} |
<SMILES> O=C1CCCc2c(OCCCBr)cccc21 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> O=C1CCCc2c(O)cccc21.C(Br)CCBr </answer> | [CH2:9]([CH2:10][CH2:11][Br:12])[Br:17].[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][c:6]2[c:7]([OH:8])[cH:13][cH:14][cH:15][c:16]21>>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][c:6]2[c:7]([O:8][CH2:9][CH2:10][CH2:11][Br:12])[cH:13][cH:14][cH:15][c:16]21 | {
"reactants": "O=C1CCCc2c(O)cccc21.C(Br)CCBr"
} |
<SMILES> CN(C)C=C(C(=O)c1ccccc1Cl)c1ccc(Cl)cc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CN(C)C=O.C(C(=O)c1ccccc1Cl)c1ccc(Cl)cc1 </answer> | [CH2:5]([C:6](=[O:7])[c:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1[Cl:14])[c:15]1[cH:16][cH:17][c:18]([Cl:19])[cH:20][cH:21]1.[CH3:1][N:2]([CH3:3])[CH:4]=[O:22]>>[CH3:1][N:2]([CH3:3])[CH:4]=[C:5]([C:6](=[O:7])[c:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1[Cl:14])[c:15]1[cH:16][cH:17][c:18]([Cl:19])[cH:20][cH:21]1 | {
"reactants": "CN(C)C=O.C(C(=O)c1ccccc1Cl)c1ccc(Cl)cc1"
} |
<SMILES> CC(=O)NCCc1cccs1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC(=O)OC(C)=O.NCCc1cccs1 </answer> | [CH3:1][C:2](=[O:3])[O:15][C:13]([CH3:12])=[O:14].[NH2:4][CH2:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][s:11]1>>[CH3:1][C:2](=[O:3])[NH:4][CH2:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][s:11]1 | {
"reactants": "CC(=O)OC(C)=O.NCCc1cccs1"
} |
<SMILES> COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CCN(C(=O)OC(C)C)CC3)ccc21 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CCNCC3)ccc21.C(=O)(Cl)OC(C)C </answer> | [C:31](=[O:32])([O:33][CH:34]([CH3:35])[CH3:36])[Cl:42].[CH3:1][O:2][C:3](=[O:4])[CH2:5][C@@H:6]1[CH2:7][O:8][c:9]2[cH:10][c:11]([O:12][C@@H:13]3[CH2:14][CH2:15][c:16]4[c:17]3[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[c:25]4[CH2:26][N:27]3[CH2:28][CH2:29][NH:30][CH2:37][CH2:38]3)[cH:39][cH:40][c:41]21>>[CH3:1][... | {
"reactants": "COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CCNCC3)ccc21.C(=O)(Cl)OC(C)C"
} |
<SMILES> O=C1NCCN(Cc2ccc(Cl)c(Cl)c2)C1c1ccccc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> O=C1NCCNC1c1ccccc1.C(Cl)c1ccc(Cl)c(Cl)c1 </answer> | [CH2:7]([c:8]1[cH:9][cH:10][c:11]([Cl:12])[c:13]([Cl:14])[cH:15]1)[Cl:23].[O:1]=[C:2]1[NH:3][CH2:4][CH2:5][NH:6][CH:16]1[c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1>>[O:1]=[C:2]1[NH:3][CH2:4][CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][c:11]([Cl:12])[c:13]([Cl:14])[cH:15]2)[CH:16]1[c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1 | {
"reactants": "O=C1NCCNC1c1ccccc1.C(Cl)c1ccc(Cl)c(Cl)c1"
} |
<SMILES> COc1ccc(-c2cc(-c3ccc(OC)cc3)n(-c3ccc(OC)cc3)n2)cc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> COc1ccc(C(=O)CC(=O)c2ccc(OC)cc2)cc1.N(N)c1ccc(OC)cc1 </answer> | [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7]([CH2:8][C:9]([c:10]2[cH:11][cH:12][c:13]([O:14][CH3:15])[cH:16][cH:17]2)=[O:31])=[O:30])[cH:28][cH:29]1.[NH:18]([c:19]1[cH:20][cH:21][c:22]([O:23][CH3:24])[cH:25][cH:26]1)[NH2:27]>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][c:9](-[c:10]3[cH:11][cH:12][c:13]([O:14][CH3:15... | {
"reactants": "COc1ccc(C(=O)CC(=O)c2ccc(OC)cc2)cc1.N(N)c1ccc(OC)cc1"
} |
<SMILES> Nc1cc(Cl)cnc1F </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> [N+](=O)([O-])c1cc(Cl)cnc1F </answer> | [N+:1]([c:2]1[cH:3][c:4]([Cl:5])[cH:6][n:7][c:8]1[F:9])(=[O:10])[O-:11]>>[NH2:1][c:2]1[cH:3][c:4]([Cl:5])[cH:6][n:7][c:8]1[F:9] | {
"reactants": "[N+](=O)([O-])c1cc(Cl)cnc1F"
} |
<SMILES> O=Cc1cccc(CBr)c1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> OCc1cccc(CBr)c1 </answer> | [OH:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH2:8][Br:9])[cH:10]1>>[O:1]=[CH:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH2:8][Br:9])[cH:10]1 | {
"reactants": "OCc1cccc(CBr)c1"
} |
<SMILES> Cc1cc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)ccc1C(=O)NC1CCN(C)CC1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Cc1cc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)ccc1C(=O)O.NC1CCN(C)CC1 </answer> | [CH3:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][cH:8][c:9]3[c:10]([n:11]2)[N:12]([CH:13]2[CH2:14][CH2:15][CH2:16][CH2:17]2)[CH2:18][C:19]([F:20])([F:21])[C:22](=[O:23])[N:24]3[CH3:25])[cH:26][cH:27][c:28]1[C:29](=[O:30])[OH:39].[NH2:31][CH:32]1[CH2:33][CH2:34][N:35]([CH3:36])[CH2:37][CH2:38]1>>[CH3:1][c:2]1[cH:3][c:4]([NH:5... | {
"reactants": "Cc1cc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)ccc1C(=O)O.NC1CCN(C)CC1"
} |
<SMILES> CC(C)(C)C(=O)Nc1ccc(C=O)cn1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC(C)(C)C(=O)Nc1ccc(Br)cn1.C(=O)N(C)C </answer> | [CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([Br:16])[cH:14][n:15]1.[CH:12](=[O:13])[N:18]([CH3:17])[CH3:19]>>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([CH:12]=[O:13])[cH:14][n:15]1 | {
"reactants": "CC(C)(C)C(=O)Nc1ccc(Br)cn1.C(=O)N(C)C"
} |
<SMILES> CN(C)CCNC(=O)c1nnc(-c2ccccc2)cc1-c1cccc([N+](=O)[O-])c1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CN(C)CCN.C(=O)(OCC)c1nnc(-c2ccccc2)cc1-c1cccc([N+](=O)[O-])c1 </answer> | [C:7](=[O:8])([c:9]1[n:10][n:11][c:12](-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][c:20]1-[c:21]1[cH:22][cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29]1)[O:32][CH2:31][CH3:30].[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH2:6]>>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH:6][C:7](=[O:8])[c:9]1[n:10][n:11][c:12](-[c:13]... | {
"reactants": "CN(C)CCN.C(=O)(OCC)c1nnc(-c2ccccc2)cc1-c1cccc([N+](=O)[O-])c1"
} |
<SMILES> CCOC(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3cnc(C)cn3)c2)cc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CCOC(=O)c1ccc(F)cc1.Oc1cc(O[C@@H](C)CO)cc(C(=O)Nc2cnc(C)cn2)c1 </answer> | [CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([F:34])[cH:32][cH:33]1.[OH:10][c:11]1[cH:12][c:13]([O:14][C@@H:15]([CH3:16])[CH2:17][OH:18])[cH:19][c:20]([C:21](=[O:22])[NH:23][c:24]2[cH:25][n:26][c:27]([CH3:28])[cH:29][n:30]2)[cH:31]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([O:10][c:11]2[cH:12... | {
"reactants": "CCOC(=O)c1ccc(F)cc1.Oc1cc(O[C@@H](C)CO)cc(C(=O)Nc2cnc(C)cn2)c1"
} |
<SMILES> C/C(=C\CO)c1ccc(-c2ccc(Br)cc2)cc1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> C/C(=C\C(=O)OCC)c1ccc(-c2ccc(Br)cc2)cc1 </answer> | [CH3:1]/[C:2](=[CH:3]\[C:4](=[O:5])[O:21][CH2:20][CH3:19])[c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([Br:14])[cH:15][cH:16]2)[cH:17][cH:18]1>>[CH3:1]/[C:2](=[CH:3]\[CH2:4][OH:5])[c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([Br:14])[cH:15][cH:16]2)[cH:17][cH:18]1 | {
"reactants": "C/C(=C\\C(=O)OCC)c1ccc(-c2ccc(Br)cc2)cc1"
} |
<SMILES> CCCCCCCCCCOC1C2OC3(O[SiH](C)C)OC(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)OC(c4ccccc4)c4ccccc4)(OC13)C2C(C)(C)C </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer wit... | <answer> CCCCCCCCCCBr.OC1C2OC3(O[SiH](C)C)OC(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)OC(c4ccccc4)c4ccccc4)(OC13)C2C(C)(C)C </answer> | [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][Br:66].[OH:11][CH:12]1[CH:13]2[O:14][C:15]3([O:16][SiH:17]([CH3:18])[CH3:19])[O:20][C:21]([O:22][CH2:23][C:24]45[CH2:25][CH:26]6[CH:27]([CH3:28])[CH2:29][CH2:30][CH:31]6[C:32]6([CH:33]=[O:34])[CH2:35][CH:36]4[CH:37]=[C:38]([CH:39]([CH3:40])[CH3:41]... | {
"reactants": "CCCCCCCCCCBr.OC1C2OC3(O[SiH](C)C)OC(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)OC(c4ccccc4)c4ccccc4)(OC13)C2C(C)(C)C"
} |
<SMILES> CCOC(=O)N1CCc2c(oc3c(OC)ccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)c23)C1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CCOC(=O)N1CCc2c(oc3c(OC)ccc(C(=O)O)c23)C1.Oc1ccc([N+](=O)[O-])cc1 </answer> | [CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][c:9]2[c:10]([o:11][c:12]3[c:13]([O:14][CH3:15])[cH:16][cH:17][c:18]([C:19](=[O:20])[OH:33])[c:31]23)[CH2:32]1.[OH:21][c:22]1[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][c:9]2[c:10]([o:11][c:12]3[c:... | {
"reactants": "CCOC(=O)N1CCc2c(oc3c(OC)ccc(C(=O)O)c23)C1.Oc1ccc([N+](=O)[O-])cc1"
} |
<SMILES> CC1(C)Cc2cccc(NC3=Nc4ccc(NCc5ncc[nH]5)cc4CO3)c2O1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> CC1(C)Cc2cccc(NC3=Nc4ccc(N)cc4CO3)c2O1.C(=O)c1ncc[nH]1 </answer> | [CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[cH:6][cH:7][cH:8][c:9]([NH:10][C:11]3=[N:12][c:13]4[cH:14][cH:15][c:16]([NH2:17])[cH:24][c:25]4[CH2:26][O:27]3)[c:28]2[O:29]1.[CH:18]([c:19]1[n:20][cH:21][cH:22][nH:23]1)=[O:30]>>[CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[cH:6][cH:7][cH:8][c:9]([NH:10][C:11]3=[N:12][c:13]4[cH:14][cH:15][c:1... | {
"reactants": "CC1(C)Cc2cccc(NC3=Nc4ccc(N)cc4CO3)c2O1.C(=O)c1ncc[nH]1"
} |
<SMILES> Cc1[nH]c2ccccc2c1C=NNc1nc2nonc2nc1Nc1ccc(F)c(Cl)c1 </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> Cc1[nH]c2ccccc2c1C=O.NNc1nc2nonc2nc1Nc1ccc(F)c(Cl)c1 </answer> | [CH3:1][c:2]1[nH:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10]1[CH:11]=[O:32].[NH2:12][NH:13][c:14]1[n:15][c:16]2[n:17][o:18][n:19][c:20]2[n:21][c:22]1[NH:23][c:24]1[cH:25][cH:26][c:27]([F:28])[c:29]([Cl:30])[cH:31]1>>[CH3:1][c:2]1[nH:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10]1[CH:11]=[N:12][NH:13][c:14]1[n:15][c:16]2... | {
"reactants": "Cc1[nH]c2ccccc2c1C=O.NNc1nc2nonc2nc1Nc1ccc(F)c(Cl)c1"
} |
<SMILES> O=C(CC12CC3CC(CC(C3)C1)C2)Nn1nc(C2CCCCC2)c2ccccc2c1=O </SMILES> Given the product SMILES, your task is to predict the reactants SMILES using your experienced chemical retrosynthesis knowledge. Please reason step by step, and put your final answer within <answer> answer here </answer>. | <answer> O=C(Cl)CC12CC3CC(CC(C3)C1)C2.Nn1nc(C2CCCCC2)c2ccccc2c1=O </answer> | [NH2:14][n:15]1[n:16][c:17]([CH:18]2[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23]2)[c:24]2[cH:25][cH:26][cH:27][cH:28][c:29]2[c:30]1=[O:31].[O:1]=[C:2]([CH2:3][C:4]12[CH2:5][CH:6]3[CH2:7][CH:8]([CH2:9][CH:10]([CH2:11]3)[CH2:12]1)[CH2:13]2)[Cl:32]>>[O:1]=[C:2]([CH2:3][C:4]12[CH2:5][CH:6]3[CH2:7][CH:8]([CH2:9][CH:10]([CH2:11]... | {
"reactants": "O=C(Cl)CC12CC3CC(CC(C3)C1)C2.Nn1nc(C2CCCCC2)c2ccccc2c1=O"
} |
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