{"input": "CC1=CC=CC=C1.CCCC1=CC(=O)C(C(=O)NC2=CC=CC=C2)=C(CCC)O1.CCCCN.CCOC(C)=O.CO.O.[Na+].[OH-]", "output": "CCCCN1C(CCC)=CC(=O)C(C(=O)NC2=CC=CC=C2)=C1CCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]=[C:2]1[CH:7]=[C:6]([CH2:8][CH2:9][CH3:10])O[C:4]([CH2:11][CH2:12][CH3:13])=[C:3]1[C:14]([NH:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)=[O:15].[CH2:23]([NH2:27])[CH2:24][CH2:25][CH3:26].C1(C)C=CC=CC=1.[OH-].[Na+]>CO.C(OC(=O)C)C.O>[CH2:23]([N:27]1[C:6]([CH2:8][CH2:9][CH3:10])=[CH:7][C:2](=[O:1])[C:3]([C:14]([NH:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)=[O:15])=[C:4]1[CH2:11][CH2:12][CH3:13])[CH2:24][CH2:25][CH3:26]"]}
{"input": "CC1=CC=C(C#N)C([N+](=O)[O-])=C1.CN(C)C=O.CNC.O", "output": "CN(C)C=CC1=CC=C(C#N)C=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:5]=[C:6]([CH3:12])[CH:7]=[CH:8][C:9]=1[C:10]#N)([O-:3])=[O:2].[CH3:13][N:14]([CH:16]=O)[CH3:15].C[NH:19]C.CN(C)C=O>O>[CH3:13][N:14]([CH3:16])[CH:15]=[CH:10][C:9]1[CH:8]=[CH:7][C:6]([C:12]#[N:19])=[CH:5][C:4]=1[N+:1]([O-:3])=[O:2]"]}
{"input": "CC(=O)O.CC(=O)OC(C)=O.NC(=O)CC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)O.O.O=S(=O)(O)O.OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1", "output": "O=C(CC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)O)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(=O)C)(=O)C.[NH:8]([C:18]([O:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)=[O:19])[C@H:9]([C:15]([OH:17])=[O:16])[CH2:10][CH2:11][C:12](=[O:14])[NH2:13].[C:28]1([C:34]([C:42]2[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=2)([C:36]2[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=2)O)[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1.S(=O)(=O)(O)O>C(O)(=O)C.O>[NH:8]([C:18]([O:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)=[O:19])[C@H:9]([C:15]([OH:17])=[O:16])[CH2:10][CH2:11][C:12](=[O:14])[NH:13][C:34]([C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1)([C:42]1[CH:43]=[CH:44][CH:45]=[CH:46][CH:47]=1)[C:36]1[CH:37]=[CH:38][CH:39]=[CH:40][CH:41]=1"]}
{"input": "CO.O=C(O)C1CC(C2=CC=CC=C2)C1.O=S(=O)(O)O", "output": "COC(=O)C1CC(C2=CC=CC=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH:7]2[CH2:10][CH:9]([C:11]([OH:13])=[O:12])[CH2:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH3:14]O>S(=O)(=O)(O)O>[C:1]1([CH:7]2[CH2:8][CH:9]([C:11]([O:13][CH3:14])=[O:12])[CH2:10]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1"]}
{"input": "C#CC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1.CCCCC1=CC=C(Br)S1", "output": "CCCCC1=CC=C(C#CC2(C)CCC3=C(C)C(O)=C(C)C(C)=C3O2)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1([CH3:17])[CH2:8][CH2:7][C:6]2[C:9]([CH3:16])=[C:10]([OH:15])[C:11]([CH3:14])=[C:12]([CH3:13])[C:5]=2[O:4]1)#[CH:2].Br[C:19]1[S:20][C:21]([CH2:24][CH2:25][CH2:26][CH3:27])=[CH:22][CH:23]=1>>[CH2:24]([C:21]1[S:20][C:19]([C:2]#[C:1][C:3]2([CH3:17])[CH2:8][CH2:7][C:6]3[C:9]([CH3:16])=[C:10]([OH:15])[C:11]([CH3:14])=[C:12]([CH3:13])[C:5]=3[O:4]2)=[CH:23][CH:22]=1)[CH2:25][CH2:26][CH3:27]"]}
{"input": "CC#N.CC(C)NC=O.ClC1=NC(=C(Cl)Cl)N=C1Cl.O", "output": "CC(C)N(C=O)C(=O)C1=NC(Cl)=C(Cl)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:6]([Cl:7])=[N:5][C:4](=[C:8](Cl)Cl)[N:3]=1.[CH:11]([NH:14][CH:15]=[O:16])([CH3:13])[CH3:12].[OH2:17]>C(#N)C>[CH:15]([N:14]([CH:11]([CH3:13])[CH3:12])[C:8]([C:4]1[NH:5][C:6]([Cl:7])=[C:2]([Cl:1])[N:3]=1)=[O:17])=[O:16]"]}
{"input": "C1COCCO1.CCC1=CC=C(C2=C(C3=CC=CC=C3F)OC3=NC=NC(OC(C)CCCCC(=O)OC(C)(C)C)=C23)C=C1.Cl", "output": "CCC1=CC=C(C2=C(C3=CC=CC=C3F)OC3=NC=NC(OC(C)CCCCC(=O)O)=C23)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:5][C:6](=[O:38])[CH2:7][CH2:8][CH2:9][CH2:10][CH:11]([O:13][C:14]1[C:15]2[C:22]([C:23]3[CH:28]=[CH:27][C:26]([CH2:29][CH3:30])=[CH:25][CH:24]=3)=[C:21]([C:31]3[CH:36]=[CH:35][CH:34]=[CH:33][C:32]=3[F:37])[O:20][C:16]=2[N:17]=[CH:18][N:19]=1)[CH3:12])(C)(C)C>Cl.O1CCOCC1>[CH2:29]([C:26]1[CH:27]=[CH:28][C:23]([C:22]2[C:15]3[C:14]([O:13][CH:11]([CH3:12])[CH2:10][CH2:9][CH2:8][CH2:7][C:6]([OH:38])=[O:5])=[N:19][CH:18]=[N:17][C:16]=3[O:20][C:21]=2[C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][C:32]=2[F:37])=[CH:24][CH:25]=1)[CH3:30]"]}
{"input": "C1COCCO1.CCC1=CC=C(C2=C(C3=CC=CC=C3F)OC3=NC=NC(O[C@H](C)CCCCC(=O)OC(C)(C)C)=C23)C=C1.Cl", "output": "CCC1=CC=C(C2=C(C3=CC=CC=C3F)OC3=NC=NC(O[C@H](C)CCCCC(=O)O)=C23)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:5][C:6](=[O:38])[CH2:7][CH2:8][CH2:9][CH2:10][C@H:11]([O:13][C:14]1[C:15]2[C:22]([C:23]3[CH:28]=[CH:27][C:26]([CH2:29][CH3:30])=[CH:25][CH:24]=3)=[C:21]([C:31]3[CH:36]=[CH:35][CH:34]=[CH:33][C:32]=3[F:37])[O:20][C:16]=2[N:17]=[CH:18][N:19]=1)[CH3:12])(C)(C)C>Cl.O1CCOCC1>[CH2:29]([C:26]1[CH:27]=[CH:28][C:23]([C:22]2[C:15]3[C:14]([O:13][C@H:11]([CH3:12])[CH2:10][CH2:9][CH2:8][CH2:7][C:6]([OH:38])=[O:5])=[N:19][CH:18]=[N:17][C:16]=3[O:20][C:21]=2[C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][C:32]=2[F:37])=[CH:24][CH:25]=1)[CH3:30]"]}
{"input": "CC(=O)NC1=CC=C(C=O)C(F)=C1.NNC(N)=S", "output": "CC(=O)NC1=CC=C(C=NNC(N)=S)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([NH:4][C:5]1[CH:12]=[CH:11][C:8]([CH:9]=O)=[C:7]([F:13])[CH:6]=1)(=[O:3])[CH3:2].[NH2:14][NH:15][C:16]([NH2:18])=[S:17]>>[C:1]([NH:4][C:5]1[CH:12]=[CH:11][C:8]([CH:9]=[N:14][NH:15][C:16]([NH2:18])=[S:17])=[C:7]([F:13])[CH:6]=1)(=[O:3])[CH3:2]"]}
{"input": "CC1=NC2=CC=CC=C2N1CCO.ClCCl.O=S(Cl)Cl", "output": "CC1=NC2=CC=CC=C2N1CCCl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[N:6]([CH2:7][CH2:8]O)[C:5]2[CH:10]=[CH:11][CH:12]=[CH:13][C:4]=2[N:3]=1.S(Cl)([Cl:16])=O>C(Cl)Cl>[Cl:16][CH2:8][CH2:7][N:6]1[C:5]2[CH:10]=[CH:11][CH:12]=[CH:13][C:4]=2[N:3]=[C:2]1[CH3:1]"]}
{"input": "CC#N.COC(=O)CNS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-].COC1=CC(C2=CC(CCl)=CC=N2)=CC(OC)=C1OC.O=C([O-])[O-].[I-].[K+]", "output": "COC(=O)CN(CC1=CC=NC(C2=CC(OC)=C(OC)C(OC)=C2)=C1)S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:18])[CH2:4][NH:5][S:6]([C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[N+:15]([O-:17])=[O:16])(=[O:8])=[O:7].C(=O)([O-])[O-].[K+].[K+].[I-].[K+].Cl[CH2:28][C:29]1[CH:34]=[CH:33][N:32]=[C:31]([C:35]2[CH:40]=[C:39]([O:41][CH3:42])[C:38]([O:43][CH3:44])=[C:37]([O:45][CH3:46])[CH:36]=2)[CH:30]=1>C(#N)C>[CH3:1][O:2][C:3](=[O:18])[CH2:4][N:5]([S:6]([C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[N+:15]([O-:17])=[O:16])(=[O:7])=[O:8])[CH2:28][C:29]1[CH:34]=[CH:33][N:32]=[C:31]([C:35]2[CH:40]=[C:39]([O:41][CH3:42])[C:38]([O:43][CH3:44])=[C:37]([O:45][CH3:46])[CH:36]=2)[CH:30]=1"]}
{"input": "C1CCOC1.CCCCCC.CCOCC.CN(C)CCC1(C=O)C2=CC=CC=C2CCC2=CC=CC=C21.C[Si](C)(C)C1SCCCS1.[Li]CCCC", "output": "CN(C)CCC1(C=C2SCCCS2)C2=CC=CC=C2CCC2=CC=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[Si](C)(C)[CH:3]1[S:8][CH2:7][CH2:6][CH2:5][S:4]1.C([Li])CCC.[CH3:16][N:17]([CH3:37])[CH2:18][CH2:19][C:20]1([CH:35]=O)[C:26]2[CH:27]=[CH:28][CH:29]=[CH:30][C:25]=2[CH2:24][CH2:23][C:22]2[CH:31]=[CH:32][CH:33]=[CH:34][C:21]1=2>C1COCC1.CCCCCC.C(OCC)C>[S:4]1[CH2:5][CH2:6][CH2:7][S:8][C:3]1=[CH:35][C:20]1([CH2:19][CH2:18][N:17]([CH3:37])[CH3:16])[C:21]2[CH:34]=[CH:33][CH:32]=[CH:31][C:22]=2[CH2:23][CH2:24][C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][C:26]1=2"]}
{"input": "CCOC(=O)CCCOC1=CC=CC(CC(=O)OCC2=CC=CC=C2)=C1.CO.[Pd]", "output": "COC(=O)CCCOC1=CC=CC(CC(=O)O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:8][C:9](=[O:26])[CH2:10][C:11]1[CH:12]=[C:13]([CH:23]=[CH:24][CH:25]=1)[O:14][CH2:15][CH2:16][CH2:17][C:18]([O:20][CH2:21]C)=[O:19])C1C=CC=CC=1>CO.[Pd]>[CH3:21][O:20][C:18](=[O:19])[CH2:17][CH2:16][CH2:15][O:14][C:13]1[CH:12]=[C:11]([CH2:10][C:9]([OH:26])=[O:8])[CH:25]=[CH:24][CH:23]=1"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC1=CC(I)=CC2=C1N=C(C1=CC(C(F)(F)F)=NN1C1=NC=CC=C1Cl)OC2=O.CCOC(C)=O.N#C[Cu].[Cu]I", "output": "CC1=CC(C#N)=CC2=C1N=C(C1=CC(C(F)(F)F)=NN1C1=NC=CC=C1Cl)OC2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:3]([N:8]2[C:12]([C:13]3[O:18][C:17](=[O:19])[C:16]4[CH:20]=[C:21](I)[CH:22]=[C:23]([CH3:24])[C:15]=4[N:14]=3)=[CH:11][C:10]([C:26]([F:29])([F:28])[F:27])=[N:9]2)=[N:4][CH:5]=[CH:6][CH:7]=1.[Cu][C:31]#[N:32]>O1CCCC1.C(OCC)(=O)C.[Cu]I.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[Cl:1][C:2]1[C:3]([N:8]2[C:12]([C:13]3[O:18][C:17](=[O:19])[C:16]4[CH:20]=[C:21]([C:31]#[N:32])[CH:22]=[C:23]([CH3:24])[C:15]=4[N:14]=3)=[CH:11][C:10]([C:26]([F:29])([F:28])[F:27])=[N:9]2)=[N:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "COC(=O)C1=CC=C(S(=O)(=O)Cl)C=C1.COC1=CC=C(CBr)C=C1.COC1=CC=C(CN)C=C1OC", "output": "COC1=CC=C(CN(CC2=CC=C(OC)C(OC)=C2)S(=O)(=O)C2=CC=C(C(=O)O)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH2:11][NH2:12])[CH:6]=[CH:7][C:8]=1[O:9][CH3:10].Cl[S:14]([C:17]1[CH:26]=[CH:25][C:20]([C:21]([O:23]C)=[O:22])=[CH:19][CH:18]=1)(=[O:16])=[O:15].[CH3:27][O:28][C:29]1[CH:36]=[CH:35][C:32]([CH2:33]Br)=[CH:31][CH:30]=1>>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:6]=[CH:7][C:8]=1[O:9][CH3:10])[CH2:11][N:12]([CH2:33][C:32]1[CH:35]=[CH:36][C:29]([O:28][CH3:27])=[CH:30][CH:31]=1)[S:14]([C:17]1[CH:26]=[CH:25][C:20]([C:21]([OH:23])=[O:22])=[CH:19][CH:18]=1)(=[O:16])=[O:15]"]}
{"input": "CC(=O)OCC(=O)Cl.COC1=CC(C2=NC=NC3=C2NC(C)=C3C(=O)N[C@H]2CC[C@H](N)CC2)=C(OCC2CC2)C=C1F.Cl", "output": "COC1=CC(C2=NC=NC3=C2NC(C)=C3C(=O)N[C@H]2CC[C@H](NC(=O)CO)CC2)=C(OCC2CC2)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[NH2:2][C@H:3]1[CH2:8][CH2:7][C@H:6]([NH:9][C:10]([C:12]2[C:16]3[N:17]=[CH:18][N:19]=[C:20]([C:21]4[CH:26]=[C:25]([O:27][CH3:28])[C:24]([F:29])=[CH:23][C:22]=4[O:30][CH2:31][CH:32]4[CH2:34][CH2:33]4)[C:15]=3[NH:14][C:13]=2[CH3:35])=[O:11])[CH2:5][CH2:4]1.C([O:39][CH2:40][C:41](Cl)=[O:42])(=O)C>>[CH:32]1([CH2:31][O:30][C:22]2[CH:23]=[C:24]([F:29])[C:25]([O:27][CH3:28])=[CH:26][C:21]=2[C:20]2[C:15]3[NH:14][C:13]([CH3:35])=[C:12]([C:10]([NH:9][C@H:6]4[CH2:7][CH2:8][C@H:3]([NH:2][C:40](=[O:39])[CH2:41][OH:42])[CH2:4][CH2:5]4)=[O:11])[C:16]=3[N:17]=[CH:18][N:19]=2)[CH2:34][CH2:33]1"]}
{"input": "CC(=O)OCC(=O)Cl.COC1=CC(C2=NC=NC3=C2NC(C)=C3C(=O)N[C@H]2CC[C@@H](N)CC2)=C(OCC2CC2)C=C1F.Cl", "output": "COC1=CC(C2=NC=NC3=C2NC(C)=C3C(=O)N[C@H]2CC[C@@H](NC(=O)CO)CC2)=C(OCC2CC2)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[NH2:2][C@@H:3]1[CH2:8][CH2:7][C@H:6]([NH:9][C:10]([C:12]2[C:16]3[N:17]=[CH:18][N:19]=[C:20]([C:21]4[CH:26]=[C:25]([O:27][CH3:28])[C:24]([F:29])=[CH:23][C:22]=4[O:30][CH2:31][CH:32]4[CH2:34][CH2:33]4)[C:15]=3[NH:14][C:13]=2[CH3:35])=[O:11])[CH2:5][CH2:4]1.C([O:39][CH2:40][C:41](Cl)=[O:42])(=O)C>>[CH:32]1([CH2:31][O:30][C:22]2[CH:23]=[C:24]([F:29])[C:25]([O:27][CH3:28])=[CH:26][C:21]=2[C:20]2[C:15]3[NH:14][C:13]([CH3:35])=[C:12]([C:10]([NH:9][C@H:6]4[CH2:7][CH2:8][C@@H:3]([NH:2][C:40](=[O:39])[CH2:41][OH:42])[CH2:4][CH2:5]4)=[O:11])[C:16]=3[N:17]=[CH:18][N:19]=2)[CH2:34][CH2:33]1"]}
{"input": "C1CCOC1.CC(=O)OC1CCC2=C1N=CC(NC(=O)C1=CC=C(F)C(C3=C(F)C=CC=C3F)=N1)=C2N1CCC[C@H](NC(=O)OC(C)(C)C)C1.CO.ClCCl.O=C(O)C(F)(F)F.[Na+].[OH-]", "output": "N[C@H]1CCCN(C2=C3CCC(O)C3=NC=C2NC(=O)C2=CC=C(F)C(C3=C(F)C=CC=C3F)=N2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:4][CH:5]1[C:9]2=[N:10][CH:11]=[C:12]([NH:28][C:29]([C:31]3[CH:36]=[CH:35][C:34]([F:37])=[C:33]([C:38]4[C:43]([F:44])=[CH:42][CH:41]=[CH:40][C:39]=4[F:45])[N:32]=3)=[O:30])[C:13]([N:14]3[CH2:19][CH2:18][CH2:17][C@H:16]([NH:20]C(OC(C)(C)C)=O)[CH2:15]3)=[C:8]2[CH2:7][CH2:6]1)(=O)C.CO.[OH-].[Na+].C(O)(C(F)(F)F)=O>C(Cl)Cl.C1COCC1>[NH2:20][C@H:16]1[CH2:17][CH2:18][CH2:19][N:14]([C:13]2[C:12]([NH:28][C:29]([C:31]3[CH:36]=[CH:35][C:34]([F:37])=[C:33]([C:38]4[C:39]([F:45])=[CH:40][CH:41]=[CH:42][C:43]=4[F:44])[N:32]=3)=[O:30])=[CH:11][N:10]=[C:9]3[CH:5]([OH:4])[CH2:6][CH2:7][C:8]=23)[CH2:15]1"]}
{"input": "CO.COC(=O)OC1=CC(N2C(=O)OC(C(C)C)C2=O)=C(F)C=C1Cl.O=C([O-])[O-].[Cl-].[K+].[NH4+]", "output": "CC(C)C1OC(=O)N(C2=CC(O)=C(Cl)C=C2F)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(=O)([O-])[O-].[K+].[K+].[F:7][C:8]1[CH:13]=[C:12]([Cl:14])[C:11]([O:15]C(OC)=O)=[CH:10][C:9]=1[N:20]1[C:24](=[O:25])[CH:23]([CH:26]([CH3:28])[CH3:27])[O:22][C:21]1=[O:29].[Cl-].[NH4+]>CO>[F:7][C:8]1[CH:13]=[C:12]([Cl:14])[C:11]([OH:15])=[CH:10][C:9]=1[N:20]1[C:24](=[O:25])[CH:23]([CH:26]([CH3:27])[CH3:28])[O:22][C:21]1=[O:29]"]}
{"input": "CC(C)(C)OC(=O)N1CCC(C2=NC=C(C3=CC=C(Br)C=C3)N2)C1.CC(C)(C)OC(=O)N1CCC(C2=NC=C(C3=CC=C(C4=CC=C(C5=CN=C(C6CCCN6C(=O)OC(C)(C)C)N5)C=C4)C=C3)N2)C1.CC(C)(C)OC(=O)N1CCCC1C1=NC=C(C2=CC=C(B3OC(C)(C)C(C)(C)O3)C=C2)N1.COC(=O)NC(C(=O)N1C2CCC(C2)C1C1=NC=C(C2=CC=C(B3OC(C)(C)C(C)(C)O3)C=C2)N1)C(C)C.COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(Br)C=C2)N1)C(C)C", "output": "COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5C6CCC(C6)N5C(=O)C(NC(=O)OC)C(C)C)N4)C=C3)C=C2)N1)C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(N1CCCC1C1NC(C2C=CC(C3C=CC(C4NC(C5CCN(C(OC(C)(C)C)=O)C5)=NC=4)=CC=3)=CC=2)=CN=1)=O)(C)(C)C.[CH3:47][O:48][C:49](=[O:84])[NH:50][CH:51]([C:55]([N:57]1[CH:62]([C:63]2[NH:64][C:65]([C:68]3[CH:73]=[CH:72][C:71](B4OC(C)(C)C(C)(C)O4)=[CH:70][CH:69]=3)=[CH:66][N:67]=2)[CH:61]2[CH2:83][CH:58]1[CH2:59][CH2:60]2)=[O:56])[CH:52]([CH3:54])[CH3:53].[CH3:85][O:86][C:87](=[O:112])[NH:88][CH:89]([C:93]([N:95]1[CH2:99][CH2:98][CH2:97][CH:96]1[C:100]1[NH:101][C:102]([C:105]2[CH:110]=[CH:109][C:108](Br)=[CH:107][CH:106]=2)=[CH:103][N:104]=1)=[O:94])[CH:90]([CH3:92])[CH3:91].C(OC(N1CCCC1C1NC(C2C=CC(B3OC(C)(C)C(C)(C)O3)=CC=2)=CN=1)=O)(C)(C)C.C(OC(N1CCC(C2NC(C3C=CC(Br)=CC=3)=CN=2)C1)=O)(C)(C)C>>[CH3:85][O:86][C:87](=[O:112])[NH:88][CH:89]([C:93]([N:95]1[CH2:99][CH2:98][CH2:97][CH:96]1[C:100]1[NH:101][C:102]([C:105]2[CH:110]=[CH:109][C:108]([C:71]3[CH:70]=[CH:69][C:68]([C:65]4[NH:64][C:63]([CH:62]5[CH:61]6[CH2:83][CH:58]([CH2:59][CH2:60]6)[N:57]5[C:55](=[O:56])[CH:51]([NH:50][C:49]([O:48][CH3:47])=[O:84])[CH:52]([CH3:54])[CH3:53])=[N:67][CH:66]=4)=[CH:73][CH:72]=3)=[CH:107][CH:106]=2)=[CH:103][N:104]=1)=[O:94])[CH:90]([CH3:92])[CH3:91]"]}
{"input": "CC(=O)N(C)C.CSC1=CC=C(NC2=CC(C3=NN=C(C)O3)=CC=N2)C=C1.O=C(OO)C1=CC=CC(Cl)=C1.O=S([O-])([O-])=S.[Na+]", "output": "CC1=NN=C(C2=CC=NC(NC3=CC=C(S(C)(=O)=O)C=C3)=C2)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[O:6][C:5]([C:7]2[CH:12]=[CH:11][N:10]=[C:9]([NH:13][C:14]3[CH:19]=[CH:18][C:17](SC)=[CH:16][CH:15]=3)[CH:8]=2)=[N:4][N:3]=1.Cl[C:23]1C=CC=C(C(OO)=O)C=1.[S:33]([O-:37])([O-])(=[O:35])=S.[Na+].[Na+]>CN(C)C(=O)C>[CH3:1][C:2]1[O:6][C:5]([C:7]2[CH:12]=[CH:11][N:10]=[C:9]([NH:13][C:14]3[CH:15]=[CH:16][C:17]([S:33]([CH3:23])(=[O:37])=[O:35])=[CH:18][CH:19]=3)[CH:8]=2)=[N:4][N:3]=1"]}
{"input": "CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC1=CC=C(S(=O)(=O)N2C(I)=CC3=C(Cl)C(Cl)=CN=C32)C=C1.CN(C)C=O.Cl[Pd](Cl)([PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O.O=C([O-])O.[Na+]", "output": "CC1=CC=C(S(=O)(=O)N2C(C3=CCN(C(=O)OC(C)(C)C)CC3)=CC3=C(Cl)C(Cl)=CN=C32)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:7]([Cl:8])=[CH:6][N:5]=[C:4]2[N:9]([S:13]([C:16]3[CH:22]=[CH:21][C:19]([CH3:20])=[CH:18][CH:17]=3)(=[O:15])=[O:14])[C:10](I)=[CH:11][C:3]=12.CC1(C)C(C)(C)OB([C:31]2[CH2:36][CH2:35][N:34]([C:37]([O:39][C:40]([CH3:43])([CH3:42])[CH3:41])=[O:38])[CH2:33][CH:32]=2)O1.C(=O)([O-])O.[Na+]>CN(C)C=O.O.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>[Cl:1][C:2]1[C:7]([Cl:8])=[CH:6][N:5]=[C:4]2[N:9]([S:13]([C:16]3[CH:22]=[CH:21][C:19]([CH3:20])=[CH:18][CH:17]=3)(=[O:15])=[O:14])[C:10]([C:31]3[CH2:36][CH2:35][N:34]([C:37]([O:39][C:40]([CH3:43])([CH3:42])[CH3:41])=[O:38])[CH2:33][CH:32]=3)=[CH:11][C:3]=12"]}
{"input": "CN1CCC2(CC1)COC1=CC3=C(C=C12)NCC3.COC(=O)C1=CC(N2CCCC2=O)=CC=C1C1=CC=C(C(=O)O)C=C1", "output": "COC(=O)C1=CC(N2CCCC2=O)=CC=C1C1=CC=C(C(=O)N2CCC3=CC4=C(C=C32)C2(CCN(C)CC2)CO4)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]([C:5]1[CH:10]=[C:9]([N:11]2[CH2:15][CH2:14][CH2:13][C:12]2=[O:16])[CH:8]=[CH:7][C:6]=1[C:17]1[CH:22]=[CH:21][C:20]([C:23](O)=[O:24])=[CH:19][CH:18]=1)=[O:4].[CH3:26][N:27]1[CH2:32][CH2:31][C:30]2([C:43]3[C:35](=[CH:36][C:37]4[CH2:38][CH2:39][NH:40][C:41]=4[CH:42]=3)[O:34][CH2:33]2)[CH2:29][CH2:28]1>>[CH3:1][O:2][C:3]([C:5]1[CH:10]=[C:9]([N:11]2[CH2:15][CH2:14][CH2:13][C:12]2=[O:16])[CH:8]=[CH:7][C:6]=1[C:17]1[CH:22]=[CH:21][C:20]([C:23]([N:40]2[C:41]3[CH:42]=[C:43]4[C:30]5([CH2:33][O:34][C:35]4=[CH:36][C:37]=3[CH2:38][CH2:39]2)[CH2:31][CH2:32][N:27]([CH3:26])[CH2:28][CH2:29]5)=[O:24])=[CH:19][CH:18]=1)=[O:4]"]}
{"input": "C1CCOC1.CC(=O)N(C)C.C[C@@H]1NC(=O)O[C@@H]1C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.C[Si](C)(C)[N-][Si](C)(C)C.O=[N+]([O-])C1=CC=C(OC(F)(F)F)C=C1CBr.[Cl-].[NH4+].[Na+]", "output": "C[C@H]1[C@@H](C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OC(=O)N1CC1=CC(OC(F)(F)F)=CC=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:21])([F:20])[C:3]1[CH:4]=[C:5]([C@H:13]2[O:17][C:16](=[O:18])[NH:15][C@H:14]2[CH3:19])[CH:6]=[C:7]([C:9]([F:12])([F:11])[F:10])[CH:8]=1.C[Si]([N-][Si](C)(C)C)(C)C.[Na+].Br[CH2:33][C:34]1[CH:39]=[C:38]([O:40][C:41]([F:44])([F:43])[F:42])[CH:37]=[CH:36][C:35]=1[N+:45]([O-:47])=[O:46].[NH4+].[Cl-]>CC(N(C)C)=O.C1COCC1>[F:21][C:2]([F:1])([F:20])[C:3]1[CH:4]=[C:5]([C@H:13]2[O:17][C:16](=[O:18])[N:15]([CH2:33][C:34]3[CH:39]=[C:38]([O:40][C:41]([F:44])([F:43])[F:42])[CH:37]=[CH:36][C:35]=3[N+:45]([O-:47])=[O:46])[C@H:14]2[CH3:19])[CH:6]=[C:7]([C:9]([F:10])([F:11])[F:12])[CH:8]=1"]}
{"input": "C[C@H](NC(=O)OC(C)(C)C)C1=NC2=CC=CC(Br)=C2N1C.ClCCl.O=C(O)C(F)(F)F", "output": "C[C@H](N)C1=NC2=CC=CC(Br)=C2N1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(=O)[NH:7][C@H:8]([C:10]1[N:14]([CH3:15])[C:13]2[C:16]([Br:20])=[CH:17][CH:18]=[CH:19][C:12]=2[N:11]=1)[CH3:9])(C)(C)C>C(O)(C(F)(F)F)=O.C(Cl)Cl>[Br:20][C:16]1[C:13]2[N:14]([CH3:15])[C:10]([C@@H:8]([NH2:7])[CH3:9])=[N:11][C:12]=2[CH:19]=[CH:18][CH:17]=1"]}
{"input": "CC1=CC=CC=C1O.CCC(O)(CC)C1=CC2=CC(C(=O)OC)=CC=C2O1.CCOCC.ClCCl.FB(F)F", "output": "CCC(CC)(C1=CC=C(O)C(C)=C1)C1=CC2=CC(C(=O)OC)=CC=C2O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]([C:5]1[CH:6]=[CH:7][C:8]2[O:12][C:11]([C:13]([CH2:17][CH3:18])(O)[CH2:14][CH3:15])=[CH:10][C:9]=2[CH:19]=1)=[O:4].[C:20]1([CH3:27])[C:25]([OH:26])=[CH:24][CH:23]=CC=1.B(F)(F)F.[CH3:32][CH2:33]OCC>C(Cl)Cl>[CH3:1][O:2][C:3]([C:5]1[CH:6]=[CH:7][C:8]2[O:12][C:11]([C:13]([CH2:32][CH3:33])([C:17]3[CH:23]=[CH:24][C:25]([OH:26])=[C:20]([CH3:27])[CH:18]=3)[CH2:14][CH3:15])=[CH:10][C:9]=2[CH:19]=1)=[O:4]"]}
{"input": "C1=CC=C(CC2CO2)C=C1.C1COCCO1.N#CC1(C2=CC=CC=C2)CCNCC1", "output": "N#CC1(C2=CC=CC=C2)CCN(CC(O)CC2=CC=CC=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]2([C:13]#[N:14])[CH2:12][CH2:11][NH:10][CH2:9][CH2:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[O:15]1[CH2:24][CH:16]1[CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1>O1CCOCC1>[OH:15][CH:16]([CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)[CH2:24][N:10]1[CH2:9][CH2:8][C:7]([C:1]2[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=2)([C:13]#[N:14])[CH2:12][CH2:11]1"]}
{"input": "CCCC1=NN(C)C2=C(Cl)N=C(C3=CC=C(C(=O)OC)C=C3)N=C12.CN1CCCC1=O.COC1=CC=C(CN)C=C1Cl", "output": "CCCC1=NN(C)C2=C(NCC3=CC=C(OC)C(Cl)=C3)N=C(C3=CC=C(C(=O)OC)C=C3)N=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:3]2[N:20]([CH3:21])[N:19]=[C:18]([CH2:22][CH2:23][CH3:24])[C:4]=2[N:5]=[C:6]([C:8]2[CH:13]=[CH:12][C:11]([C:14]([O:16][CH3:17])=[O:15])=[CH:10][CH:9]=2)[N:7]=1.[Cl:25][C:26]1[CH:27]=[C:28]([CH:31]=[CH:32][C:33]=1[O:34][CH3:35])[CH2:29][NH2:30]>CN1CCCC1=O>[Cl:25][C:26]1[CH:27]=[C:28]([CH:31]=[CH:32][C:33]=1[O:34][CH3:35])[CH2:29][NH:30][C:2]1[C:3]2[N:20]([CH3:21])[N:19]=[C:18]([CH2:22][CH2:23][CH3:24])[C:4]=2[N:5]=[C:6]([C:8]2[CH:9]=[CH:10][C:11]([C:14]([O:16][CH3:17])=[O:15])=[CH:12][CH:13]=2)[N:7]=1"]}
{"input": "CCOC(=O)CN1C(SCC2=CC=C3C=CC=CC3=N2)=NC(C2=CC=C(OC)C=C2)=C1C1=CC=C(OC)C=C1.[Na+].[OH-]", "output": "COC1=CC=C(C2=C(C3=CC=C(OC)C=C3)N(CC(=O)O)C(SCC3=CC=C4C=CC=CC4=N3)=N2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[N:10]=[C:11]([S:28][CH2:29][C:30]3[CH:39]=[CH:38][C:37]4[C:32](=[CH:33][CH:34]=[CH:35][CH:36]=4)[N:31]=3)[N:12]([CH2:22][C:23]([O:25]CC)=[O:24])[C:13]=2[C:14]2[CH:19]=[CH:18][C:17]([O:20][CH3:21])=[CH:16][CH:15]=2)=[CH:5][CH:4]=1.[OH-].[Na+]>>[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[N:10]=[C:11]([S:28][CH2:29][C:30]3[CH:39]=[CH:38][C:37]4[C:32](=[CH:33][CH:34]=[CH:35][CH:36]=4)[N:31]=3)[N:12]([CH2:22][C:23]([OH:25])=[O:24])[C:13]=2[C:14]2[CH:15]=[CH:16][C:17]([O:20][CH3:21])=[CH:18][CH:19]=2)=[CH:5][CH:4]=1"]}
{"input": "CCC(CC)CO.OC1=CC=CC(Br)=C1", "output": "CCC(CC)COC1=CC=CC(Br)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]([OH:8])[CH:5]=[CH:6][CH:7]=1.[CH2:9]([CH:11]([CH2:14][CH3:15])[CH2:12]O)[CH3:10]>>[Br:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([O:8][CH2:12][CH:11]([CH2:14][CH3:15])[CH2:9][CH3:10])[CH:3]=1"]}
{"input": "CC#N.COC(CNC(=O)N(N=CC1=CC=CC=C1)C1=CC(Cl)=C(C(C#N)C2=CC=C(Cl)C=C2)C(Cl)=C1)OC.Cl", "output": "N#CC(C1=CC=C(Cl)C=C1)C1=C(Cl)C=C(N2N=CCNC2=O)C=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1](=[N:8][N:9]([C:19]1[CH:24]=[C:23]([Cl:25])[C:22]([CH:26]([C:34]#[N:35])[C:27]2[CH:32]=[CH:31][C:30]([Cl:33])=[CH:29][CH:28]=2)=[C:21]([Cl:36])[CH:20]=1)[C:10]([NH:12]CC(OC)OC)=[O:11])[C:2]1C=CC=CC=1.Cl>C(#N)C>[Cl:33][C:30]1[CH:29]=[CH:28][C:27]([CH:26]([C:22]2[C:23]([Cl:25])=[CH:24][C:19]([N:9]3[C:10](=[O:11])[NH:12][CH2:2][CH:1]=[N:8]3)=[CH:20][C:21]=2[Cl:36])[C:34]#[N:35])=[CH:32][CH:31]=1"]}
{"input": "N#CC1=CC=NC(N2N=CC=C2O)=C1.OCC1=CC=C(Cl)C=C1CCC1=CC=C(F)C=C1", "output": "N#CC1=CC=NC(N2N=CC=C2OCC2=CC=C(Cl)C=C2CCC2=CC=C(F)C=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[N:6]([C:7]2[CH:12]=[C:11]([C:13]#[N:14])[CH:10]=[CH:9][N:8]=2)[N:5]=[CH:4][CH:3]=1.[Cl:15][C:16]1[CH:21]=[CH:20][C:19]([CH2:22]O)=[C:18]([CH2:24][CH2:25][C:26]2[CH:31]=[CH:30][C:29]([F:32])=[CH:28][CH:27]=2)[CH:17]=1>>[Cl:15][C:16]1[CH:21]=[CH:20][C:19]([CH2:22][O:1][C:2]2[N:6]([C:7]3[CH:12]=[C:11]([C:13]#[N:14])[CH:10]=[CH:9][N:8]=3)[N:5]=[CH:4][CH:3]=2)=[C:18]([CH2:24][CH2:25][C:26]2[CH:27]=[CH:28][C:29]([F:32])=[CH:30][CH:31]=2)[CH:17]=1"]}
{"input": "C1CCOC1.ClC1=NC=CC=C1Br.NN", "output": "NNC1=NC=CC=C1Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[C:3](Cl)=[N:4][CH:5]=[CH:6][CH:7]=1.[NH2:9][NH2:10]>C1COCC1>[Br:1][C:2]1[C:3]([NH:9][NH2:10])=[N:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "CCO.COC(=O)CSC(=S)C1=CC=CC=C1.NN", "output": "NNC(=S)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["COC(=O)C[S:5][C:6](=S)[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1.[NH2:15][NH2:16]>C(O)C>[C:6]([NH:15][NH2:16])(=[S:5])[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1"]}
{"input": "BrC1=CC=CC(Br)=N1.CCOC(C)=O.CN1CCCC1=O.O=C([O-])O.O=C([O-])[O-].OC1=CC=CC=N1.[K+].[Na+]", "output": "O=C1C=CC=CN1C1=CC=CC(Br)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Br:8])[N:3]=1.[OH:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][N:11]=1.C(=O)([O-])[O-].[K+].[K+].C(=O)([O-])O.[Na+]>C(OCC)(=O)C.CN1CCCC1=O>[Br:8][C:4]1[N:3]=[C:2]([N:11]2[CH:12]=[CH:13][CH:14]=[CH:15][C:10]2=[O:9])[CH:7]=[CH:6][CH:5]=1"]}
{"input": "C1=CC=C(C2CCNCC2)C=C1.CCN(C(C)C)C(C)C.CCO.N#CC1=C(Cl)N=C(NCCO)N=C1NCCO", "output": "N#CC1=C(NCCO)N=C(NCCO)N=C1N1CCC(C2=CC=CC=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:7]([C:8]#[N:9])=[C:6]([NH:10][CH2:11][CH2:12][OH:13])[N:5]=[C:4]([NH:14][CH2:15][CH2:16][OH:17])[N:3]=1.[C:18]1([CH:24]2[CH2:29][CH2:28][NH:27][CH2:26][CH2:25]2)[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1.C(N(C(C)C)C(C)C)C>C(O)C>[OH:17][CH2:16][CH2:15][NH:14][C:4]1[N:5]=[C:6]([NH:10][CH2:11][CH2:12][OH:13])[C:7]([C:8]#[N:9])=[C:2]([N:27]2[CH2:28][CH2:29][CH:24]([C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=3)[CH2:25][CH2:26]2)[N:3]=1"]}
{"input": "CC(=O)O.NC1=CC=CC(CC2=CC=CC=C2)=N1.[Rh]", "output": "N=C1CCCC(CC2=CC=CC=C2)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([CH2:8][C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[N:3]=1>C(O)(=O)C.[Rh]>[NH:1]=[C:2]1[CH2:7][CH2:6][CH2:5][CH:4]([CH2:8][C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[NH:3]1"]}
{"input": "CC1=CC=C(SC2=CC=C(Br)C=C2C=O)C=C1.O=S(=O)(OC1=CC=CC=N1)C(F)(F)F", "output": "CC1=CC=C(SC2=CC=C(C3=CC=CC=N3)C=C2C=O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[CH:4][C:5]([S:10][C:11]2[CH:16]=[CH:15][C:14]([CH3:17])=[CH:13][CH:12]=2)=[C:6]([CH:9]=1)[CH:7]=[O:8].FC(F)(F)S(O[C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][N:25]=1)(=O)=O>>[CH3:17][C:14]1[CH:15]=[CH:16][C:11]([S:10][C:5]2[CH:4]=[CH:3][C:2]([C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][N:25]=3)=[CH:9][C:6]=2[CH:7]=[O:8])=[CH:12][CH:13]=1"]}
{"input": "BrB(Br)Br.CCOC(C)=O.COC1=C(F)C=CC(C(NC2=CC=CC3=NC(C)=CC=C23)C(O)(CCl)C(F)(F)F)=C1F.ClCCl.O=C([O-])O.[Na+]", "output": "CC1=CC=C2C(NC(C3=CC=C(F)C(O)=C3F)C(O)(CCl)C(F)(F)F)=CC=CC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][CH2:2][C:3]([C:28]([F:31])([F:30])[F:29])([OH:27])[CH:4]([NH:15][C:16]1[CH:25]=[CH:24][CH:23]=[C:22]2[C:17]=1[CH:18]=[CH:19][C:20]([CH3:26])=[N:21]2)[C:5]1[CH:10]=[CH:9][C:8]([F:11])=[C:7]([O:12]C)[C:6]=1[F:14].B(Br)(Br)Br.C(=O)(O)[O-].[Na+].C(OCC)(=O)C>ClCCl>[Cl:1][CH2:2][C:3]([C:28]([F:31])([F:30])[F:29])([OH:27])[CH:4]([NH:15][C:16]1[CH:25]=[CH:24][CH:23]=[C:22]2[C:17]=1[CH:18]=[CH:19][C:20]([CH3:26])=[N:21]2)[C:5]1[CH:10]=[CH:9][C:8]([F:11])=[C:7]([OH:12])[C:6]=1[F:14]"]}
{"input": "COC(=O)C1=CC(CCC2CNC3=NC(NC(=O)C(C)(C)C)=NC(O)=C3C2)=CN1[Si](C(C)C)(C(C)C)C(C)C.[Na+].[OH-]", "output": "NC1=NC(O)=C2CC(CCC3=CNC(C(=O)O)=C3)CNC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([NH:7][C:8]1[N:9]=[C:10]([OH:39])[C:11]2[CH2:17][CH:16]([CH2:18][CH2:19][C:20]3[CH:21]=[C:22]([C:35]([O:37]C)=[O:36])[N:23]([Si](C(C)C)(C(C)C)C(C)C)[CH:24]=3)[CH2:15][NH:14][C:12]=2[N:13]=1)(=O)C(C)(C)C>[OH-].[Na+]>[NH2:7][C:8]1[N:9]=[C:10]([OH:39])[C:11]2[CH2:17][CH:16]([CH2:18][CH2:19][C:20]3[CH:21]=[C:22]([C:35]([OH:37])=[O:36])[NH:23][CH:24]=3)[CH2:15][NH:14][C:12]=2[N:13]=1"]}
{"input": "CCOC(=O)N1CCC(C2=CNC3=CC=C(OC)C=C23)CC1.ClCC1=CC=C(Cl)S1", "output": "CCOC(=O)N1CCC(C2=CN(CC3=CC=C(Cl)S3)C3=CC=C(OC)C=C23)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]([N:6]1[CH2:11][CH2:10][CH:9]([C:12]2[C:20]3[C:15](=[CH:16][CH:17]=[C:18]([O:21][CH3:22])[CH:19]=3)[NH:14][CH:13]=2)[CH2:8][CH2:7]1)=[O:5])[CH3:2].[Cl:23][C:24]1[S:25][C:26]([CH2:29]Cl)=[CH:27][CH:28]=1>>[CH2:1]([O:3][C:4]([N:6]1[CH2:11][CH2:10][CH:9]([C:12]2[C:20]3[C:15](=[CH:16][CH:17]=[C:18]([O:21][CH3:22])[CH:19]=3)[N:14]([CH2:29][C:26]3[S:25][C:24]([Cl:23])=[CH:28][CH:27]=3)[CH:13]=2)[CH2:8][CH2:7]1)=[O:5])[CH3:2]"]}
{"input": "C1=CC=C([As](C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CCCC[Sn](CCCC)(CCCC)C1=CC2=NC=NC(Cl)=C2S1.CN(C)C=O.IC1=CN(CCN2CCCC2)N=C1.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.[Cu]I.[Pd]", "output": "ClC1=NC=NC2=C1SC(C1=CN(CCN3CCCC3)N=C1)=C2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:3]2[S:10][C:9]([Sn](CCCC)(CCCC)CCCC)=[CH:8][C:4]=2[N:5]=[CH:6][N:7]=1.I[C:25]1[CH:26]=[N:27][N:28]([CH2:30][CH2:31][N:32]2[CH2:36][CH2:35][CH2:34][CH2:33]2)[CH:29]=1.[As](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>CN(C=O)C.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd].[Cu]I>[Cl:1][C:2]1[C:3]2[S:10][C:9]([C:25]3[CH:26]=[N:27][N:28]([CH2:30][CH2:31][N:32]4[CH2:36][CH2:35][CH2:34][CH2:33]4)[CH:29]=3)=[CH:8][C:4]=2[N:5]=[CH:6][N:7]=1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)[C-]2C=CC=C2)C=C1.C1CCOC1.C=CCN([C@@H](C)C(F)(F)F)S(=O)(=O)C1=CC=C(C2=C(C#N)C3=CC=C(C4CC4)C=C3N2C2=NC=CC=N2)N=C1.CC(=O)O[BH-](OC(C)=O)OC(C)=O.ClCCl.Cl[Pd]Cl.[Fe+2].[Na+]", "output": "C[C@H](NS(=O)(=O)C1=CC=C(C2=C(C#N)C3=CC=C(C4CC4)C=C3N2C2=NC=CC=N2)N=C1)C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([N:4]([C@@H:34]([CH3:39])[C:35]([F:38])([F:37])[F:36])[S:5]([C:8]1[CH:9]=[N:10][C:11]([C:14]2[N:15]([C:28]3[N:33]=[CH:32][CH:31]=[CH:30][N:29]=3)[C:16]3[C:21]([C:22]=2[C:23]#[N:24])=[CH:20][CH:19]=[C:18]([CH:25]2[CH2:27][CH2:26]2)[CH:17]=3)=[CH:12][CH:13]=1)(=[O:7])=[O:6])C=C.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+].C(Cl)Cl>C1COCC1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2]>[C:23]([C:22]1[C:21]2[C:16](=[CH:17][C:18]([CH:25]3[CH2:26][CH2:27]3)=[CH:19][CH:20]=2)[N:15]([C:28]2[N:29]=[CH:30][CH:31]=[CH:32][N:33]=2)[C:14]=1[C:11]1[N:10]=[CH:9][C:8]([S:5]([NH:4][C@@H:34]([CH3:39])[C:35]([F:38])([F:37])[F:36])(=[O:7])=[O:6])=[CH:13][CH:12]=1)#[N:24]"]}
{"input": "CCO.COC(=O)[C@@H]1[C@@H](C2=CC=C(OCCOC3=C(Cl)C=C(C)C=C3Cl)N=C2)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C.[Na+].[OH-]", "output": "CC1=CC(Cl)=C(OCCOC2=CC=C([C@H]3C[C@@H]4CC[C@H]([C@@H]3C(=O)O)N4C(=O)OC(C)(C)C)C=N2)C(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH-].[Na+].C[O:4][C:5]([C@@H:7]1[C@@H:13]([C:14]2[CH:15]=[N:16][C:17]([O:20][CH2:21][CH2:22][O:23][C:24]3[C:29]([Cl:30])=[CH:28][C:27]([CH3:31])=[CH:26][C:25]=3[Cl:32])=[CH:18][CH:19]=2)[CH2:12][C@H:11]2[N:33]([C:34]([O:36][C:37]([CH3:40])([CH3:39])[CH3:38])=[O:35])[C@@H:8]1[CH2:9][CH2:10]2)=[O:6]>CCO>[C:37]([O:36][C:34]([N:33]1[C@H:11]2[CH2:10][CH2:9][C@@H:8]1[C@H:7]([C:5]([OH:6])=[O:4])[C@@H:13]([C:14]1[CH:15]=[N:16][C:17]([O:20][CH2:21][CH2:22][O:23][C:24]3[C:29]([Cl:30])=[CH:28][C:27]([CH3:31])=[CH:26][C:25]=3[Cl:32])=[CH:18][CH:19]=1)[CH2:12]2)=[O:35])([CH3:40])([CH3:38])[CH3:39]"]}
{"input": "CC1=C(C)SC(N=C(C2=CC(F)=CC(C(F)(F)F)=C2)C2=CC=C(Cl)C=N2)=N1.CO.C[Si](C)(C)C#N.[Cl-].[Zn+2]", "output": "CC1=C(C)SC(NC(C#N)(C2=CC(F)=CC(C(F)(F)F)=C2)C2=CC=C(Cl)C=N2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]([C:17]2[CH:22]=[C:21]([C:23]([F:26])([F:25])[F:24])[CH:20]=[C:19]([F:27])[CH:18]=2)=[N:9][C:10]2[S:11][C:12]([CH3:16])=[C:13]([CH3:15])[N:14]=2)=[N:6][CH:7]=1.[Si]([C:32]#[N:33])(C)(C)C>CO.[Cl-].[Cl-].[Zn+2]>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]([NH:9][C:10]2[S:11][C:12]([CH3:16])=[C:13]([CH3:15])[N:14]=2)([C:17]2[CH:22]=[C:21]([C:23]([F:25])([F:24])[F:26])[CH:20]=[C:19]([F:27])[CH:18]=2)[C:32]#[N:33])=[N:6][CH:7]=1"]}
{"input": "CC(C)C1=CNC=N1.ClCCCl.ClCCl.O=C([O-])O.O=C1C=C2C3=NC=CC(C4=CC=C(F)N=C4)=C3CCN2C(=O)CN1.[Na+]", "output": "CC(C)C1=CN(C2=NCC(=O)N3CCC4=C(C5=CC=C(F)N=C5)C=CN=C4C3=C2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[N:7]=[CH:6][C:5]([C:8]2[C:17]3[CH2:16][CH2:15][N:14]4[C:18](=[O:24])[CH2:19][NH:20][C:21](=O)[CH:22]=[C:13]4[C:12]=3[N:11]=[CH:10][CH:9]=2)=[CH:4][CH:3]=1.ClCCCl.[CH:29]([C:32]1[N:33]=[CH:34][NH:35][CH:36]=1)([CH3:31])[CH3:30].C([O-])(O)=O.[Na+]>C(Cl)Cl>[F:1][C:2]1[N:7]=[CH:6][C:5]([C:8]2[C:17]3[CH2:16][CH2:15][N:14]4[C:18](=[O:24])[CH2:19][N:20]=[C:21]([N:35]5[CH:36]=[C:32]([CH:29]([CH3:31])[CH3:30])[N:33]=[CH:34]5)[CH:22]=[C:13]4[C:12]=3[N:11]=[CH:10][CH:9]=2)=[CH:4][CH:3]=1"]}
{"input": "C=CCC(=O)CC(=O)OCC.CCO.CC[O-].[N-]=[N+]=NC1=CC=C(C(=O)NCC(F)(F)F)C=C1.[Na+]", "output": "C/C=C/C1=C(C(=O)O)N=NN1C1=CC=C(C(=O)NCC(F)(F)F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]([C:4]1[CH:17]=[CH:16][C:7]([C:8]([NH:10][CH2:11][C:12]([F:15])([F:14])[F:13])=[O:9])=[CH:6][CH:5]=1)=[N+:2]=[N-:3].O=[C:19]([CH2:26][CH:27]=[CH2:28])[CH2:20][C:21]([O:23]CC)=[O:22].[O-]CC.[Na+]>C(O)C>[CH:26](/[C:19]1[N:1]([C:4]2[CH:5]=[CH:6][C:7]([C:8]([NH:10][CH2:11][C:12]([F:14])([F:13])[F:15])=[O:9])=[CH:16][CH:17]=2)[N:2]=[N:3][C:20]=1[C:21]([OH:23])=[O:22])=[CH:27]\\[CH3:28]"]}
{"input": "CCOC(=O)[C@@H](OC(C)(C)C)C1=C(C)C=C2N=C(C3=CC=C4C(=C3)C(N)=NN4C)SC2=C1C1=CC=C(Cl)C=C1.CCOC(=O)[C@@H](OC(C)(C)C)C1=C(C)C=C2N=C(C3=CC=C4C(Br)=NN(C)C4=C3)SC2=C1C1=CC=C(Cl)C=C1", "output": "CCOC(=O)[C@@H](OC(C)(C)C)C1=C(C)C=C2N=C(C3=CC=C4C(=C3)C(Br)=NN4C)SC2=C1C1=CC=C(Cl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1]C1C2C(=CC(C3SC4C(C5C=CC(Cl)=CC=5)=C([C@H](OC(C)(C)C)C(OCC)=O)C(C)=CC=4N=3)=CC=2)N(C)N=1.N[C:41]1[C:49]2[C:44](=[CH:45][CH:46]=[C:47]([C:50]3[S:51][C:52]4[C:58]([C:59]5[CH:64]=[CH:63][C:62]([Cl:65])=[CH:61][CH:60]=5)=[C:57]([C@H:66]([O:72][C:73]([CH3:76])([CH3:75])[CH3:74])[C:67]([O:69][CH2:70][CH3:71])=[O:68])[C:56]([CH3:77])=[CH:55][C:53]=4[N:54]=3)[CH:48]=2)[N:43]([CH3:78])[N:42]=1>>[Br:1][C:41]1[C:49]2[C:44](=[CH:45][CH:46]=[C:47]([C:50]3[S:51][C:52]4[C:58]([C:59]5[CH:64]=[CH:63][C:62]([Cl:65])=[CH:61][CH:60]=5)=[C:57]([C@H:66]([O:72][C:73]([CH3:76])([CH3:75])[CH3:74])[C:67]([O:69][CH2:70][CH3:71])=[O:68])[C:56]([CH3:77])=[CH:55][C:53]=4[N:54]=3)[CH:48]=2)[N:43]([CH3:78])[N:42]=1"]}
{"input": "CC(C)NCC(=O)C1=CC(Cl)=C(N)C(C(F)(F)F)=C1.Cl.[BH4-].[Na+]", "output": "CC(C)NCC(O)C1=CC(Cl)=C(N)C(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.Cl.[NH2:3][C:4]1[C:9]([C:10]([F:13])([F:12])[F:11])=[CH:8][C:7]([C:14](=[O:20])[CH2:15][NH:16][CH:17]([CH3:19])[CH3:18])=[CH:6][C:5]=1[Cl:21].[BH4-].[Na+]>>[NH2:3][C:4]1[C:9]([C:10]([F:11])([F:12])[F:13])=[CH:8][C:7]([CH:14]([OH:20])[CH2:15][NH:16][CH:17]([CH3:18])[CH3:19])=[CH:6][C:5]=1[Cl:21]"]}
{"input": "CC1=C(C2=CN3C=CC(C(=O)O)=CC3=N2)C(C2=CC=CC=C2)=NO1.NCCN1CCOCC1", "output": "CC1=C(C2=CN3C=CC(C(=O)NCCN4CCOCC4)=CC3=N2)C(C2=CC=CC=C2)=NO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[O:6][N:5]=[C:4]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)[C:3]=1[C:13]1[N:14]=[C:15]2[CH:20]=[C:19]([C:21](O)=[O:22])[CH:18]=[CH:17][N:16]2[CH:24]=1.[NH2:25][CH2:26][CH2:27][N:28]1[CH2:33][CH2:32][O:31][CH2:30][CH2:29]1>>[N:28]1([CH2:27][CH2:26][NH:25][C:21]([C:19]2[CH:18]=[CH:17][N:16]3[CH:24]=[C:13]([C:3]4[C:4]([C:7]5[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=5)=[N:5][O:6][C:2]=4[CH3:1])[N:14]=[C:15]3[CH:20]=2)=[O:22])[CH2:33][CH2:32][O:31][CH2:30][CH2:29]1"]}
{"input": "CC(C)(C)OC(=O)N1CC2C[C@@]2(COCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@@H]1C1=CC=CC=C1.ClCCl.O=C(O)C(F)(F)F.O=C([O-])O.[Na+].[OH-]", "output": "FC(F)(F)C1=CC(COC[C@@]23CC2CN[C@H]3C2=CC=CC=C2)=CC(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([N:8]1[CH2:13][CH:12]2[C@@:10]([CH2:14][O:15][CH2:16][C:17]3[CH:22]=[C:21]([C:23]([F:26])([F:25])[F:24])[CH:20]=[C:19]([C:27]([F:30])([F:29])[F:28])[CH:18]=3)([CH2:11]2)[C@@H:9]1[C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1)=O)(C)(C)C.FC(F)(F)C(O)=O.[OH-].[Na+].C(=O)(O)[O-].[Na+]>C(Cl)Cl>[F:29][C:27]([F:28])([F:30])[C:19]1[CH:18]=[C:17]([CH:22]=[C:21]([C:23]([F:26])([F:25])[F:24])[CH:20]=1)[CH2:16][O:15][CH2:14][C@@:10]12[CH2:11][CH:12]1[CH2:13][NH:8][C@H:9]2[C:31]1[CH:32]=[CH:33][CH:34]=[CH:35][CH:36]=1"]}
{"input": "CC(C)(C)OC(=O)N[C@@H](COCC1=CC=CC=C1)C(=O)O.CC(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(N)=O.O=C(O)C(F)(F)F", "output": "CC(C)OC(=O)CC[C@@H](NC(=O)[C@H](COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(N)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O[C:6]([NH:8][C@@H:9]([C:18](=[O:20])[NH2:19])[CH2:10][CH2:11][C:12]([O:14][CH:15]([CH3:17])[CH3:16])=[O:13])=[O:7])(C)(C)C.FC(F)(F)C(O)=O.[C:28]([O:32][C:33]([NH:35][C@H:36](C(O)=O)[CH2:37][O:38][CH2:39][C:40]1[CH:45]=[CH:44][CH:43]=[CH:42][CH:41]=1)=[O:34])([CH3:31])([CH3:30])[CH3:29]>>[C:28]([O:32][C:33]([NH:35][C@H:36]([C:6]([NH:8][C@@H:9]([C:18](=[O:20])[NH2:19])[CH2:10][CH2:11][C:12]([O:14][CH:15]([CH3:16])[CH3:17])=[O:13])=[O:7])[CH2:37][O:38][CH2:39][C:40]1[CH:41]=[CH:42][CH:43]=[CH:44][CH:45]=1)=[O:34])([CH3:31])([CH3:29])[CH3:30]"]}
{"input": "C1COCCO1.CN1C(C2=CC=NC(/C=C/C3=CC=CC(Cl)=C3)=N2)=CC2=C1CCN(C(=O)OC(C)(C)C)C2=O.Cl", "output": "CN1C(C2=CC=NC(/C=C/C3=CC=CC(Cl)=C3)=N2)=CC2=C1CCNC2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([N:8]1[CH2:13][CH2:12][C:11]2[N:14]([CH3:32])[C:15]([C:17]3[CH:22]=[CH:21][N:20]=[C:19](/[CH:23]=[CH:24]/[C:25]4[CH:30]=[CH:29][CH:28]=[C:27]([Cl:31])[CH:26]=4)[N:18]=3)=[CH:16][C:10]=2[C:9]1=[O:33])=O)(C)(C)C>Cl.O1CCOCC1>[Cl:31][C:27]1[CH:26]=[C:25](/[CH:24]=[CH:23]/[C:19]2[N:18]=[C:17]([C:15]3[N:14]([CH3:32])[C:11]4[CH2:12][CH2:13][NH:8][C:9](=[O:33])[C:10]=4[CH:16]=3)[CH:22]=[CH:21][N:20]=2)[CH:30]=[CH:29][CH:28]=1"]}
{"input": "C1CCOC1.CCOC(=O)C1=CC=C([N+](=O)[O-])C(CBr)=C1.O=CC1=CC=CN1.[H-].[Na+]", "output": "CCOC(=O)C1=CC=C([N+](=O)[O-])C(CN2C=CC=C2C=O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[NH:3]1[CH:7]=[CH:6][CH:5]=[C:4]1[CH:8]=[O:9].[N+:10]([C:13]1[CH:23]=[CH:22][C:16]([C:17]([O:19][CH2:20][CH3:21])=[O:18])=[CH:15][C:14]=1[CH2:24]Br)([O-:12])=[O:11]>O1CCCC1>[N+:10]([C:13]1[CH:23]=[CH:22][C:16]([C:17]([O:19][CH2:20][CH3:21])=[O:18])=[CH:15][C:14]=1[CH2:24][N:3]1[CH:7]=[CH:6][CH:5]=[C:4]1[CH:8]=[O:9])([O-:12])=[O:11]"]}
{"input": "CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.COC1=CC=C(CN(C(=O)OC(C)(C)C)C2=CC=C(N)C(CN)=N2)C(OC)=C1.ClCCCl.O=C([O-])O.O=CC1=CSC=N1.[Na+]", "output": "COC1=CC=C(CN(C(=O)OC(C)(C)C)C2=CC=C(N)C(CNCC3=CSC=N3)=N2)C(OC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:28])[N:7]([C:19]1[CH:24]=[CH:23][C:22]([NH2:25])=[C:21]([CH2:26][NH2:27])[N:20]=1)[CH2:8][C:9]1[CH:14]=[CH:13][C:12]([O:15][CH3:16])=[CH:11][C:10]=1[O:17][CH3:18])([CH3:4])([CH3:3])[CH3:2].[S:29]1[CH:33]=[C:32]([CH:34]=O)[N:31]=[CH:30]1.C(O)(=O)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C([O-])(O)=O.[Na+]>ClCCCl>[C:1]([O:5][C:6](=[O:28])[N:7]([C:19]1[CH:24]=[CH:23][C:22]([NH2:25])=[C:21]([CH2:26][NH:27][CH2:34][C:32]2[N:31]=[CH:30][S:29][CH:33]=2)[N:20]=1)[CH2:8][C:9]1[CH:14]=[CH:13][C:12]([O:15][CH3:16])=[CH:11][C:10]=1[O:17][CH3:18])([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "CN(C)C=O.CN1C2=C(CCCC2)C2=CC(C3=CC=C(OCC#N)C=C3)=CC=C21.[Cl-].[N-]=[N+]=[N-].[NH4+].[Na+]", "output": "CN1C2=C(CCCC2)C2=CC(C3=CC=C(OCC4=NN=NN4)C=C3)=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[C:14]2[CH:13]=[CH:12][C:11]([C:15]3[CH:24]=[CH:23][C:18]([O:19][CH2:20][C:21]#[N:22])=[CH:17][CH:16]=3)=[CH:10][C:9]=2[C:8]2[CH2:7][CH2:6][CH2:5][CH2:4][C:3]1=2.[N-:25]=[N+:26]=[N-:27].[Na+].[NH4+].[Cl-]>CN(C=O)C>[CH3:1][N:2]1[C:3]2[CH2:4][CH2:5][CH2:6][CH2:7][C:8]=2[C:9]2[C:14]1=[CH:13][CH:12]=[C:11]([C:15]1[CH:16]=[CH:17][C:18]([O:19][CH2:20][C:21]3[NH:27][N:26]=[N:25][N:22]=3)=[CH:23][CH:24]=1)[CH:10]=2"]}
{"input": "CC1=CC(C(C)(C)C)=CC(O)=C1CNC(=O)CCl.CCO.Cl", "output": "CC1=CC(C(C)(C)C)=CC(O)=C1CN", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[CH:16]=[C:15]([CH3:17])[C:8]([CH2:9][NH:10]C(=O)CCl)=[C:7]([OH:18])[CH:6]=1)([CH3:4])([CH3:3])[CH3:2].Cl>C(O)C>[NH2:10][CH2:9][C:8]1[C:15]([CH3:17])=[CH:16][C:5]([C:1]([CH3:3])([CH3:2])[CH3:4])=[CH:6][C:7]=1[OH:18]"]}
{"input": "ClC1=CC=C(N2C=NC3=CC=C(Br)C=C32)C=C1.OB(O)C1=CC=NN1C1=CC=C(Cl)C=C1", "output": "ClC1=CC=C(N2N=CC=C2C2=CC=C3N=CN(C4=CC=C(Cl)C=C4)C3=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[CH:4][C:5]2[N:9]=[CH:8][N:7]([C:10]3[CH:15]=[CH:14][C:13]([Cl:16])=[CH:12][CH:11]=3)[C:6]=2[CH:17]=1.[Cl:18][C:19]1[CH:24]=[CH:23][C:22]([N:25]2[C:29](B(O)O)=[CH:28][CH:27]=[N:26]2)=[CH:21][CH:20]=1>>[Cl:16][C:13]1[CH:14]=[CH:15][C:10]([N:7]2[C:6]3[CH:17]=[C:2]([C:29]4[N:25]([C:22]5[CH:23]=[CH:24][C:19]([Cl:18])=[CH:20][CH:21]=5)[N:26]=[CH:27][CH:28]=4)[CH:3]=[CH:4][C:5]=3[N:9]=[CH:8]2)=[CH:11][CH:12]=1"]}
{"input": "C1=CNC=N1.CC#N.O=C(CBr)C1=NC=CS1", "output": "O=C(CN1C=CN=C1)C1=NC=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][C:3]([C:5]1[S:6][CH:7]=[CH:8][N:9]=1)=[O:4].[NH:10]1[CH:14]=[CH:13][N:12]=[CH:11]1>CC#N>[N:10]1([CH2:2][C:3]([C:5]2[S:6][CH:7]=[CH:8][N:9]=2)=[O:4])[CH:14]=[CH:13][N:12]=[CH:11]1", "Br[CH2:2][C:3]([C:5]1[S:6][CH:7]=[CH:8][N:9]=1)=[O:4].[NH:10]1[CH:14]=[CH:13][N:12]=[CH:11]1>C(#N)C>[N:10]1([CH2:2][C:3]([C:5]2[S:6][CH:7]=[CH:8][N:9]=2)=[O:4])[CH:14]=[CH:13][N:12]=[CH:11]1"]}
{"input": "CC1=CC=C2C=CC=CC2=N1.N.O.O=C=O.O=S(=O)(O)O.O=[N+]([O-])O.O=[N+]([O-])[O-].[K+].[Na+].[OH-]", "output": "CC1=CC=C2C([N+](=O)[O-])=CC=CC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:11]=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[N:3]=1.[N+:12]([O-])([OH:14])=[O:13].C(=O)=O.[N+]([O-])([O-])=O.[N+]([O-])([O-])=O.[K+].[OH-].[Na+].O.N>S(=O)(=O)(O)O>[CH3:1][C:2]1[CH:11]=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][C:8]=2[N+:12]([O-:14])=[O:13])[N:3]=1"]}
{"input": "CC(=O)O.COC(=O)COC1=NC(Cl)=CC=C1OC1=CC(N2C(=O)C=C(C(F)(F)F)N(C)C2=O)=C(F)C=C1[N+](=O)[O-].O.[Fe]", "output": "COC(=O)COC1=NC(Cl)=CC=C1OC1=CC(N2C(=O)C=C(C(F)(F)F)N(C)C2=O)=C(F)C=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O.[F:2][C:3]1[C:22]([N:23]2[C:28](=[O:29])[CH:27]=[C:26]([C:30]([F:33])([F:32])[F:31])[N:25]([CH3:34])[C:24]2=[O:35])=[CH:21][C:6]([O:7][C:8]2[C:9]([O:15][CH2:16][C:17]([O:19][CH3:20])=[O:18])=[N:10][C:11]([Cl:14])=[CH:12][CH:13]=2)=[C:5]([N+:36]([O-])=O)[CH:4]=1>C(O)(=O)C.[Fe]>[NH2:36][C:5]1[CH:4]=[C:3]([F:2])[C:22]([N:23]2[C:28](=[O:29])[CH:27]=[C:26]([C:30]([F:31])([F:33])[F:32])[N:25]([CH3:34])[C:24]2=[O:35])=[CH:21][C:6]=1[O:7][C:8]1[C:9]([O:15][CH2:16][C:17]([O:19][CH3:20])=[O:18])=[N:10][C:11]([Cl:14])=[CH:12][CH:13]=1"]}
{"input": "C1=CC=CC=C1.CNC(N)=O.COC1=CC=C(CC(N)=O)C=C1OC", "output": "CNC(=O)N1C=CC(C)(C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][NH:2][C:3]([NH2:5])=[O:4].COC1[CH:9]=[C:10]([CH2:16][C:17](N)=O)[CH:11]=[CH:12]C=1OC.[CH:20]1C=CC=CC=1>>[CH3:1][NH:2][C:3]([N:5]1[CH:12]=[CH:11][C:10]([CH3:9])([CH3:20])[CH:16]=[CH:17]1)=[O:4]"]}
{"input": "CC(C)(C)O.CC(C)C1=C2C(=NC(CC3=CC=C(N)C=C3)=NC2=O)N(C2=C(Cl)C=C(Cl)C=C2Cl)N1.CCN(CC)CC.Cl.ClCCl.O=C=NS(=O)(=O)Cl", "output": "CC(C)C1=C2C(=NC(CC3=CC=C(NS(=O)(=O)NC(=O)OC(C)(C)C)C=C3)=NC2=O)N(C2=C(Cl)C=C(Cl)C=C2Cl)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[S:2]([N:5]=[C:6]=[O:7])(=[O:4])=[O:3].[Cl:8][C:9]1[CH:14]=[C:13]([Cl:15])[CH:12]=[C:11]([Cl:16])[C:10]=1[N:17]1[C:21]2=[N:22][C:23]([CH2:27][C:28]3[CH:33]=[CH:32][C:31]([NH2:34])=[CH:30][CH:29]=3)=[N:24][C:25](=[O:26])[C:20]2=[C:19]([CH:35]([CH3:37])[CH3:36])[NH:18]1.CCN(CC)CC.Cl.[CH3:46][C:47]([OH:50])([CH3:49])[CH3:48]>C(Cl)Cl>[Cl:8][C:9]1[CH:14]=[C:13]([Cl:15])[CH:12]=[C:11]([Cl:16])[C:10]=1[N:17]1[C:21]2=[N:22][C:23]([CH2:27][C:28]3[CH:33]=[CH:32][C:31]([NH:34][S:2]([NH:5][C:6]([O:50][C:47]([CH3:49])([CH3:48])[CH3:46])=[O:7])(=[O:4])=[O:3])=[CH:30][CH:29]=3)=[N:24][C:25](=[O:26])[C:20]2=[C:19]([CH:35]([CH3:37])[CH3:36])[NH:18]1"]}
{"input": "C1CCOC1.COC(=O)C1=CC=CC=C1NC(=O)N[C@H]1COC(C)(C)O[C@H]1C1=CC=CC=C1.[Li+].[OH-]", "output": "CC1(C)OC[C@H](NC(=O)NC2=CC=CC=C2C(=O)O)[C@H](C2=CC=CC=C2)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3](=[O:28])[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[NH:10][C:11]([NH:13][C@H:14]1[CH2:19][O:18][C:17]([CH3:21])([CH3:20])[O:16][C@H:15]1[C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)=[O:12].[OH-].[Li+]>C1COCC1>[CH3:20][C:17]1([CH3:21])[O:16][C@@H:15]([C:22]2[CH:23]=[CH:24][CH:25]=[CH:26][CH:27]=2)[C@@H:14]([NH:13][C:11](=[O:12])[NH:10][C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[C:3]([OH:28])=[O:2])[CH2:19][O:18]1"]}
{"input": "CCOC(C)=O.COC1CC(C2(OC)CC2)N(C(=O)OCC2=CC=CC=C2)C1.[H][H].[Pd]", "output": "COC1CNC(C2(OC)CC2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][CH:3]1[CH2:7][N:6](C(OCC2C=CC=CC=2)=O)[CH:5]([C:18]2([O:21][CH3:22])[CH2:20][CH2:19]2)[CH2:4]1.[H][H]>C(OCC)(=O)C.[Pd]>[CH3:1][O:2][CH:3]1[CH2:7][NH:6][CH:5]([C:18]2([O:21][CH3:22])[CH2:20][CH2:19]2)[CH2:4]1"]}
{"input": "CC#N.COC[C@H](C)OC1=CC(O)=CC(C(=O)NC2=NN(C)C=C2)=C1.O=C(C1=CC=C(Cl)N=C1)N1CCC1.O=C([O-])[O-].[K+]", "output": "COC[C@H](C)OC1=CC(OC2=CC=C(C(=O)N3CCC3)C=N2)=CC(C(=O)NC2=NN(C)C=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(=O)([O-])[O-].[K+].[K+].[OH:7][C:8]1[CH:9]=[C:10]([CH:20]=[C:21]([O:23][C@@H:24]([CH3:28])[CH2:25][O:26][CH3:27])[CH:22]=1)[C:11]([NH:13][C:14]1[CH:18]=[CH:17][N:16]([CH3:19])[N:15]=1)=[O:12].[N:29]1([C:33]([C:35]2[CH:36]=[CH:37][C:38](Cl)=[N:39][CH:40]=2)=[O:34])[CH2:32][CH2:31][CH2:30]1>C(#N)C>[N:29]1([C:33]([C:35]2[CH:36]=[CH:37][C:38]([O:7][C:8]3[CH:9]=[C:10]([CH:20]=[C:21]([O:23][C@@H:24]([CH3:28])[CH2:25][O:26][CH3:27])[CH:22]=3)[C:11]([NH:13][C:14]3[CH:18]=[CH:17][N:16]([CH3:19])[N:15]=3)=[O:12])=[N:39][CH:40]=2)=[O:34])[CH2:32][CH2:31][CH2:30]1"]}
{"input": "CCN(CC)CC.COC(=O)CC1=CC=CC(OC2=CC=C(Br)C=C2CNCC2=CC=CC=C2)=C1.COC(=O)Cl.ClCCl", "output": "COC(=O)CC1=CC=CC(OC2=CC=C(Br)C=C2CN(CC2=CC=CC=C2)C(=O)OC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:28])[CH2:4][C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([O:11][C:12]2[CH:17]=[CH:16][C:15]([Br:18])=[CH:14][C:13]=2[CH2:19][NH:20][CH2:21][C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)[CH:6]=1.Cl[C:30]([O:32][CH3:33])=[O:31].C(N(CC)CC)C>C(Cl)Cl>[CH3:1][O:2][C:3](=[O:28])[CH2:4][C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([O:11][C:12]2[CH:17]=[CH:16][C:15]([Br:18])=[CH:14][C:13]=2[CH2:19][N:20]([CH2:21][C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)[C:30]([O:32][CH3:33])=[O:31])[CH:6]=1"]}
{"input": "CC1=CC=C(S(=O)(=O)O)C=C1.CC1=CC=CC=C1.N#CCC#N.NCC1=CC=CO1.O.O=C(C1=CC=CO1)C(O)C1=CC=CO1", "output": "N#CC1=C(N)N(CC2=CC=CO2)C(C2=CC=CO2)=C1C1=CC=CO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1[CH:5]=[C:4]([CH:6](O)[C:7]([C:9]2[O:13][CH:12]=[CH:11][CH:10]=2)=O)[O:3][CH:2]=1.[CH2:15]([NH2:21])[C:16]1[O:20][CH:19]=[CH:18][CH:17]=1.C1(C)C=CC(S(O)(=O)=O)=CC=1.[C:33](#[N:37])[CH2:34][C:35]#[N:36]>C1(C)C=CC=CC=1.O>[NH2:37][C:33]1[N:21]([CH2:15][C:16]2[O:20][CH:19]=[CH:18][CH:17]=2)[C:7]([C:9]2[O:13][CH:12]=[CH:11][CH:10]=2)=[C:6]([C:4]2[O:3][CH:2]=[CH:1][CH:5]=2)[C:34]=1[C:35]#[N:36]"]}
{"input": "CC1=CC=C([C@H](C)N)C=C1.CCOC(C)=O.CN1CCOCC1.C[C@H]1C(=O)OC(=O)N1C(=O)C1=CC=CC=C1.Cl", "output": "CC1=CC=C([C@H](C)NC(=O)[C@H](C)NC(=O)C2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([N:9]1[C@@H:13]([CH3:14])[C:12](=[O:15])OC1=O)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:17]1([CH3:26])[CH:22]=[CH:21][C:20]([C@@H:23]([NH2:25])[CH3:24])=[CH:19][CH:18]=1.CN1CCOCC1.Cl>C(OCC)(=O)C>[C:17]1([CH3:26])[CH:22]=[CH:21][C:20]([C@@H:23]([NH:25][C:12](=[O:15])[C@H:13]([CH3:14])[NH:9][C:1](=[O:8])[C:2]2[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=2)[CH3:24])=[CH:19][CH:18]=1"]}
{"input": "CCO.Cl.O=C(O)C1=CC=C2NC=C(CCCCN3CC=C(C4=CC=CC=C4)CC3)C2=C1", "output": "CCOC(=O)C1=CC=C2NC=C(CCCCN3CC=C(C4=CC=CC=C4)CC3)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[C:2]1([C:8]2[CH2:9][CH2:10][N:11]([CH2:14][CH2:15][CH2:16][CH2:17][C:18]3[C:26]4[C:21](=[CH:22][CH:23]=[C:24]([C:27]([OH:29])=[O:28])[CH:25]=4)[NH:20][CH:19]=3)[CH2:12][CH:13]=2)[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH2:30](O)[CH3:31]>>[C:2]1([C:8]2[CH2:13][CH2:12][N:11]([CH2:14][CH2:15][CH2:16][CH2:17][C:18]3[C:26]4[C:21](=[CH:22][CH:23]=[C:24]([C:27]([O:29][CH2:30][CH3:31])=[O:28])[CH:25]=4)[NH:20][CH:19]=3)[CH2:10][CH:9]=2)[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "CC(C)=O.COCCOC1=CC=C(C2=CC=CC=C2C=O)C=C1.O.O=S(=O)(O)O.O=[Cr](=O)=O.[Cr+6].[O-2]", "output": "COCCOC1=CC=C(C2=CC=CC=C2C(=O)O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][CH2:3][CH2:4][O:5][C:6]1[CH:11]=[CH:10][C:9]([C:12]2[C:13]([CH:18]=[O:19])=[CH:14][CH:15]=[CH:16][CH:17]=2)=[CH:8][CH:7]=1.CC(C)=[O:22].OS(O)(=O)=O.O=[Cr](=O)=O.S(=O)(=O)(O)O>CC(C)=O.O.[O-2].[O-2].[O-2].[Cr+6]>[CH3:1][O:2][CH2:3][CH2:4][O:5][C:6]1[CH:11]=[CH:10][C:9]([C:12]2[C:13]([C:18]([OH:22])=[O:19])=[CH:14][CH:15]=[CH:16][CH:17]=2)=[CH:8][CH:7]=1"]}
{"input": "CC1=CC(C)=C(S(=O)(=O)NO)C(C)=C1.NC1=CC(C(=O)C2=CC=C(F)C=C2)=CC(N)=N1.O=CC1=NC=CS1", "output": "NC1=CC(C(=O)C2=CC=C(F)C=C2)=CC2=NC(C3=NC=CS3)=NN12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[C:6]([C:8]([C:10]2[CH:15]=[CH:14][C:13]([F:16])=[CH:12][CH:11]=2)=[O:9])[CH:5]=[C:4]([NH2:17])[N:3]=1.C1(C)C=C(C)C=C(C)C=1S([NH:29]O)(=O)=O.[S:32]1[CH:36]=[CH:35][N:34]=[C:33]1[CH:37]=O>>[NH2:17][C:4]1[N:3]2[N:29]=[C:37]([C:33]3[S:32][CH:36]=[CH:35][N:34]=3)[N:1]=[C:2]2[CH:7]=[C:6]([C:8]([C:10]2[CH:15]=[CH:14][C:13]([F:16])=[CH:12][CH:11]=2)=[O:9])[CH:5]=1"]}
{"input": "C1=C(C2=CNC3=CC=CC=C23)CCNC1.CC(C)=O.O.O=C([O-])[O-].O=C1N(CCCCl)N=C2C=CC=CN12.[I-].[K+]", "output": "O=C1N(CCCN2CC=C(C3=CNC4=CC=CC=C34)CC2)N=C2C=CC=CN12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[CH2:2][CH2:3][CH2:4][N:5]1[C:13](=[O:14])[N:8]2[CH:9]=[CH:10][CH:11]=[CH:12][C:7]2=[N:6]1.[NH:15]1[CH2:20][CH:19]=[C:18]([C:21]2[C:29]3[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=3)[NH:23][CH:22]=2)[CH2:17][CH2:16]1.[I-].[K+].C(=O)([O-])[O-].[K+].[K+]>O.CC(C)=O>[NH:23]1[C:24]2[C:29](=[CH:28][CH:27]=[CH:26][CH:25]=2)[C:21]([C:18]2[CH2:19][CH2:20][N:15]([CH2:2][CH2:3][CH2:4][N:5]3[C:13](=[O:14])[N:8]4[CH:9]=[CH:10][CH:11]=[CH:12][C:7]4=[N:6]3)[CH2:16][CH:17]=2)=[CH:22]1"]}
{"input": "CCN(C(C)C)C(C)C.CN(C)C1=NC(NC2CCN(CC3=CC=CC=C3)CC2)=NC2=CC=CC=C12.CO.ClCCl.O=S(=O)(Cl)C1=CC=C(Br)C=C1OC(F)(F)F.[OH-].[Pd+2]", "output": "CN(C)C1=NC(NC2CCN(S(=O)(=O)C3=CC=C(Br)C=C3OC(F)(F)F)CC2)=NC2=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([N:8]1[CH2:13][CH2:12][CH:11]([NH:14][C:15]2[N:24]=[C:23]([N:25]([CH3:27])[CH3:26])[C:22]3[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=3)[N:16]=2)[CH2:10][CH2:9]1)C1C=CC=CC=1.C(N(C(C)C)CC)(C)C.[Br:37][C:38]1[CH:43]=[CH:42][C:41]([S:44](Cl)(=[O:46])=[O:45])=[C:40]([O:48][C:49]([F:52])([F:51])[F:50])[CH:39]=1>CO.C(Cl)Cl.[OH-].[OH-].[Pd+2]>[Br:37][C:38]1[CH:43]=[CH:42][C:41]([S:44]([N:8]2[CH2:9][CH2:10][CH:11]([NH:14][C:15]3[N:24]=[C:23]([N:25]([CH3:26])[CH3:27])[C:22]4[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=4)[N:16]=3)[CH2:12][CH2:13]2)(=[O:46])=[O:45])=[C:40]([O:48][C:49]([F:51])([F:50])[F:52])[CH:39]=1"]}
{"input": "C1=CC=C2NC=CC2=C1.CC1=CC=CC(I)=C1", "output": "CC1=CC=CC(N2C=CC3=CC=CC=C32)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[CH:3]=[CH:2]1.I[C:11]1[CH:16]=[CH:15][CH:14]=[C:13]([CH3:17])[CH:12]=1>>[CH3:17][C:13]1[CH:12]=[C:11]([N:1]2[C:9]3[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=3)[CH:3]=[CH:2]2)[CH:16]=[CH:15][CH:14]=1"]}
{"input": "CC(C)(C)O.N#CC1=CC=CN=C1N1CCC(C2=NN=C(CN3CCOCC3)N2CC2=CC=CC=C2)CC1.[K+].[OH-]", "output": "NC(=O)C1=CC=CN=C1N1CCC(C2=NN=C(CN3CCOCC3)N2CC2=CC=CC=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH-:1].[K+].[CH2:3]([N:10]1[C:14]([CH2:15][N:16]2[CH2:21][CH2:20][O:19][CH2:18][CH2:17]2)=[N:13][N:12]=[C:11]1[CH:22]1[CH2:27][CH2:26][N:25]([C:28]2[C:33]([C:34]#[N:35])=[CH:32][CH:31]=[CH:30][N:29]=2)[CH2:24][CH2:23]1)[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1>CC(O)(C)C>[CH2:3]([N:10]1[C:14]([CH2:15][N:16]2[CH2:21][CH2:20][O:19][CH2:18][CH2:17]2)=[N:13][N:12]=[C:11]1[CH:22]1[CH2:23][CH2:24][N:25]([C:28]2[C:33]([C:34]([NH2:35])=[O:1])=[CH:32][CH:31]=[CH:30][N:29]=2)[CH2:26][CH2:27]1)[C:4]1[CH:5]=[CH:6][CH:7]=[CH:8][CH:9]=1"]}
{"input": "COC(=O)C1=C(C2=CC=CC(C(=O)OC(C)(C)C)=C2)OC=N1.N#N.O=C(O)C(F)(F)F", "output": "COC(=O)C1=C(C2=CC=CC(C(=O)O)=C2)OC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["N#N.[CH3:3][O:4][C:5]([C:7]1[N:8]=[CH:9][O:10][C:11]=1[C:12]1[CH:17]=[CH:16][CH:15]=[C:14]([C:18]([O:20]C(C)(C)C)=[O:19])[CH:13]=1)=[O:6]>C(O)(C(F)(F)F)=O>[CH3:3][O:4][C:5]([C:7]1[N:8]=[CH:9][O:10][C:11]=1[C:12]1[CH:17]=[CH:16][CH:15]=[C:14]([C:18]([OH:20])=[O:19])[CH:13]=1)=[O:6]"]}
{"input": "C1CO1.ClCCOP(OCCCl)OCCCl", "output": "O=P(OCCCl)(OCCCl)OCCCl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[P:1]([O:10][CH2:11][CH2:12][Cl:13])([O:6][CH2:7][CH2:8][Cl:9])[O:2][CH2:3][CH2:4][Cl:5].C1[O:16]C1>>[P:1]([O:10][CH2:11][CH2:12][Cl:13])([O:6][CH2:7][CH2:8][Cl:9])([O:2][CH2:3][CH2:4][Cl:5])=[O:16]"]}
{"input": "CC1(C)CC(=O)C2=CC=C(OS(=O)(=O)C(F)(F)F)C=C21.CC1=NOC(C)=C1B(O)O", "output": "CC1=NOC(C)=C1C1=CC=C2C(=O)CC(C)(C)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:20])[C:10]2[C:5](=[CH:6][CH:7]=[C:8](OS(C(F)(F)F)(=O)=O)[CH:9]=2)[C:4](=[O:19])[CH2:3]1.[CH3:21][C:22]1[C:26](B(O)O)=[C:25]([CH3:30])[O:24][N:23]=1>>[CH3:21][C:22]1[C:26]([C:8]2[CH:9]=[C:10]3[C:5](=[CH:6][CH:7]=2)[C:4](=[O:19])[CH2:3][C:2]3([CH3:20])[CH3:1])=[C:25]([CH3:30])[O:24][N:23]=1"]}
{"input": "CC(C)(C)OC(=O)NCC1CN(C2=CC=C(N3C=CC(=O)CC3)C=C2)C(=O)O1.ClCCCl.O=C(O)C(F)(F)F", "output": "Cl.NCC1CN(C2=CC=C(N3C=CC(=O)CC3)C=C2)C(=O)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(=O)[NH:7][CH2:8][CH:9]1[O:13][C:12](=[O:14])[N:11]([C:15]2[CH:20]=[CH:19][C:18]([N:21]3[CH:26]=[CH:25][C:24](=[O:27])[CH2:23][CH2:22]3)=[CH:17][CH:16]=2)[CH2:10]1)(C)(C)C.C(O)(C(F)(F)F)=O.[Cl:36]CCCl>>[ClH:36].[NH2:7][CH2:8][CH:9]1[O:13][C:12](=[O:14])[N:11]([C:15]2[CH:16]=[CH:17][C:18]([N:21]3[CH:22]=[CH:23][C:24](=[O:27])[CH2:25][CH2:26]3)=[CH:19][CH:20]=2)[CH2:10]1"]}
{"input": "C1CCOC1.CCCCCC.COC(=O)CC(C)=O.O=CC1=CC=CC(Cl)=C1.[H-].[Li]CCCC.[Na+]", "output": "O=C1C=C(O)CC(C2=CC=CC(Cl)=C2)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:7][CH3:8])(=[O:6])[CH2:2][C:3]([CH3:5])=[O:4].[H-].[Na+].C([Li])CCC.[Cl:16][C:17]1[CH:18]=[C:19]([CH:22]=[CH:23][CH:24]=1)C=O>CCCCCC.O1CCCC1>[Cl:16][C:17]1[CH:24]=[C:23]([CH:8]2[O:7][C:1](=[O:6])[CH:2]=[C:3]([OH:4])[CH2:5]2)[CH:22]=[CH:19][CH:18]=1"]}
{"input": "C1CCOC1.CC(=O)OC1CCC2=C1N=CC(NC(=O)C1=CC=C(F)C(C3=C(F)C=CC=C3F)=N1)=C2N1CCC[C@H](NC(=O)OC(C)(C)C)C1.CO.[Na+].[OH-]", "output": "CC(C)(C)OC(=O)N[C@H]1CCCN(C2=C3CCC(O)C3=NC=C2NC(=O)C2=CC=C(F)C(C3=C(F)C=CC=C3F)=N2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:4][CH:5]1[C:9]2=[N:10][CH:11]=[C:12]([NH:28][C:29]([C:31]3[CH:36]=[CH:35][C:34]([F:37])=[C:33]([C:38]4[C:43]([F:44])=[CH:42][CH:41]=[CH:40][C:39]=4[F:45])[N:32]=3)=[O:30])[C:13]([N:14]3[CH2:19][CH2:18][CH2:17][C@H:16]([NH:20][C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])[CH2:15]3)=[C:8]2[CH2:7][CH2:6]1)(=O)C.CO.[OH-].[Na+]>C1COCC1>[F:44][C:43]1[CH:42]=[CH:41][CH:40]=[C:39]([F:45])[C:38]=1[C:33]1[N:32]=[C:31]([C:29]([NH:28][C:12]2[C:13]([N:14]3[CH2:19][CH2:18][CH2:17][C@H:16]([NH:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:15]3)=[C:8]3[CH2:7][CH2:6][CH:5]([OH:4])[C:9]3=[N:10][CH:11]=2)=[O:30])[CH:36]=[CH:35][C:34]=1[F:37]"]}
{"input": "COC(=O)C1=CC(C2CC2)=C2C(C)=C(Cl)C=CN2C1=O.OB(O)C1=CC=NC=C1", "output": "COC(=O)C1=CC(C2CC2)=C2C(C)=C(C3=CC=NC=C3)C=CN2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:3]=[CH:4][N:5]2[C:10]([C:11]=1[CH3:12])=[C:9]([CH:13]1[CH2:15][CH2:14]1)[CH:8]=[C:7]([C:16]([O:18][CH3:19])=[O:17])[C:6]2=[O:20].[N:21]1[CH:26]=[CH:25][C:24](B(O)O)=[CH:23][CH:22]=1>>[N:21]1[CH:26]=[CH:25][C:24]([C:2]2[CH:3]=[CH:4][N:5]3[C:10]([C:11]=2[CH3:12])=[C:9]([CH:13]2[CH2:15][CH2:14]2)[CH:8]=[C:7]([C:16]([O:18][CH3:19])=[O:17])[C:6]3=[O:20])=[CH:23][CH:22]=1", "Cl[C:2]1[CH:3]=[CH:4][N:5]2[C:10]([C:11]=1[CH3:12])=[C:9]([CH:13]1[CH2:15][CH2:14]1)[CH:8]=[C:7]([C:16]([O:18][CH3:19])=[O:17])[C:6]2=[O:20].[N:21]1[CH:26]=[CH:25][C:24](B(O)O)=[CH:23][CH:22]=1>>[CH:13]1([C:9]2[CH:8]=[C:7]([C:16]([O:18][CH3:19])=[O:17])[C:6](=[O:20])[N:5]3[C:10]=2[C:11]([CH3:12])=[C:2]([C:24]2[CH:25]=[CH:26][N:21]=[CH:22][CH:23]=2)[CH:3]=[CH:4]3)[CH2:15][CH2:14]1"]}
{"input": "CC1=CC=C(S(=O)(=O)O)C=C1.CCO.COC(=O)N1CCC(=O)CC1C.NCC1=CC=CC=C1.[H][H].[Pd]", "output": "COC(=O)N1CCC(N)CC1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][CH:2]1[CH2:7][C:6](=O)[CH2:5][CH2:4][N:3]1[C:9]([O:11][CH3:12])=[O:10].C1(C[NH2:20])C=CC=CC=1.CC1C=CC(S(O)(=O)=O)=CC=1.[H][H]>[Pd].C(O)C>[NH2:20][CH:6]1[CH2:5][CH2:4][N:3]([C:9]([O:11][CH3:12])=[O:10])[CH:2]([CH3:1])[CH2:7]1"]}
{"input": "CO.Cl.N#CC(Cl)(C1=CC=CC=C1)C1=CC=C(NC(=O)C2CC(C3=CC=CN=C3)=NO2)C=C1", "output": "NC(=O)C1CC(C2=CC=CN=C2)=NO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.ClC(C#N)(C1C=CC=CC=1)C1C=CC([NH:10][C:11]([CH:13]2[O:17][N:16]=[C:15]([C:18]3[CH:19]=[N:20][CH:21]=[CH:22][CH:23]=3)[CH2:14]2)=[O:12])=CC=1>CO>[N:20]1[CH:21]=[CH:22][CH:23]=[C:18]([C:15]2[CH2:14][CH:13]([C:11]([NH2:10])=[O:12])[O:17][N:16]=2)[CH:19]=1"]}
{"input": "CCCC(=O)N(CC)/C(=C/N)C(C)=O.CCO.[Cl-].[NH4+].[Na+].[OH-]", "output": "CCCC1=NC=C(C(C)=O)N1CC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1](/[C:4](/[N:7]([CH2:13][CH3:14])[C:8](=O)[CH2:9][CH2:10][CH3:11])=[CH:5]\\[NH2:6])(=[O:3])[CH3:2].[OH-].[Na+].[NH4+].[Cl-]>CCO>[CH2:13]([N:7]1[C:4]([C:1](=[O:3])[CH3:2])=[CH:5][N:6]=[C:8]1[CH2:9][CH2:10][CH3:11])[CH3:14]"]}
{"input": "CC1=CC=CC(C)=C1.CC1=CC=CC=C1S(=O)(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCO.O", "output": "CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([OH:20])(=[O:19])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18].[CH2:21](O)[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH2:37][CH3:38].C1(C)C(S(O)(=O)=O)=CC=CC=1.O>C1(C)C=CC=C(C)C=1>[C:1]([O:20][CH2:38][CH2:37][CH2:36][CH2:35][CH2:34][CH2:33][CH2:32][CH2:31][CH2:30][CH2:29][CH2:28][CH2:27][CH2:26][CH2:25][CH2:24][CH2:23][CH2:22][CH3:21])(=[O:19])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18]"]}
{"input": "CCCCCCCCOC1=CC=C(C2=CC=C(C(=O)O)C=C2)C=C1Cl.CC[C@H](C)COC(=O)C1=CC=C(O)C(F)=C1", "output": "CCCCCCCCOC1=CC=C(C2=CC=C(C(=O)OC3=CC=CC=C3)C=C2)C=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([C:17]2[CH:22]=[CH:21][C:20]([C:23]([OH:25])=[O:24])=[CH:19][CH:18]=2)[CH:5]=[CH:6][C:7]=1[O:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16].F[C:27]1[CH:28]=[C:29]([CH:38]=[CH:39][C:40]=1O)C(OC[C@@H](C)CC)=O>>[Cl:1][C:2]1[CH:3]=[C:4]([C:17]2[CH:22]=[CH:21][C:20]([C:23]([O:25][C:27]3[CH:28]=[CH:29][CH:38]=[CH:39][CH:40]=3)=[O:24])=[CH:19][CH:18]=2)[CH:5]=[CH:6][C:7]=1[O:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16]"]}
{"input": "C1=CC2=C3C(=C1)[C@H]1CNC[C@H]1CN3CCC2.CCC(=O)Cl.Cl", "output": "CCCN1C[C@H]2CN3CCCC4=CC=CC(=C43)[C@H]2C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([Cl:5])(=O)[CH2:2][CH3:3].[ClH:6].Cl.[CH:8]1[CH:17]=[CH:16][C:15]2[CH2:18][CH2:19][CH2:20][N:13]3[C:14]=2[C:9]=1[C@H:10]1[CH2:23][NH:22][CH2:21][C@H:11]1[CH2:12]3>>[ClH:5].[ClH:6].[CH2:1]([N:22]1[CH2:23][C@H:10]2[C@H:11]([CH2:12][N:13]3[CH2:20][CH2:19][CH2:18][C:15]4[CH:16]=[CH:17][CH:8]=[C:9]2[C:14]3=4)[CH2:21]1)[CH2:2][CH3:3]"]}
{"input": "CO.N#CC1=C(C2=CCOCC2)SC(C2=NN=CN2)=C1C1=CC=C(Cl)C=C1Cl.[Pd]", "output": "N#CC1=C(C2CCOCC2)SC(C2=NN=CN2)=C1C1=CC=C(Cl)C=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[C:9]1[C:10]([C:25]#[N:26])=[C:11]([C:19]2[CH2:20][CH2:21][O:22][CH2:23][CH:24]=2)[S:12][C:13]=1[C:14]1[NH:18][CH:17]=[N:16][N:15]=1>CO.[Pd]>[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[C:9]1[C:10]([C:25]#[N:26])=[C:11]([CH:19]2[CH2:24][CH2:23][O:22][CH2:21][CH2:20]2)[S:12][C:13]=1[C:14]1[NH:18][CH:17]=[N:16][N:15]=1"]}
{"input": "C1CCOC1.CCCCCCC(=O)Cl.CCN(CC)CC.NCCO.O", "output": "CCCCCCC(=O)NCCO", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([CH2:3][NH2:4])[OH:2].C(N(CC)CC)C.[C:12](Cl)(=[O:19])[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18].O>O1CCCC1>[OH:2][CH2:1][CH2:3][NH:4][C:12](=[O:19])[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18]"]}
{"input": "CCOC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C.ClCCl.O=C(O)C(F)(F)F", "output": "CCOC(=O)N1CCNC[C@H]1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]([N:6]1[CH2:11][CH2:10][N:9](C(OC(C)(C)C)=O)[CH2:8][C@H:7]1[CH3:19])=[O:5])[CH3:2].C(O)(C(F)(F)F)=O>ClCCl>[CH2:1]([O:3][C:4]([N:6]1[CH2:11][CH2:10][NH:9][CH2:8][C@H:7]1[CH3:19])=[O:5])[CH3:2]"]}
{"input": "CCOC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.ClCCl.O=C(O)C(F)(F)F", "output": "CCOC(=O)N1CCNC[C@@H]1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]([N:6]1[CH2:11][CH2:10][N:9](C(OC(C)(C)C)=O)[CH2:8][C@@H:7]1[CH3:19])=[O:5])[CH3:2].C(O)(C(F)(F)F)=O>ClCCl>[CH2:1]([O:3][C:4]([N:6]1[CH2:11][CH2:10][NH:9][CH2:8][C@@H:7]1[CH3:19])=[O:5])[CH3:2]"]}
{"input": "CC(=O)O.CC(=O)O[Na].CC(C)OC1=CC=NC2=CC=C(C=C3SC(NC4CC4C4=CC=CC=C4)=NC3=O)N=C12.N#CC1=CN=C2C=CC(C=C3SC(NCC4=CC=C(F)C(Cl)=C4)=NC3=O)=NC2=C1", "output": "CC(C)OC1=CC=NC2=CC=C(C=C3SC(NCC4=CC=C(F)C(Cl)=C4)=NC3=O)N=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([CH:26]=[CH:27][C:28]=1[F:29])[CH2:5][NH:6][C:7]1[S:8][C:9](=[CH:13][C:14]2[N:15]=[C:16]3[C:21](=[CH:22][CH:23]=2)[N:20]=[CH:19][C:18](C#N)=[CH:17]3)[C:10](=[O:12])[N:11]=1.C(O[Na])(C)=O.[CH:35]([O:38]C1C=CN=C2C=1N=C(C=C1SC(NC3CC3C3C=CC=CC=3)=NC1=O)C=C2)([CH3:37])[CH3:36]>CC(O)=O>[Cl:1][C:2]1[CH:3]=[C:4]([CH:26]=[CH:27][C:28]=1[F:29])[CH2:5][NH:6][C:7]1[S:8][C:9](=[CH:13][C:14]2[CH:23]=[CH:22][C:21]3[C:16](=[C:17]([O:38][CH:35]([CH3:37])[CH3:36])[CH:18]=[CH:19][N:20]=3)[N:15]=2)[C:10](=[O:12])[N:11]=1"]}
{"input": "C1CCOC1.COC(=O)C1=CC(C)=CC(O)=C1N.NC(N1C=CN=C1)N1C=CN=C1", "output": "COC(=O)C1=CC(C)=CC2=C1N=C(N)O2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1(C(N2C=CN=C2)N)C=CN=[CH:2]1.[NH2:13][C:14]1[C:23]([OH:24])=[CH:22][C:21]([CH3:25])=[CH:20][C:15]=1[C:16]([O:18][CH3:19])=[O:17]>C1COCC1>[NH2:1][C:2]1[O:24][C:23]2[C:14](=[C:15]([C:16]([O:18][CH3:19])=[O:17])[CH:20]=[C:21]([CH3:25])[CH:22]=2)[N:13]=1"]}
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{"input": "NN1N=C(C2=CC=CS2)C2=CC=CC=C2C1=O.O=C(O)CC1=CC=C(Cl)C=C1", "output": "O=C(CC1=CC=C(Cl)C=C1)NN1N=C(C2=CC=CS2)C2=CC=CC=C2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][N:2]1[N:11]=[C:10]([C:12]2[S:13][CH:14]=[CH:15][CH:16]=2)[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3]1=[O:17].[Cl:18][C:19]1[CH:24]=[CH:23][C:22]([CH2:25][C:26](O)=[O:27])=[CH:21][CH:20]=1>>[Cl:18][C:19]1[CH:24]=[CH:23][C:22]([CH2:25][C:26]([NH:1][N:2]2[N:11]=[C:10]([C:12]3[S:13][CH:14]=[CH:15][CH:16]=3)[C:9]3[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=3)[C:3]2=[O:17])=[O:27])=[CH:21][CH:20]=1"]}
{"input": "CCO.CS(=NC#N)C1=CC=C(CN2C(=O)C3=CC=CC=C3C2=O)C=C1.O=C(OO)C1=CC=CC(Cl)=C1.O=C([O-])[O-].O=S([O-])([O-])=S.[K+].[Na+]", "output": "CS(=O)(=NC#N)C1=CC=C(CN2C(=O)C3=CC=CC=C3C2=O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([N:3]=[S:4]([C:6]1[CH:23]=[CH:22][C:9]([CH2:10][N:11]2[C:19](=[O:20])[C:18]3[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=3)[C:12]2=[O:21])=[CH:8][CH:7]=1)[CH3:5])#[N:2].C(=O)([O-])[O-:25].[K+].[K+].ClC1C=C(C=CC=1)C(OO)=O.[O-]S([O-])(=S)=O.[Na+].[Na+]>C(O)C>[C:1]([N:3]=[S:4]([C:6]1[CH:23]=[CH:22][C:9]([CH2:10][N:11]2[C:19](=[O:20])[C:18]3[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=3)[C:12]2=[O:21])=[CH:8][CH:7]=1)([CH3:5])=[O:25])#[N:2]"]}
{"input": "COC(=O)C(C)C1=CC=C(CC(C)C)C=C1.O.OCC1CC1.[NaH]", "output": "CC(C)CC1=CC=C(C(C)C(=O)OCC2CC2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Na].[CH3:2][O:3][C:4](=[O:17])[CH:5]([C:7]1[CH:12]=[CH:11][C:10]([CH2:13][CH:14]([CH3:16])[CH3:15])=[CH:9][CH:8]=1)[CH3:6].O.[CH:19]1(CO)[CH2:21][CH2:20]1>>[CH:19]1([CH2:2][O:3][C:4](=[O:17])[CH:5]([C:7]2[CH:8]=[CH:9][C:10]([CH2:13][CH:14]([CH3:16])[CH3:15])=[CH:11][CH:12]=2)[CH3:6])[CH2:21][CH2:20]1"]}
{"input": "C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)CC[C@H]12.CO.O.O=S(=O)(O)O.[Cl-].[Na+]", "output": "C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)CC[C@H]12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["S(=O)(=O)(O)O.[CH3:6][C:7]1[CH2:8][CH2:9][CH:10]=[C:11]([C:22]([OH:24])=[O:23])[CH2:12][CH2:13][C@@H:14]2[C:18](=[CH2:19])[C:17](=[O:20])[O:16][C@@H:15]2[CH:21]=1.[CH3:25]O>[Cl-].[Na+].O>[CH3:6][C:7]1[CH2:8][CH2:9][CH:10]=[C:11]([C:22]([O:24][CH3:25])=[O:23])[CH2:12][CH2:13][C@@H:14]2[C:18](=[CH2:19])[C:17](=[O:20])[O:16][C@@H:15]2[CH:21]=1"]}
{"input": "C=CCBr.CC(C)(C)OC(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)O.CC(C)=O.O=C([O-])[O-].[K+]", "output": "C=CCOC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([NH:8][C@@H:9]([C:20]([OH:22])=[O:21])[CH2:10][C:11]1[C:19]2[C:14](=[CH:15][CH:16]=[CH:17][CH:18]=2)[NH:13][CH:12]=1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C(=O)([O-])[O-].[K+].[K+].[CH2:29](Br)[CH:30]=[CH2:31]>CC(C)=O>[CH2:31]([O:21][C:20](=[O:22])[C@@H:9]([CH2:10][C:11]1[C:19]2[C:14](=[CH:15][CH:16]=[CH:17][CH:18]=2)[NH:13][CH:12]=1)[NH:8][C:6]([O:5][C:1]([CH3:4])([CH3:2])[CH3:3])=[O:7])[CH:30]=[CH2:29]"]}
{"input": "C=CCNCC=C.CC1=CC=CC=C1.CCCCCCCCCCC=CC1CC(=O)OC1=O.O", "output": "C=CCN(CC=C)C(=O)CC(C=CCCCCCC)C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([CH:13]1[CH2:18][C:17](=[O:19])[O:16][C:14]1=[O:15])=[CH:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]CCCC.[CH2:20]([NH:23][CH2:24][CH:25]=[CH2:26])[CH:21]=[CH2:22].C1(C)C=CC=CC=1>O>[CH2:20]([N:23]([CH2:24][CH:25]=[CH2:26])[C:17](=[O:19])[CH2:18][CH:13]([CH:1]=[CH:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8])[C:14]([OH:16])=[O:15])[CH:21]=[CH2:22]"]}
{"input": "CCOCC.Cl.ClCC1=CC=CC=C1.II.N#CC1=CC=CC(OCC2=CC=CC=C2)=C1.[MgH2]", "output": "O=C(CC1=CC=CC=C1)C1=CC=CC(OCC2=CC=CC=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Mg].II.[CH2:4](Cl)[C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=1.[CH2:12]([O:19][C:20]1[CH:21]=[C:22]([CH:25]=[CH:26][CH:27]=1)[C:23]#N)[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1.Cl.C([O:31]CC)C>>[CH2:12]([O:19][C:20]1[CH:21]=[C:22]([C:23]([CH2:4][C:5]2[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=2)=[O:31])[CH:25]=[CH:26][CH:27]=1)[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1"]}
{"input": "CC#N.CN(NC(=O)C1=CC=C(I)C=C1)C(=O)C1=CC=CN1.O=P(Cl)(Cl)Cl", "output": "CN1C=CC=C1C1=NN=C(C2=CC=C(I)C=C2)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["P(Cl)(Cl)(Cl)=O.C[N:7]([C:18]([C:20]1[NH:21][CH:22]=[CH:23][CH:24]=1)=[O:19])[NH:8][C:9](=O)[C:10]1[CH:15]=[CH:14][C:13]([I:16])=[CH:12][CH:11]=1.[C:25](#N)C>>[I:16][C:13]1[CH:14]=[CH:15][C:10]([C:9]2[O:19][C:18]([C:20]3[N:21]([CH3:25])[CH:22]=[CH:23][CH:24]=3)=[N:7][N:8]=2)=[CH:11][CH:12]=1"]}
{"input": "C1CCOC1.CCC1=C(Cl)N=C(C(=O)N[C@H]2CCN(C3=NC4=CC=CC(C(=O)OC)=C4O3)C[C@H]2OC)N1.CO.[Li+].[OH-]", "output": "CCC1=C(Cl)N=C(C(=O)N[C@H]2CCN(C3=NC4=CC=CC(C(=O)O)=C4O3)C[C@H]2OC)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[N:3]=[C:4]([C:9]([NH:11][C@H:12]2[CH2:17][CH2:16][N:15]([C:18]3[O:19][C:20]4[C:26]([C:27]([O:29]C)=[O:28])=[CH:25][CH:24]=[CH:23][C:21]=4[N:22]=3)[CH2:14][C@H:13]2[O:31][CH3:32])=[O:10])[NH:5][C:6]=1[CH2:7][CH3:8].[OH-].[Li+]>CO.C1COCC1>[Cl:1][C:2]1[N:3]=[C:4]([C:9]([NH:11][C@H:12]2[CH2:17][CH2:16][N:15]([C:18]3[O:19][C:20]4[C:26]([C:27]([OH:29])=[O:28])=[CH:25][CH:24]=[CH:23][C:21]=4[N:22]=3)[CH2:14][C@H:13]2[O:31][CH3:32])=[O:10])[NH:5][C:6]=1[CH2:7][CH3:8]"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1COCCO1.CC(C)(C)OC(=O)C1=CC=C(NC(=O)C(CC2CC2)N2C=CC(Br)=CC2=O)C=C1.O=C([O-])[O-].OB(O)C1=CC(Cl)=CC=C1OC(F)(F)F.[Na+]", "output": "CC(C)(C)OC(=O)C1=CC=C(NC(=O)C(CC2CC2)N2C=CC(C3=CC(Cl)=CC=C3OC(F)(F)F)=CC2=O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][N:5]([CH:8]([CH2:25][CH:26]2[CH2:28][CH2:27]2)[C:9]([NH:11][C:12]2[CH:24]=[CH:23][C:15]([C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])=[CH:14][CH:13]=2)=[O:10])[C:4](=[O:29])[CH:3]=1.[Cl:30][C:31]1[CH:32]=[CH:33][C:34]([O:40][C:41]([F:44])([F:43])[F:42])=[C:35](B(O)O)[CH:36]=1.C(=O)([O-])[O-].[Na+].[Na+]>O1CCOCC1.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[Cl:30][C:31]1[CH:32]=[CH:33][C:34]([O:40][C:41]([F:42])([F:43])[F:44])=[C:35]([C:2]2[CH:7]=[CH:6][N:5]([CH:8]([CH2:25][CH:26]3[CH2:28][CH2:27]3)[C:9]([NH:11][C:12]3[CH:13]=[CH:14][C:15]([C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])=[CH:23][CH:24]=3)=[O:10])[C:4](=[O:29])[CH:3]=2)[CH:36]=1"]}
{"input": "CC1=CN=C(N2CCN(C(=O)C3=CC=C(Cl)N=N3)CC2)C(C)=C1.C[C@@H]1COC(=O)N1", "output": "CC1=CN=C(N2CCN(C(=O)C3=CC=C(N4C(=O)OC[C@H]4C)N=N3)CC2)C(C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]=[N:6][C:5]([C:8]([N:10]2[CH2:15][CH2:14][N:13]([C:16]3[C:21]([CH3:22])=[CH:20][C:19]([CH3:23])=[CH:18][N:17]=3)[CH2:12][CH2:11]2)=[O:9])=[CH:4][CH:3]=1.[CH3:24][C@@H:25]1[CH2:29][O:28][C:27](=[O:30])[NH:26]1>>[CH3:22][C:21]1[C:16]([N:13]2[CH2:14][CH2:15][N:10]([C:8]([C:5]3[N:6]=[N:7][C:2]([N:26]4[C@H:25]([CH3:24])[CH2:29][O:28][C:27]4=[O:30])=[CH:3][CH:4]=3)=[O:9])[CH2:11][CH2:12]2)=[N:17][CH:18]=[C:19]([CH3:23])[CH:20]=1"]}
{"input": "CCC1=C(C(=O)NC)C2=CC=C(O)C=C2O1.CN1C=CN=C1C1=CC2=NC=CC(Cl)=C2S1.O=C([O-])[O-].[Cs+]", "output": "CCC1=C(C(=O)NC)C2=CC=C(OC3=CC=NC4=C3SC(C3=NC=CN3C)=C4)C=C2O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:7]=[CH:6][N:5]=[C:4]2[CH:8]=[C:9]([C:11]3[N:12]([CH3:16])[CH:13]=[CH:14][N:15]=3)[S:10][C:3]=12.[CH3:17][NH:18][C:19]([C:21]1[C:22]2[CH:31]=[CH:30][C:29]([OH:32])=[CH:28][C:23]=2[O:24][C:25]=1[CH2:26][CH3:27])=[O:20].C([O-])([O-])=O.[Cs+].[Cs+]>>[CH3:17][NH:18][C:19]([C:21]1[C:22]2[CH:31]=[CH:30][C:29]([O:32][C:2]3[CH:7]=[CH:6][N:5]=[C:4]4[CH:8]=[C:9]([C:11]5[N:12]([CH3:16])[CH:13]=[CH:14][N:15]=5)[S:10][C:3]=34)=[CH:28][C:23]=2[O:24][C:25]=1[CH2:26][CH3:27])=[O:20]"]}
{"input": "CC1=CC=CC=C1.CCOC(=O)N1CCC(C2=CC3=CC(F)=CC=C3O2)CC1.OCCO.[K+].[OH-]", "output": "FC1=CC=C2OC(C3CCNCC3)=CC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([N:6]1[CH2:11][CH2:10][CH:9]([C:12]2[O:13][C:14]3[CH:20]=[CH:19][C:18]([F:21])=[CH:17][C:15]=3[CH:16]=2)[CH2:8][CH2:7]1)=O)C.[OH-].[K+]>C(O)CO.C1(C)C=CC=CC=1>[F:21][C:18]1[CH:19]=[CH:20][C:14]2[O:13][C:12]([CH:9]3[CH2:8][CH2:7][NH:6][CH2:11][CH2:10]3)=[CH:16][C:15]=2[CH:17]=1"]}
{"input": "C/C=C(/C)C(=O)C1=C2C=CC=C(Cl)N2N=C1C1=CC=CC(C)=C1.C/C=C(\\C)C(=O)C1=C2C=CC=C(Cl)N2N=C1C1=CC=CC(C)=C1.CCO.CC[O-].Cl.N=C(N)NC1CCCC1.[Na+].[Pd]", "output": "CC1=CC=CC(C2=NN3C(Cl)=CC=CC3=C2C2=NC(NC3CCCC3)=NC(C)=C2C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[CH:2]1([NH:7][C:8]([NH2:10])=[NH:9])[CH2:6][CH2:5][CH2:4][CH2:3]1.[O-]CC.[Na+].[Cl:15][C:16]1[N:21]2[N:22]=[C:23]([C:31]3[CH:36]=[CH:35][CH:34]=[C:33]([CH3:37])[CH:32]=3)[C:24]([C:25](=O)/[C:26](/[CH3:29])=[CH:27]/[CH3:28])=[C:20]2[CH:19]=[CH:18][CH:17]=1.ClC1N2N=C(C3C=CC=C(C)C=3)C(C(=O)/C(/C)=C\\C)=C2C=CC=1>C(O)C.[Pd]>[Cl:15][C:16]1[N:21]2[N:22]=[C:23]([C:31]3[CH:36]=[CH:35][CH:34]=[C:33]([CH3:37])[CH:32]=3)[C:24]([C:25]3[C:26]([CH3:29])=[C:27]([CH3:28])[N:10]=[C:8]([NH:7][CH:2]4[CH2:6][CH2:5][CH2:4][CH2:3]4)[N:9]=3)=[C:20]2[CH:19]=[CH:18][CH:17]=1"]}
{"input": "C1=CC=[NH+]C=C1.C=COCC.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(C)=O.COC(=O)[C@@H](C)O", "output": "CCOC(C)O[C@H](C)C(=O)OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1(C)C=CC(S([O-])(=O)=O)=CC=1.[NH+]1C=CC=CC=1.[C:18]([O:23][CH3:24])(=[O:22])[C@@H:19]([CH3:21])[OH:20].[CH:25]([O:27][CH2:28][CH3:29])=[CH2:26]>C(OCC)(=O)C>[CH2:25]([O:27][CH:28]([O:20][C@H:19]([CH3:21])[C:18]([O:23][CH3:24])=[O:22])[CH3:29])[CH3:26]"]}
{"input": "COC(=O)C1=C(C)C2=C(NC3=CC=C(F)C=C3OC(C)C(=O)OC(C)(C)C)N=CN=C2S1.ClCCl.O=C(O)C(F)(F)F", "output": "COC(=O)C1=C(C)C2=C(NC3=CC=C(F)C=C3OC(C)C(=O)O)N=CN=C2S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]([C:5]1[S:31][C:8]2[N:9]=[CH:10][N:11]=[C:12]([NH:13][C:14]3[CH:19]=[CH:18][C:17]([F:20])=[CH:16][C:15]=3[O:21][CH:22]([CH3:30])[C:23]([O:25]C(C)(C)C)=[O:24])[C:7]=2[C:6]=1[CH3:32])=[O:4].FC(F)(F)C(O)=O>ClCCl>[F:20][C:17]1[CH:18]=[CH:19][C:14]([NH:13][C:12]2[C:7]3[C:6]([CH3:32])=[C:5]([C:3]([O:2][CH3:1])=[O:4])[S:31][C:8]=3[N:9]=[CH:10][N:11]=2)=[C:15]([CH:16]=1)[O:21][CH:22]([CH3:30])[C:23]([OH:25])=[O:24]"]}
{"input": "NC1=CC=C(N2CCN3CCC2CC3)C=C1.O=C(Cl)C1=CC=C(F)C=C1", "output": "Cl.O=C(NC1=CC=C(N2CCN3CCC2CC3)C=C1)C1=CC=C(F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]12[CH2:9][CH2:8][CH:5]([CH2:6][CH2:7]1)[N:4]([C:10]1[CH:15]=[CH:14][C:13]([NH2:16])=[CH:12][CH:11]=1)[CH2:3][CH2:2]2.[F:17][C:18]1[CH:26]=[CH:25][C:21]([C:22]([Cl:24])=[O:23])=[CH:20][CH:19]=1>>[ClH:24].[N:1]12[CH2:9][CH2:8][CH:5]([CH2:6][CH2:7]1)[N:4]([C:10]1[CH:15]=[CH:14][C:13]([NH:16][C:22](=[O:23])[C:21]3[CH:25]=[CH:26][C:18]([F:17])=[CH:19][CH:20]=3)=[CH:12][CH:11]=1)[CH2:3][CH2:2]2"]}
{"input": "CCN(CC)CC.CN(C)C=O.NC(C1=CC=CC=N1)C(O)C1=CC=CC=C1.O=C(Cl)CCCCl.[Na+].[OH-]", "output": "O=C1CCCN1C(C1=CC=CC=N1)C(O)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(N(CC)CC)C.Cl[CH2:9][CH2:10][CH2:11][C:12](Cl)=[O:13].[NH2:15][CH:16]([C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][N:26]=1)[CH:17]([C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)[OH:18].[OH-].[Na+]>CN(C=O)C>[OH:18][CH:17]([C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)[CH:16]([N:15]1[CH2:9][CH2:10][CH2:11][C:12]1=[O:13])[C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][N:26]=1"]}
{"input": "C1COCCO1.NC1=NN2C=CC=C(Br)C2=N1.O=C([O-])[O-].OB(O)C1=CC=C(F)C(F)=C1.[Na+]", "output": "NC1=NN2C=CC=C(C3=CC=C(F)C(F)=C3)C2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[C:3]2[N:4]([N:8]=[C:9]([NH2:11])[N:10]=2)[CH:5]=[CH:6][CH:7]=1.[F:12][C:13]1[CH:14]=[C:15](B(O)O)[CH:16]=[CH:17][C:18]=1[F:19].C(=O)([O-])[O-].[Na+].[Na+]>O1CCOCC1>[F:12][C:13]1[CH:14]=[C:15]([C:2]2[C:3]3[N:4]([N:8]=[C:9]([NH2:11])[N:10]=3)[CH:5]=[CH:6][CH:7]=2)[CH:16]=[CH:17][C:18]=1[F:19]"]}
{"input": "C1=CC=NC=C1.CNS(=O)(=O)C1=CN(C)C=N1.COC(=O)C1=NC(Br)=C2C=CC=NC2=C1O", "output": "COC(=O)C1=NC(N(C)S(=O)(=O)C2=CN(C)C=N2)=C2C=CC=NC2=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]([C:5]1[C:14]([OH:15])=[C:13]2[C:8]([CH:9]=[CH:10][CH:11]=[N:12]2)=[C:7](Br)[N:6]=1)=[O:4].[CH3:17][NH:18][S:19]([C:22]1[N:23]=[CH:24][N:25]([CH3:27])[CH:26]=1)(=[O:21])=[O:20]>N1C=CC=CC=1>[OH:15][C:14]1[C:5]([C:3]([O:2][CH3:1])=[O:4])=[N:6][C:7]([N:18]([CH3:17])[S:19]([C:22]2[N:23]=[CH:24][N:25]([CH3:27])[CH:26]=2)(=[O:20])=[O:21])=[C:8]2[C:13]=1[N:12]=[CH:11][CH:10]=[CH:9]2"]}
{"input": "CC(C)(C)OC(=O)N1CCC2=NC(NC3=CC=C(C4=CN=CO4)C=C3)=NC(OS(=O)(=O)C(F)(F)F)=C2C1.CS(C)=O.O.OCCNC1=CC=CC=C1", "output": "CC(C)(C)OC(=O)N1CCC2=NC(NC3=CC=C(C4=CN=CO4)C=C3)=NC(N(CCO)C3=CC=CC=C3)=C2C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([NH:7][CH2:8][CH2:9][OH:10])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[O:11]1[C:15]([C:16]2[CH:21]=[CH:20][C:19]([NH:22][C:23]3[N:24]=[C:25](OS(C(F)(F)F)(=O)=O)[C:26]4[CH2:32][N:31]([C:33]([O:35][C:36]([CH3:39])([CH3:38])[CH3:37])=[O:34])[CH2:30][CH2:29][C:27]=4[N:28]=3)=[CH:18][CH:17]=2)=[CH:14][N:13]=[CH:12]1.O>CS(C)=O>[OH:10][CH2:9][CH2:8][N:7]([C:1]1[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1)[C:25]1[C:26]2[CH2:32][N:31]([C:33]([O:35][C:36]([CH3:39])([CH3:38])[CH3:37])=[O:34])[CH2:30][CH2:29][C:27]=2[N:28]=[C:23]([NH:22][C:19]2[CH:18]=[CH:17][C:16]([C:15]3[O:11][CH:12]=[N:13][CH:14]=3)=[CH:21][CH:20]=2)[N:24]=1"]}
{"input": "CCC(OC1=CC=C(C(C)(C)CC)C=C1C(C)(C)CC)C(=O)NC1=CC=C(Cl)C(N)=C1.CCOC(=O)CC(=O)C(C)(C)SC1=CC=CC=C1", "output": "CCC(OC1=CC=C(C(C)(C)CC)C=C1C(C)(C)CC)C(=O)NC1=CC=C(Cl)C(NC(=O)CC(=O)C(C)(C)SC2=CC=CC=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([S:7][C:8]([CH3:18])([CH3:17])[C:9]([CH2:11][C:12]([O:14]CC)=O)=[O:10])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[Cl:19][C:20]1[CH:26]=[CH:25][C:24]([NH:27][C:28](=[O:49])[CH:29]([O:32][C:33]2[CH:38]=[CH:37][C:36]([C:39]([CH2:42][CH3:43])([CH3:41])[CH3:40])=[CH:35][C:34]=2[C:44]([CH2:47][CH3:48])([CH3:46])[CH3:45])[CH2:30][CH3:31])=[CH:23][C:21]=1[NH2:22]>>[Cl:19][C:20]1[CH:26]=[CH:25][C:24]([NH:27][C:28](=[O:49])[CH:29]([O:32][C:33]2[CH:38]=[CH:37][C:36]([C:39]([CH2:42][CH3:43])([CH3:41])[CH3:40])=[CH:35][C:34]=2[C:44]([CH2:47][CH3:48])([CH3:46])[CH3:45])[CH2:30][CH3:31])=[CH:23][C:21]=1[NH:22][C:12](=[O:14])[CH2:11][C:9](=[O:10])[C:8]([S:7][C:1]1[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1)([CH3:17])[CH3:18]"]}
{"input": "CN(C)C=O.CP(C)(=O)CCl.FC1=C(F)C(F)=C(OC2CCNCC2)C(F)=C1F.O.O=C([O-])[O-].[K+]", "output": "CP(C)(=O)CN1CCC(OC2=C(F)C(F)=C(F)C(F)=C2F)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(=O)([O-])[O-].[K+].[K+].[F:7][C:8]1[C:20]([F:21])=[C:19]([F:22])[C:18]([F:23])=[C:17]([F:24])[C:9]=1[O:10][CH:11]1[CH2:16][CH2:15][NH:14][CH2:13][CH2:12]1.[CH3:25][P:26]([CH2:29]Cl)([CH3:28])=[O:27].O>CN(C)C=O>[CH3:25][P:26]([CH2:29][N:14]1[CH2:15][CH2:16][CH:11]([O:10][C:9]2[C:17]([F:24])=[C:18]([F:23])[C:19]([F:22])=[C:20]([F:21])[C:8]=2[F:7])[CH2:12][CH2:13]1)([CH3:28])=[O:27]"]}
{"input": "CC(C)(C)NC(=O)C1=C(N)C2=C(C3=CC=CC(N)=C3)N=C(C3=CC=CC=C3)N=C2S1.ClCCl.O=C(Cl)OC1=CC=C([N+](=O)[O-])C=C1", "output": "CC(C)(C)NC(=O)C1=C(N)C2=C(C3=CC=CC(NC(=O)OC4=CC=C([N+](=O)[O-])C=C4)=C3)N=C(C3=CC=CC=C3)N=C2S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([NH:5][C:6]([C:8]1[S:29][C:11]2[N:12]=[C:13]([C:23]3[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=3)[N:14]=[C:15]([C:16]3[CH:21]=[CH:20][CH:19]=[C:18]([NH2:22])[CH:17]=3)[C:10]=2[C:9]=1[NH2:30])=[O:7])([CH3:4])([CH3:3])[CH3:2].Cl[C:32]([O:34][C:35]1[CH:40]=[CH:39][C:38]([N+:41]([O-:43])=[O:42])=[CH:37][CH:36]=1)=[O:33]>C(Cl)Cl>[C:1]([NH:5][C:6]([C:8]1[S:29][C:11]2[N:12]=[C:13]([C:23]3[CH:24]=[CH:25][CH:26]=[CH:27][CH:28]=3)[N:14]=[C:15]([C:16]3[CH:21]=[CH:20][CH:19]=[C:18]([NH:22][C:32]([O:34][C:35]4[CH:36]=[CH:37][C:38]([N+:41]([O-:43])=[O:42])=[CH:39][CH:40]=4)=[O:33])[CH:17]=3)[C:10]=2[C:9]=1[NH2:30])=[O:7])([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "CC1=CC=CC=C1.CC1CCN(C2=CC(F)=CC(C(=O)NC3=CC=C(OCC#N)C4=CC=CC=C34)=C2)CC1.CCCC[Sn](=O)CCCC.CO.C[Si](C)(C)N=[N+]=[N-]", "output": "CC1CCN(C2=CC(F)=CC(C(=O)NC3=CC=C(OCC4=NNN=N4)C4=CC=CC=C34)=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH2:3][O:4][C:5]1[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[C:8]([NH:15][C:16](=[O:31])[C:17]2[CH:22]=[C:21]([N:23]3[CH2:28][CH2:27][CH:26]([CH3:29])[CH2:25][CH2:24]3)[CH:20]=[C:19]([F:30])[CH:18]=2)=[CH:7][CH:6]=1)#[N:2].C[Si]([N:36]=[N+:37]=[N-:38])(C)C.C([Sn](=O)CCCC)CCC.CO>C1(C)C=CC=CC=1>[F:30][C:19]1[CH:18]=[C:17]([CH:22]=[C:21]([N:23]2[CH2:24][CH2:25][CH:26]([CH3:29])[CH2:27][CH2:28]2)[CH:20]=1)[C:16]([NH:15][C:8]1[C:9]2[C:14](=[CH:13][CH:12]=[CH:11][CH:10]=2)[C:5]([O:4][CH2:3][C:1]2[N:36]=[N:37][NH:38][N:2]=2)=[CH:6][CH:7]=1)=[O:31]"]}
{"input": "CO.C[O-].N#CCC1=CC=C(Cl)C=C1F.O=CC1=CC=CC(Cl)=C1F.[Na+]", "output": "N#C/C(=C\\C1=CC=CC(Cl)=C1F)C1=CC=C(Cl)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]#[N:10])=[C:4]([F:11])[CH:3]=1.[Cl:12][C:13]1[C:14]([F:21])=[C:15]([CH:18]=[CH:19][CH:20]=1)[CH:16]=O.C[O-].[Na+]>CO>[Cl:12][C:13]1[C:14]([F:21])=[C:15](/[CH:16]=[C:8](/[C:5]2[CH:6]=[CH:7][C:2]([Cl:1])=[CH:3][C:4]=2[F:11])\\[C:9]#[N:10])[CH:18]=[CH:19][CH:20]=1"]}
{"input": "CN=C(NC#N)SC.ClCCC1=NC2=CC=CC=C2N1.NCCN.NCCNCCC1=NC2=CC=CC=C2N1", "output": "CN=C(NC#N)NCCNCCC1=NC2=CC=CC=C2N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["ClCCC1NC2C=CC=CC=2N=1.C(N)CN.[N:17]1[C:21]2[CH:22]=[CH:23][CH:24]=[CH:25][C:20]=2[NH:19][C:18]=1[CH2:26][CH2:27][NH:28][CH2:29][CH2:30][NH2:31].[C:32]([NH:34][C:35](=[N:38][CH3:39])SC)#[N:33]>>[N:17]1[C:21]2[CH:22]=[CH:23][CH:24]=[CH:25][C:20]=2[NH:19][C:18]=1[CH2:26][CH2:27][NH:28][CH2:29][CH2:30][NH:31][C:35]([NH:34][C:32]#[N:33])=[N:38][CH3:39]"]}
{"input": "CC[C@@H](C(=O)[O-])S(=O)(=NC(=O)C1=CN=CC(C#CC2=CC=CC(NC(=O)C3=CC(C)=NN3C)=C2)=C1)C1=CC=CC=C1.NCC(N)=O", "output": "CC1=NN(C)C(C(=O)NC2=CC=CC(C#CC3=CN=CC(C(=O)N=[S@](=O)(CC(=O)NCC(N)=O)C4=CC=CC=C4)=C3)=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([C@H:3]([S:7]([C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1)(=[N:9][C:10]([C:12]1[CH:13]=[N:14][CH:15]=[C:16]([C:18]#[C:19][C:20]2[CH:25]=[CH:24][CH:23]=[C:22]([NH:26][C:27]([C:29]3[N:33]([CH3:34])[N:32]=[C:31]([CH3:35])[CH:30]=3)=[O:28])[CH:21]=2)[CH:17]=1)=[O:11])=[O:8])[C:4]([O-:6])=O)C.[NH2:42][CH2:43][C:44]([NH2:46])=[O:45]>>[NH2:46][C:44](=[O:45])[CH2:43][NH:42][C:4](=[O:6])[CH2:3][S@:7](=[O:8])([C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1)=[N:9][C:10](=[O:11])[C:12]1[CH:17]=[C:16]([C:18]#[C:19][C:20]2[CH:25]=[CH:24][CH:23]=[C:22]([NH:26][C:27]([C:29]3[N:33]([CH3:34])[N:32]=[C:31]([CH3:35])[CH:30]=3)=[O:28])[CH:21]=2)[CH:15]=[N:14][CH:13]=1"]}
{"input": "CC(C)=O.CCOP(=S)(Cl)OCC.CSC1=NC(O)=NS1.O=C([O-])[O-].[K+]", "output": "CCOP(=S)(OCC)OC1=NSC(SC)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[N:6]=[C:5]([S:7][CH3:8])[S:4][N:3]=1.[P:9](Cl)([O:14][CH2:15][CH3:16])([O:11][CH2:12][CH3:13])=[S:10].C(=O)([O-])[O-].[K+].[K+]>CC(C)=O>[CH2:12]([O:11][P:9]([O:1][C:2]1[N:6]=[C:5]([S:7][CH3:8])[S:4][N:3]=1)([O:14][CH2:15][CH3:16])=[S:10])[CH3:13]"]}
{"input": "CC#N.COC1=NC=CC2=C1N(CC1=CC=C(S(N)(=O)=O)C=C1)N=C2C1=CC=CC=C1.C[Si](C)(C)Cl.[I-].[Na+]", "output": "NS(=O)(=O)C1=CC=C(CN2N=C(C3=CC=CC=C3)C3=C2C(=O)NC=C3)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3]1[N:4]=[CH:5][CH:6]=[C:7]2[C:11]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=3)=[N:10][N:9]([CH2:18][C:19]3[CH:24]=[CH:23][C:22]([S:25]([NH2:28])(=[O:27])=[O:26])=[CH:21][CH:20]=3)[C:8]=12.[I-].[Na+].Cl[Si](C)(C)C>C(#N)C>[O:2]=[C:3]1[C:8]2[N:9]([CH2:18][C:19]3[CH:24]=[CH:23][C:22]([S:25]([NH2:28])(=[O:27])=[O:26])=[CH:21][CH:20]=3)[N:10]=[C:11]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=3)[C:7]=2[CH:6]=[CH:5][NH:4]1"]}
{"input": "CCCN1C=CC=C(Br)C1=O.O=C1N(C2=CC=C(OC(F)(F)F)C=C2)CCC12CCNCC2", "output": "CCCN1C=CC=C(N2CCC3(CC2)CCN(C2=CC=C(OC(F)(F)F)C=C2)C3=O)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:22])([F:21])[O:3][C:4]1[CH:9]=[CH:8][C:7]([N:10]2[CH2:14][CH2:13][C:12]3([CH2:19][CH2:18][NH:17][CH2:16][CH2:15]3)[C:11]2=[O:20])=[CH:6][CH:5]=1.Br[C:24]1[C:25](=[O:33])[N:26]([CH2:30][CH2:31][CH3:32])[CH:27]=[CH:28][CH:29]=1>>[O:33]=[C:25]1[C:24]([N:17]2[CH2:16][CH2:15][C:12]3([C:11](=[O:20])[N:10]([C:7]4[CH:8]=[CH:9][C:4]([O:3][C:2]([F:1])([F:21])[F:22])=[CH:5][CH:6]=4)[CH2:14][CH2:13]3)[CH2:19][CH2:18]2)=[CH:29][CH:28]=[CH:27][N:26]1[CH2:30][CH2:31][CH3:32]"]}
{"input": "CCCO.ClCCl.FC1=CC=C(C2=C(C3=CC=C(Cl)N=N3)N3C=COC3=N2)C(F)=C1.NN.O", "output": "NNC1=CC=C(C2=C(C3=CC=C(F)C=C3F)N=C3OC=CN23)N=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]=[N:6][C:5]([C:8]2[N:15]3[C:11]([O:12][CH:13]=[CH:14]3)=[N:10][C:9]=2[C:16]2[CH:21]=[CH:20][C:19]([F:22])=[CH:18][C:17]=2[F:23])=[CH:4][CH:3]=1.C(O)CC.O.[NH2:29][NH2:30]>C(Cl)Cl>[F:23][C:17]1[CH:18]=[C:19]([F:22])[CH:20]=[CH:21][C:16]=1[C:9]1[N:10]=[C:11]2[N:15]([C:8]=1[C:5]1[N:6]=[N:7][C:2]([NH:29][NH2:30])=[CH:3][CH:4]=1)[CH:14]=[CH:13][O:12]2"]}
{"input": "C1=CC=CC=C1.CC1=CC(C)=NC(NCCN(C(C)C)C(C)C)=N1.O=C(Cl)OC1=CC=CC=C1", "output": "CC1=CC(C)=NC(N(CCN(C(C)C)C(C)C)C(=O)OC2=CC=CC=C2)=N1.Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([N:4]([CH:16]([CH3:18])[CH3:17])[CH2:5][CH2:6][NH:7][C:8]1[N:13]=[C:12]([CH3:14])[CH:11]=[C:10]([CH3:15])[N:9]=1)([CH3:3])[CH3:2].[Cl:19][C:20]([O:22][C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)=[O:21]>C1C=CC=CC=1>[ClH:19].[CH:16]([N:4]([CH:1]([CH3:2])[CH3:3])[CH2:5][CH2:6][N:7]([C:8]1[N:9]=[C:10]([CH3:15])[CH:11]=[C:12]([CH3:14])[N:13]=1)[C:20](=[O:21])[O:22][C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)([CH3:18])[CH3:17]"]}
{"input": "COC1=CC=CC=C1.O=C(O)C(F)(F)F.O=C1NC(=O)N(C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1C1=CC=CN=C1.O=S(=O)(O)C(F)(F)F", "output": "O=C1NC=C(C2=CC=CN=C2)C(=O)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([N:14]1[CH:19]=[C:18]([C:20]2[CH:21]=[N:22][CH:23]=[CH:24][CH:25]=2)[C:17](=[O:26])[NH:16][C:15]1=[O:27])(C1C=CC=CC=1)C1C=CC=CC=1.C1(OC)C=CC=CC=1.OS(C(F)(F)F)(=O)=O.C(O)(C(F)(F)F)=O>>[N:22]1[CH:23]=[CH:24][CH:25]=[C:20]([C:18]2[C:17](=[O:26])[NH:16][C:15](=[O:27])[NH:14][CH:19]=2)[CH:21]=1"]}
{"input": "C1=CC=C(C2=CC=CC=C2)C=C1.C1=CC=C(OC2=CC=CC=C2)C=C1.CC1(C)OC(=O)C(=CNC2=CC=CC=C2Br)C(=O)O1.CCCCCC", "output": "O=C1C=CNC2=C(Br)C=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[NH:8][CH:9]=[C:10]1[C:15](=[O:16])OC(C)(C)OC1=O.CCCCCC>C1C=CC(C2C=CC=CC=2)=CC=1.C1C=CC(OC2C=CC=CC=2)=CC=1>[Br:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]2[C:3]=1[NH:8][CH:9]=[CH:10][C:15]2=[O:16]"]}
{"input": "CC1=CC(C(=O)O)=CC=N1.Cl.NC1=NS(=O)(=O)NC2=CC=CC(OC[C@H]3CCCC[NH2+]3)=C12", "output": "CC1=CC(C(=O)N2CCCC[C@@H]2COC2=CC=CC3=C2C(N)=NS(=O)(=O)N3)=CC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[NH2:2][C:3]1[C:4]2[C:14]([O:15][CH2:16][C@H:17]3[CH2:22][CH2:21][CH2:20][CH2:19][NH2+:18]3)=[CH:13][CH:12]=[CH:11][C:5]=2[NH:6][S:7](=[O:10])(=[O:9])[N:8]=1.[CH3:23][C:24]1[CH:25]=[C:26]([CH:30]=[CH:31][N:32]=1)[C:27](O)=[O:28]>>[NH2:2][C:3]1[C:4]2[C:14]([O:15][CH2:16][C@H:17]3[CH2:22][CH2:21][CH2:20][CH2:19][N:18]3[C:27]([C:26]3[CH:30]=[CH:31][N:32]=[C:24]([CH3:23])[CH:25]=3)=[O:28])=[CH:13][CH:12]=[CH:11][C:5]=2[NH:6][S:7](=[O:9])(=[O:10])[N:8]=1"]}
{"input": "CC(=O)N1CC=C(C2=NC=CC3=C2C=CO3)CC1.CO.O=C[O-].[NH4+].[Pd]", "output": "CC(=O)N1CCC(C2=NC=CC3=C2C=CO3)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([N:4]1[CH2:9][CH:8]=[C:7]([C:10]2[C:15]3[CH:16]=[CH:17][O:18][C:14]=3[CH:13]=[CH:12][N:11]=2)[CH2:6][CH2:5]1)(=[O:3])[CH3:2].C([O-])=O.[NH4+]>CO.[Pd]>[C:1]([N:4]1[CH2:9][CH2:8][CH:7]([C:10]2[C:15]3[CH:16]=[CH:17][O:18][C:14]=3[CH:13]=[CH:12][N:11]=2)[CH2:6][CH2:5]1)(=[O:3])[CH3:2]"]}
{"input": "CC(=O)N1CCN(C(=O)[NH+]2C=CN(C)C2)CC1.CCN(CC)CC.COC1=NC=C(N2CCC3=NC=NC(O[C@H]4CCNC4)=C3C2)C=C1C(F)(F)F.Cl.ClCCl.[I-]", "output": "COC1=NC=C(N2CCC3=NC=NC(O[C@H]4CCN(C(=O)N5CCN(C(C)=O)CC5)C4)=C3C2)C=C1C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.Cl.[CH3:3][O:4][C:5]1[N:10]=[CH:9][C:8]([N:11]2[CH2:26][CH2:25][C:14]3[N:15]=[CH:16][N:17]=[C:18]([O:19][C@H:20]4[CH2:24][CH2:23][NH:22][CH2:21]4)[C:13]=3[CH2:12]2)=[CH:7][C:6]=1[C:27]([F:30])([F:29])[F:28].C(N(CC)CC)C.[I-].[C:39]([N:42]1[CH2:47][CH2:46][N:45]([C:48]([NH+]2C=CN(C)C2)=[O:49])[CH2:44][CH2:43]1)(=[O:41])[CH3:40]>C(Cl)Cl>[CH3:3][O:4][C:5]1[N:10]=[CH:9][C:8]([N:11]2[CH2:26][CH2:25][C:14]3[N:15]=[CH:16][N:17]=[C:18]([O:19][C@H:20]4[CH2:24][CH2:23][N:22]([C:48]([N:45]5[CH2:46][CH2:47][N:42]([C:39](=[O:41])[CH3:40])[CH2:43][CH2:44]5)=[O:49])[CH2:21]4)[C:13]=3[CH2:12]2)=[CH:7][C:6]=1[C:27]([F:30])([F:28])[F:29]"]}
{"input": "CC1=CC(N(C)S(=O)(=O)C2=CC=CS2)=C2NC(C(=O)NCC(/C=N/O)SCC3=CC=CC=C3)=CC2=C1.CN(C)C=O.Cl.ClC1=NC(Cl)=NC(Cl)=N1", "output": "CC1=CC(N(C)S(=O)(=O)C2=CC=CS2)=C2NC(C(=O)NCC(C#N)SCC3=CC=CC=C3)=CC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([S:8][CH:9](/[CH:34]=[N:35]/O)[CH2:10][NH:11][C:12]([C:14]1[NH:15][C:16]2[C:21]([CH:22]=1)=[CH:20][C:19]([CH3:23])=[CH:18][C:17]=2[N:24]([CH3:33])[S:25]([C:28]1[S:29][CH:30]=[CH:31][CH:32]=1)(=[O:27])=[O:26])=[O:13])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.N1C(Cl)=NC(Cl)=NC=1Cl.Cl>CN(C)C=O>[CH2:1]([S:8][CH:9]([C:34]#[N:35])[CH2:10][NH:11][C:12]([C:14]1[NH:15][C:16]2[C:21]([CH:22]=1)=[CH:20][C:19]([CH3:23])=[CH:18][C:17]=2[N:24]([CH3:33])[S:25]([C:28]1[S:29][CH:30]=[CH:31][CH:32]=1)(=[O:27])=[O:26])=[O:13])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "COC(=O)C1=CC2=C(C=C1O)NC(NC1=C(Cl)C=CC=C1Cl)=N2.O=S(=O)(O)O.O=[N+]([O-])[O-].[K+]", "output": "COC(=O)C1=CC2=C(NC(NC3=C(Cl)C=CC=C3Cl)=N2)C([N+](=O)[O-])=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Cl:8])[C:3]=1[NH:9][C:10]1[NH:14][C:13]2[CH:15]=[C:16]([OH:23])[C:17]([C:19]([O:21][CH3:22])=[O:20])=[CH:18][C:12]=2[N:11]=1.OS(O)(=O)=O.[N+:29]([O-])([O-:31])=[O:30].[K+]>>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Cl:8])[C:3]=1[NH:9][C:10]1[NH:14][C:13]2[C:15]([N+:29]([O-:31])=[O:30])=[C:16]([OH:23])[C:17]([C:19]([O:21][CH3:22])=[O:20])=[CH:18][C:12]=2[N:11]=1"]}
{"input": "CCC1=NC(C2=CC=C(C#N)C=C2)=CN1C1=CC=C(CCNC(=O)OC2=CC=CC=C2)C=C1.NS(=O)(=O)C1=CC=CC=C1Cl", "output": "CCC1=NC(C2=CC=C(C#N)C=C2)=CN1C1=CC=C(CCNC(=O)NS(=O)(=O)C2=CC=CC=C2Cl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH:8]=[CH:7][C:6]([C:9]2[N:10]=[C:11]([CH2:32][CH3:33])[N:12]([C:14]3[CH:19]=[CH:18][C:17]([CH2:20][CH2:21][NH:22][C:23](=O)[O:24]C4C=CC=CC=4)=[CH:16][CH:15]=3)[CH:13]=2)=[CH:5][CH:4]=1)#[N:2].[Cl:34][C:35]1[CH:40]=[CH:39][CH:38]=[CH:37][C:36]=1[S:41]([NH2:44])(=[O:43])=[O:42]>>[Cl:34][C:35]1[CH:40]=[CH:39][CH:38]=[CH:37][C:36]=1[S:41]([NH:44][C:23]([NH:22][CH2:21][CH2:20][C:17]1[CH:16]=[CH:15][C:14]([N:12]2[CH:13]=[C:9]([C:6]3[CH:7]=[CH:8][C:3]([C:1]#[N:2])=[CH:4][CH:5]=3)[N:10]=[C:11]2[CH2:32][CH3:33])=[CH:19][CH:18]=1)=[O:24])(=[O:43])=[O:42]"]}
{"input": "CC1=CC=CC2=C1NC(=O)C2(C)C.ClCCOC1CCCCO1", "output": "CC1=CC=CC2=C1N(CCO)C(=O)C2(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:13])[C:10]2[C:5](=[C:6]([CH3:11])[CH:7]=[CH:8][CH:9]=2)[NH:4][C:3]1=[O:12].Cl[CH2:15][CH2:16][O:17]C1CCCCO1>>[OH:17][CH2:16][CH2:15][N:4]1[C:5]2[C:10](=[CH:9][CH:8]=[CH:7][C:6]=2[CH3:11])[C:2]([CH3:13])([CH3:1])[C:3]1=[O:12]"]}
{"input": "CC#N.COCCBr.Cl.FC1=C(C2CCNCC2)C=CC=C1C(F)(F)F.O=C([O-])[O-].[K+]", "output": "COCCN1CCC(C2=CC=CC(C(F)(F)F)=C2F)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[C:7]([C:8]([F:11])([F:10])[F:9])=[CH:6][CH:5]=[CH:4][C:3]=1[CH:12]1[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]1.C(=O)([O-])[O-].[K+].[K+].Br[CH2:25][CH2:26][O:27][CH3:28].Cl>C(#N)C>[F:1][C:2]1[C:7]([C:8]([F:9])([F:10])[F:11])=[CH:6][CH:5]=[CH:4][C:3]=1[CH:12]1[CH2:17][CH2:16][N:15]([CH2:25][CH2:26][O:27][CH3:28])[CH2:14][CH2:13]1"]}
{"input": "FC1=CC=CC=C1CN1N=C(C2=CC=CO2)C2=CC=CN=C21.O=S(Cl)Cl", "output": "O=S(Cl)C1=CC=C(C2=NN(CC3=CC=CC=C3F)C3=NC=CC=C23)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:22]=[CH:21][CH:20]=[CH:19][C:3]=1[CH2:4][N:5]1[C:9]2=[N:10][CH:11]=[CH:12][CH:13]=[C:8]2[C:7]([C:14]2[O:15][CH:16]=[CH:17][CH:18]=2)=[N:6]1.[S:23](Cl)([Cl:25])=[O:24]>>[F:1][C:2]1[CH:22]=[CH:21][CH:20]=[CH:19][C:3]=1[CH2:4][N:5]1[C:9]2=[N:10][CH:11]=[CH:12][CH:13]=[C:8]2[C:7]([C:14]2[O:15][C:16]([S:23]([Cl:25])=[O:24])=[CH:17][CH:18]=2)=[N:6]1"]}
{"input": "O=C([O-])[O-].O=S(=O)(O)O.OCCN(CCO)C1=CC(Br)=CC=C1O.[Na+]", "output": "OC1=CC=C(Br)C=C1N1CCOCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[CH:6][C:5]([OH:8])=[C:4]([N:9]([CH2:13][CH2:14][OH:15])[CH2:10][CH2:11]O)[CH:3]=1.C(=O)([O-])[O-].[Na+].[Na+]>S(=O)(=O)(O)O>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([OH:8])=[C:4]([N:9]2[CH2:10][CH2:11][O:15][CH2:14][CH2:13]2)[CH:3]=1"]}
{"input": "CN(C)C1=CC=C(CC(=O)O)C=C1.NN1N=C(C(F)(F)F)C2=CC=CC=C2C1=O", "output": "CN(C)C1=CC=C(CC(=O)NN2N=C(C(F)(F)F)C3=CC=CC=C3C2=O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][N:2]1[N:11]=[C:10]([C:12]([F:15])([F:14])[F:13])[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3]1=[O:16].[CH3:17][N:18]([CH3:29])[C:19]1[CH:24]=[CH:23][C:22]([CH2:25][C:26](O)=[O:27])=[CH:21][CH:20]=1>>[CH3:29][N:18]([CH3:17])[C:19]1[CH:24]=[CH:23][C:22]([CH2:25][C:26]([NH:1][N:2]2[N:11]=[C:10]([C:12]([F:15])([F:13])[F:14])[C:9]3[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=3)[C:3]2=[O:16])=[O:27])=[CH:21][CH:20]=1"]}
{"input": "CCS(=O)(=O)N[C@H](C(=O)NCCC1=CC=C(O)C(OC)=C1)C(C)C.CO.C[O-].ClCC1=CC=C(Cl)S1.[Na+].[OH-]", "output": "CCS(=O)(=O)N[C@H](C(=O)NCCC1=CC=C(OCC2=CC=C(Cl)S2)C(OC)=C1)C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][CH2:9][NH:10][C:11](=[O:22])[C@@H:12]([NH:16][S:17]([CH2:20][CH3:21])(=[O:19])=[O:18])[CH:13]([CH3:15])[CH3:14])=[CH:4][C:3]=1[O:23][CH3:24].[Cl:25][C:26]1[S:27][C:28]([CH2:31]Cl)=[CH:29][CH:30]=1.C[O-].[Na+].[OH-].[Na+]>CO>[Cl:25][C:26]1[S:27][C:28]([CH2:31][O:1][C:2]2[CH:7]=[CH:6][C:5]([CH2:8][CH2:9][NH:10][C:11](=[O:22])[C@@H:12]([NH:16][S:17]([CH2:20][CH3:21])(=[O:19])=[O:18])[CH:13]([CH3:14])[CH3:15])=[CH:4][C:3]=2[O:23][CH3:24])=[CH:29][CH:30]=1"]}
{"input": "CC(C)=O.CCCCCC(O)C1=NC=C(S(N)(=O)=O)S1.O=S(=O)(O)O.O=[Cr](=O)=O", "output": "CCCCCC(=O)C1=NC=C(S(N)(=O)=O)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CC(C)=O.OS(O)(=O)=O.O=[Cr](=O)=O.[OH:14][CH:15]([C:21]1[S:22][C:23]([S:26]([NH2:29])(=[O:28])=[O:27])=[CH:24][N:25]=1)[CH2:16][CH2:17][CH2:18][CH2:19][CH3:20]>CC(C)=O>[C:15]([C:21]1[S:22][C:23]([S:26]([NH2:29])(=[O:28])=[O:27])=[CH:24][N:25]=1)(=[O:14])[CH2:16][CH2:17][CH2:18][CH2:19][CH3:20]"]}
{"input": "CO.COC1=CC=C(/C=C/C(C)=O)C=C1.O.O=CC1=CC=C(C(F)(F)F)C=C1.[Na+].[OH-]", "output": "COC1=CC=C(/C=C/C(=O)/C=C/C2=CC=C(C(F)(F)F)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6](/[CH:9]=[CH:10]/[C:11](=[O:13])[CH3:12])=[CH:5][CH:4]=1.[OH-].[Na+].[F:16][C:17]([F:27])([F:26])[C:18]1[CH:25]=[CH:24][C:21]([CH:22]=O)=[CH:20][CH:19]=1>CO.O>[F:16][C:17]([F:26])([F:27])[C:18]1[CH:19]=[CH:20][C:21](/[CH:22]=[CH:12]/[C:11](=[O:13])/[CH:10]=[CH:9]/[C:6]2[CH:7]=[CH:8][C:3]([O:2][CH3:1])=[CH:4][CH:5]=2)=[CH:24][CH:25]=1"]}
{"input": "CC(C)(C)OC(=O)N1CCC(C2=CC=C(O)C=C2)C(O)C1.CC1=CC=C(S(=O)(=O)OCCCOC2CCCCC2)C=C1", "output": "CC(C)(C)OC(=O)N1CCC(C2=CC=C(OCCCOC3CCCCC3)C=C2)C(O)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH:2]1[CH:7]([C:8]2[CH:13]=[CH:12][C:11]([OH:14])=[CH:10][CH:9]=2)[CH2:6][CH2:5][N:4]([C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O:16])[CH2:3]1.C1(C)C=CC(S(O[CH2:32][CH2:33][CH2:34][O:35][CH:36]2[CH2:41][CH2:40][CH2:39][CH2:38][CH2:37]2)(=O)=O)=CC=1>>[CH:36]1([O:35][CH2:34][CH2:33][CH2:32][O:14][C:11]2[CH:10]=[CH:9][C:8]([CH:7]3[CH2:6][CH2:5][N:4]([C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O:16])[CH2:3][CH:2]3[OH:1])=[CH:13][CH:12]=2)[CH2:41][CH2:40][CH2:39][CH2:38][CH2:37]1"]}
{"input": "CN1C(C(=O)OC2=CC=CC=C2)=CN=C1CN1CCCC1.COC1=CC=C(N2CCOCC2)C2=C1N=C(N)S2", "output": "COC1=CC=C(N2CCOCC2)C2=C1N=C(NC(=O)C1=CN=C(CN3CCCC3)N1C)S2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[C:8]2[N:9]=[C:10]([NH2:12])[S:11][C:7]=2[C:6]([N:13]2[CH2:18][CH2:17][O:16][CH2:15][CH2:14]2)=[CH:5][CH:4]=1.C1([O:25][C:26]([C:28]2[N:29]([CH3:39])[C:30]([CH2:33][N:34]3[CH2:38][CH2:37][CH2:36][CH2:35]3)=[N:31][CH:32]=2)=O)C=CC=CC=1>>[CH3:1][O:2][C:3]1[C:8]2[N:9]=[C:10]([NH:12][C:26]([C:28]3[N:29]([CH3:39])[C:30]([CH2:33][N:34]4[CH2:38][CH2:37][CH2:36][CH2:35]4)=[N:31][CH:32]=3)=[O:25])[S:11][C:7]=2[C:6]([N:13]2[CH2:18][CH2:17][O:16][CH2:15][CH2:14]2)=[CH:5][CH:4]=1"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1=NN=C(Br)S1.COCCOC.C[C@@H](OC1=CC(B2OC(C)(C)C(C)(C)O2)=CC2=C1N(C1CC1)C=N2)[C@H]1CNC(=O)C1.ClCCl.N#N.O=C([O-])[O-].[Na+]", "output": "CC1=NN=C(C2=CC(O[C@H](C)[C@H]3CNC(=O)C3)=C3C(=C2)N=CN3C2CC2)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([N:4]2[C:8]3[C:9]([O:22][C@@H:23]([C@H:25]4[CH2:29][NH:28][C:27](=[O:30])[CH2:26]4)[CH3:24])=[CH:10][C:11](B4OC(C)(C)C(C)(C)O4)=[CH:12][C:7]=3[N:6]=[CH:5]2)[CH2:3][CH2:2]1.Br[C:32]1[S:33][C:34]([CH3:37])=[N:35][N:36]=1.C([O-])([O-])=O.[Na+].[Na+].N#N>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.C(Cl)Cl.COCCOC>[CH:1]1([N:4]2[C:8]3[C:9]([O:22][C@@H:23]([C@H:25]4[CH2:29][NH:28][C:27](=[O:30])[CH2:26]4)[CH3:24])=[CH:10][C:11]([C:32]4[S:33][C:34]([CH3:37])=[N:35][N:36]=4)=[CH:12][C:7]=3[N:6]=[CH:5]2)[CH2:3][CH2:2]1"]}
{"input": "CCC1=C[N+]([O-])=C(CC)C(C2=CC=C(OC)C=C2OC)=N1.O=P(Cl)(Cl)Cl", "output": "CCC1=NC(C2=CC=C(OC)C=C2OC)=C(CC)N=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:8]=[C:7]([O:9][CH3:10])[CH:6]=[CH:5][C:4]=1[C:11]1[C:12]([CH2:20][CH3:21])=[N+:13]([O-])[CH:14]=[C:15]([CH2:17][CH3:18])[N:16]=1.O=P(Cl)(Cl)[Cl:24]>>[Cl:24][C:14]1[C:15]([CH2:17][CH3:18])=[N:16][C:11]([C:4]2[CH:5]=[CH:6][C:7]([O:9][CH3:10])=[CH:8][C:3]=2[O:2][CH3:1])=[C:12]([CH2:20][CH3:21])[N:13]=1"]}
{"input": "CC(C)(C)OC(=O)NC1=CC=C(C2=CC=CC=C2F)C=C1NC(=O)CC(=O)C1=CC=CC(C2=CC=CC=N2)=C1.ClCCl.O=C(O)C(F)(F)F", "output": "O=C1CC(C2=CC=CC(C3=CC=CC=N3)=C2)=NC2=CC=C(C3=CC=CC=C3F)C=C2N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(=O)[NH:7][C:8]1[CH:13]=[CH:12][C:11]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=2[F:20])=[CH:10][C:9]=1[NH:21][C:22](=[O:38])[CH2:23][C:24](=O)[C:25]1[CH:30]=[CH:29][CH:28]=[C:27]([C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][N:32]=2)[CH:26]=1)(C)(C)C.C(O)(C(F)(F)F)=O>C(Cl)Cl>[F:20][C:15]1[CH:16]=[CH:17][CH:18]=[CH:19][C:14]=1[C:11]1[CH:12]=[CH:13][C:8]2[N:7]=[C:24]([C:25]3[CH:30]=[CH:29][CH:28]=[C:27]([C:31]4[CH:36]=[CH:35][CH:34]=[CH:33][N:32]=4)[CH:26]=3)[CH2:23][C:22](=[O:38])[NH:21][C:9]=2[CH:10]=1"]}
{"input": "BrC1=NN=CS1.C1=CC=CC=C1.CCOC(CN)OCC", "output": "CCOC(CNC1=NN=CS1)OCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[S:3][CH:4]=[N:5][N:6]=1.[CH2:7]([O:9][CH:10]([O:13][CH2:14][CH3:15])[CH2:11][NH2:12])[CH3:8]>C1C=CC=CC=1>[CH2:7]([O:9][CH:10]([O:13][CH2:14][CH3:15])[CH2:11][NH:12][C:2]1[S:3][CH:4]=[N:5][N:6]=1)[CH3:8]"]}
{"input": "CC1(C)CC(=O)CC(C)(C)C1.C[N+](=O)[O-].NCCN", "output": "CC1(C)C=C(C[N+](=O)[O-])CC(C)(C)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:11])[CH2:7][C:6]([CH3:9])([CH3:8])[CH2:5][C:4](=O)[CH2:3]1.C(N)CN.[N+:16]([CH3:19])([O-:18])=[O:17]>>[N+:16]([CH2:19][C:4]1[CH2:3][C:2]([CH3:11])([CH3:1])[CH2:7][C:6]([CH3:9])([CH3:8])[CH:5]=1)([O-:18])=[O:17]"]}
{"input": "NC1=NC(Cl)=C(Cl)N=C1C=NNC(=O)C1=CC=C(Cl)C=C1.NN.O=C(Cl)C1=CC=C(Cl)C=C1", "output": "NNC(=O)C1=CC=C(Cl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["NC1C(C=[N:11][NH:12][C:13](=[O:21])[C:14]2[CH:19]=[CH:18][C:17]([Cl:20])=[CH:16][CH:15]=2)=NC(Cl)=C(Cl)N=1.ClC1C=CC(C(Cl)=O)=CC=1.NN>>[Cl:20][C:17]1[CH:18]=[CH:19][C:14]([C:13]([NH:12][NH2:11])=[O:21])=[CH:15][CH:16]=1"]}
{"input": "C1=CC=NC=C1.C[C@]12C=CC(=O)C=C1[C@@H](C(F)(F)F)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=S(=O)(Cl)Cl", "output": "C[C@]12C=CC(=O)C(Cl)=C1[C@@H](C(F)(F)F)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:25])([F:24])[C@@H:3]1[C:20]2[C@:15]([CH3:22])([CH:16]=[CH:17][C:18](=[O:21])[CH:19]=2)[C@@H:14]2[C@H:5]([C@H:6]3[C@@:10]([CH2:12][CH2:13]2)([CH3:11])[C:9](=[O:23])[CH2:8][CH2:7]3)[CH2:4]1.S(Cl)([Cl:29])(=O)=O>N1C=CC=CC=1>[Cl:29][C:19]1[C:18](=[O:21])[CH:17]=[CH:16][C@@:15]2([CH3:22])[C:20]=1[C@@H:3]([C:2]([F:24])([F:25])[F:1])[CH2:4][C@@H:5]1[C@@H:14]2[CH2:13][CH2:12][C@@:10]2([CH3:11])[C@H:6]1[CH2:7][CH2:8][C:9]2=[O:23]"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(C)(C)OC(=O)N1C=C(I)C2=CC([N+](=O)[O-])=CC=C21.CCCC[Sn](CCCC)(CCCC)C1=CN=CC(N2CCC(NC(=O)OC(C)(C)C)CC2)=N1.CN(C)C=O", "output": "CC(C)(C)OC(=O)NC1CCN(C2=CN=CC(C3=CN(C(=O)OC(C)(C)C)C4=CC=C([N+](=O)[O-])C=C34)=N2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([N:8]1[C:16]2[C:11](=[CH:12][C:13]([N+:17]([O-:19])=[O:18])=[CH:14][CH:15]=2)[C:10](I)=[CH:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C([Sn](CCCC)(CCCC)[C:26]1[N:31]=[C:30]([N:32]2[CH2:37][CH2:36][CH:35]([NH:38][C:39](=[O:45])[O:40][C:41]([CH3:44])([CH3:43])[CH3:42])[CH2:34][CH2:33]2)[CH:29]=[N:28][CH:27]=1)CCC>CN(C=O)C.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[C:41]([O:40][C:39]([NH:38][CH:35]1[CH2:36][CH2:37][N:32]([C:30]2[N:31]=[C:26]([C:10]3[C:11]4[C:16](=[CH:15][CH:14]=[C:13]([N+:17]([O-:19])=[O:18])[CH:12]=4)[N:8]([C:6]([O:5][C:1]([CH3:4])([CH3:3])[CH3:2])=[O:7])[CH:9]=3)[CH:27]=[N:28][CH:29]=2)[CH2:33][CH2:34]1)=[O:45])([CH3:44])([CH3:42])[CH3:43]"]}
{"input": "CN(C)C(=O)COC(=O)C1=C(O)C=CC2=CC(C#N)=CC=C12.CO.Cl.N", "output": "CN(C)C(=O)COC(=O)C1=C(O)C=CC2=CC(C(=N)N)=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[C:9]([C:13]([O:15][CH2:16][C:17](=[O:21])[N:18]([CH3:20])[CH3:19])=[O:14])=[C:8]([OH:22])[CH:7]=[CH:6]2)#[N:2].[ClH:23].[NH3:24]>CO>[ClH:23].[C:1]([C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[C:9]([C:13]([O:15][CH2:16][C:17](=[O:21])[N:18]([CH3:19])[CH3:20])=[O:14])=[C:8]([OH:22])[CH:7]=[CH:6]2)(=[NH:24])[NH2:2]"]}
{"input": "CC(C)(C)OC(=O)N1CCC(N2N=CC3=C(Cl)N=CN=C32)CC1.CN(C)C=O.CN(C)S(=O)(=O)C1=CC=C(O)C=C1.O=C([O-])[O-].[K+].[Na+]", "output": "CN(C)S(=O)(=O)C1=CC=C(OC2=NC=NC3=C2C=NN3C2CCN(C(=O)OC(C)(C)C)CC2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([N:11]([CH3:13])[CH3:12])(=[O:10])=[O:9])=[CH:4][CH:3]=1.[C:14]([O:18][C:19]([N:21]1[CH2:26][CH2:25][CH:24]([N:27]2[C:31]3=[N:32][CH:33]=[N:34][C:35](Cl)=[C:30]3[CH:29]=[N:28]2)[CH2:23][CH2:22]1)=[O:20])([CH3:17])([CH3:16])[CH3:15].C(=O)([O-])[O-].[K+].[K+].C(=O)([O-])[O-].[Na+].[Na+]>CN(C)C=O>[C:14]([O:18][C:19]([N:21]1[CH2:22][CH2:23][CH:24]([N:27]2[C:31]3=[N:32][CH:33]=[N:34][C:35]([O:1][C:2]4[CH:7]=[CH:6][C:5]([S:8](=[O:10])(=[O:9])[N:11]([CH3:13])[CH3:12])=[CH:4][CH:3]=4)=[C:30]3[CH:29]=[N:28]2)[CH2:25][CH2:26]1)=[O:20])([CH3:17])([CH3:15])[CH3:16]"]}
{"input": "C#CC(O)(C1=CC=CC=C1)C1=CC=C(N(CC)CC)C=C1.CC1=CC=CC=C1.COC(=O)C1=CC(O)=C2C=CC=CC2=C1O", "output": "CCN(CC)C1=CC=C(C2(C3=CC=CC=C3)C=CC3=C(C(=O)OC)C(O)=C4C=CC=CC4=C3O2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]([OH:12])=[CH:4][C:3]=1[C:13]([O:15][CH3:16])=[O:14].[CH2:17]([N:19]([CH2:36][CH3:37])[C:20]1[CH:25]=[CH:24][C:23]([C:26]([C:30]2[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=2)(O)[C:27]#[CH:28])=[CH:22][CH:21]=1)[CH3:18]>C1(C)C=CC=CC=1>[CH2:36]([N:19]([CH2:17][CH3:18])[C:20]1[CH:25]=[CH:24][C:23]([C:26]2([C:30]3[CH:31]=[CH:32][CH:33]=[CH:34][CH:35]=3)[O:12][C:5]3[C:6]4[C:11]([C:2]([OH:1])=[C:3]([C:13]([O:15][CH3:16])=[O:14])[C:4]=3[CH:28]=[CH:27]2)=[CH:10][CH:9]=[CH:8][CH:7]=4)=[CH:22][CH:21]=1)[CH3:37]"]}
{"input": "CN.CN1N=C(C2=CC=C(Cl)C=C2)C=CC1=O.O=S(=O)(O)Cl", "output": "CNS(=O)(=O)C1=CC(C2=NN(C)C(=O)C=C2)=CC=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[C:7](=[O:8])[CH:6]=[CH:5][C:4]([C:9]2[CH:14]=[CH:13][C:12]([Cl:15])=[CH:11][CH:10]=2)=[N:3]1.Cl[S:17]([OH:20])(=O)=[O:18].[CH3:21][NH2:22]>>[Cl:15][C:12]1[CH:13]=[CH:14][C:9]([C:4]2[CH:5]=[CH:6][C:7](=[O:8])[N:2]([CH3:1])[N:3]=2)=[CH:10][C:11]=1[S:17]([NH:22][CH3:21])(=[O:20])=[O:18]"]}
{"input": "CC1=CC=C(NC(=O)C2=CC=C3N=C(C4=C(C)C=C(OC[C@@H]5COC(C)(C)O5)C=C4C)NC3=C2)C=C1C.CCOC(C)=O.CO.Cl.O.[Na+].[OH-]", "output": "CC1=CC=C(NC(=O)C2=CC=C3N=C(C4=C(C)C=C(OC[C@@H](O)CO)C=C4C)NC3=C2)C=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:3]=[C:4]([NH:9][C:10]([C:12]2[CH:37]=[CH:36][C:15]3[N:16]=[C:17]([C:19]4[C:24]([CH3:25])=[CH:23][C:22]([O:26][CH2:27][C@@H:28]5[CH2:32][O:31]C(C)(C)[O:29]5)=[CH:21][C:20]=4[CH3:35])[NH:18][C:14]=3[CH:13]=2)=[O:11])[CH:5]=[CH:6][C:7]=1[CH3:8].Cl.[OH-].[Na+].O>CO.CCOC(C)=O>[CH3:1][C:2]1[CH:3]=[C:4]([NH:9][C:10]([C:12]2[CH:37]=[CH:36][C:15]3[N:16]=[C:17]([C:19]4[C:20]([CH3:35])=[CH:21][C:22]([O:26][CH2:27][C@@H:28]([OH:29])[CH2:32][OH:31])=[CH:23][C:24]=4[CH3:25])[NH:18][C:14]=3[CH:13]=2)=[O:11])[CH:5]=[CH:6][C:7]=1[CH3:8]"]}
{"input": "C=CCN1C=NC2=C1C(=O)NC(N)=N2.CC(=O)O.O.O=N[O-].[Na+]", "output": "C=CCN1C=NC2=C1C(=O)NC(=O)N2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["N[C:2]1[NH:3][C:4](=[O:14])[C:5]2[N:6]([CH2:11][CH:12]=[CH2:13])[CH:7]=[N:8][C:9]=2[N:10]=1.N([O-])=[O:16].[Na+]>CC(O)=O.O>[CH2:11]([N:6]1[C:5]2[C:4](=[O:14])[NH:3][C:2](=[O:16])[NH:10][C:9]=2[N:8]=[CH:7]1)[CH:12]=[CH2:13]", "[CH2:1]([N:4]1[C:12]2[C:11](=[O:13])[NH:10][C:9](N)=[N:8][C:7]=2[N:6]=[CH:5]1)[CH:2]=[CH2:3].N([O-])=[O:16].[Na+]>C(O)(=O)C.O>[CH2:1]([N:4]1[C:12]2[C:11](=[O:13])[NH:10][C:9](=[O:16])[NH:8][C:7]=2[N:6]=[CH:5]1)[CH:2]=[CH2:3]"]}
{"input": "CNC1=C(N)C=NC2=CC=C(C)C=C12.Cl.O=C(O)C(F)(F)F.[NH4+].[OH-]", "output": "CC1=CC=C2N=CC3=C(C2=C1)N(C)C(C(F)(F)F)=N3", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[NH2:2][C:3]1[CH:4]=[N:5][C:6]2[C:11]([C:12]=1[NH:13][CH3:14])=[CH:10][C:9]([CH3:15])=[CH:8][CH:7]=2.[F:16][C:17]([F:22])([F:21])[C:18](O)=O.[OH-].[NH4+]>Cl>[CH3:14][N:13]1[C:12]2[C:11]3[CH:10]=[C:9]([CH3:15])[CH:8]=[CH:7][C:6]=3[N:5]=[CH:4][C:3]=2[N:2]=[C:18]1[C:17]([F:22])([F:21])[F:16]"]}
{"input": "CO.O=[N+]([O-])C1=CC=C(S(=O)(=O)C2=CC=C(F)C=C2)C=C1.[Rh]", "output": "NC1=CC=C(S(=O)(=O)C2=CC=C(F)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([S:10]([C:13]2[CH:18]=[CH:17][C:16]([F:19])=[CH:15][CH:14]=2)(=[O:12])=[O:11])=[CH:6][CH:5]=1)([O-])=O>CO.[Rh]>[F:19][C:16]1[CH:17]=[CH:18][C:13]([S:10]([C:7]2[CH:8]=[CH:9][C:4]([NH2:1])=[CH:5][CH:6]=2)(=[O:12])=[O:11])=[CH:14][CH:15]=1"]}
{"input": "CC(C)OC1=CC=C(C2=NC(C3=CC=CC4=C3CCC[C@H]4N)=NO2)C=C1C#N.COC(=O)CS(=O)(=O)Cl.Cl.ClCCl", "output": "COC(=O)CS(=O)(=O)N[C@@H]1CCCC2=C(C3=NOC(C4=CC=C(OC(C)C)C(C#N)=C4)=N3)C=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[NH2:2][C@@H:3]1[CH2:12][CH2:11][CH2:10][C:9]2[C:8]([C:13]3[N:17]=[C:16]([C:18]4[CH:19]=[CH:20][C:21]([O:26][CH:27]([CH3:29])[CH3:28])=[C:22]([CH:25]=4)[C:23]#[N:24])[O:15][N:14]=3)=[CH:7][CH:6]=[CH:5][C:4]1=2.[CH3:30][O:31][C:32](=[O:38])[CH2:33][S:34](Cl)(=[O:36])=[O:35]>C(Cl)Cl>[C:23]([C:22]1[CH:25]=[C:18]([C:16]2[O:15][N:14]=[C:13]([C:8]3[CH:7]=[CH:6][CH:5]=[C:4]4[C:9]=3[CH2:10][CH2:11][CH2:12][C@H:3]4[NH:2][S:34]([CH2:33][C:32]([O:31][CH3:30])=[O:38])(=[O:36])=[O:35])[N:17]=2)[CH:19]=[CH:20][C:21]=1[O:26][CH:27]([CH3:29])[CH3:28])#[N:24]"]}
{"input": "CC1(C)OC[C@@H](C(=O)Cl)O1.CCN(C(C)C)C(C)C.COC1=CC=C(C2CNCC2(C)C(C)O)C=C1O.ClCCl", "output": "COC1=CC=C([C@@H]2CN(C(=O)[C@H]3COC(C)(C)O3)C[C@@]2(C)[C@@H](C)O)C=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH:2]([C:4]1([CH3:18])[CH2:8][NH:7][CH2:6][CH:5]1[C:9]1[CH:10]=[CH:11][C:12]([O:16][CH3:17])=[C:13]([OH:15])[CH:14]=1)[CH3:3].CCN(C(C)C)C(C)C.[CH3:28][C:29]1([CH3:37])[O:33][C@H:32]([C:34](Cl)=[O:35])[CH2:31][O:30]1>C(Cl)Cl>[CH3:28][C:29]1([CH3:37])[O:33][C@@H:32]([C:34]([N:7]2[CH2:6][C@@H:5]([C:9]3[CH:10]=[CH:11][C:12]([O:16][CH3:17])=[C:13]([OH:15])[CH:14]=3)[C@@:4]([C@H:2]([OH:1])[CH3:3])([CH3:18])[CH2:8]2)=[O:35])[CH2:31][O:30]1"]}
{"input": "CC1=CC(Cl)=NC(C2=CC=CC=N2)=N1.CCOC1=CC=CC(N)=C1", "output": "CCOC1=CC=CC(NC2=CC(C)=NC(C3=CC=CC=N3)=N2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:7]=[C:6]([CH3:8])[N:5]=[C:4]([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][N:10]=2)[N:3]=1.[CH3:15][CH2:16][O:17][C:18]1[CH:23]=[CH:22][CH:21]=[C:20]([NH2:24])[CH:19]=1>>[CH2:16]([O:17][C:18]1[CH:19]=[C:20]([CH:21]=[CH:22][CH:23]=1)[NH:24][C:2]1[CH:7]=[C:6]([CH3:8])[N:5]=[C:4]([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][N:10]=2)[N:3]=1)[CH3:15]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(=O)NC1=CC=C(CCO)C=C1.CCOC(=O)/N=N/C(=O)OCC.COCCOC.O=C1NC(=O)C(CC2=CC=C([N+](=O)[O-])C=C2)N1", "output": "CC(=O)NC1=CC=C(CCN2C(=O)NC(CC3=CC=C([N+](=O)[O-])C=C3)C2=O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CCOC(/N=N/C(OCC)=O)=O.[N+:13]([C:16]1[CH:29]=[CH:28][C:19]([CH2:20][CH:21]2[C:25](=[O:26])[NH:24][C:23](=[O:27])[NH:22]2)=[CH:18][CH:17]=1)([O-:15])=[O:14].O[CH2:31][CH2:32][C:33]1[CH:42]=[CH:41][C:36]([NH:37][C:38](=[O:40])[CH3:39])=[CH:35][CH:34]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>COCCOC>[N+:13]([C:16]1[CH:29]=[CH:28][C:19]([CH2:20][CH:21]2[C:25](=[O:26])[N:24]([CH2:31][CH2:32][C:33]3[CH:42]=[CH:41][C:36]([NH:37][C:38](=[O:40])[CH3:39])=[CH:35][CH:34]=3)[C:23](=[O:27])[NH:22]2)=[CH:18][CH:17]=1)([O-:15])=[O:14]"]}
{"input": "CCCCCCCCCCCCC1=NN(C(C(=O)OCC)C2=CC=CC=C2)N=C1.CCO.[Na+].[OH-]", "output": "CCCCCCCCCCCCC1=NN(C(C(=O)O)C2=CC=CC=C2)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH-].[Na+].[CH2:3]([C:15]1[CH:19]=[N:18][N:17]([CH:20]([C:26]2[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=2)[C:21]([O:23]CC)=[O:22])[N:16]=1)[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH3:14]>C(O)C>[CH2:3]([C:15]1[CH:19]=[N:18][N:17]([CH:20]([C:26]2[CH:27]=[CH:28][CH:29]=[CH:30][CH:31]=2)[C:21]([OH:23])=[O:22])[N:16]=1)[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH3:14]"]}
{"input": "CCN(CC)CC.CCOC(=O)C1=CC=C(N2C(=O)C(C)CC2O)C(N)=C1.CCOC(C)=O.CN(C)C=O.CSC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C", "output": "CCOC(=O)C1=CC=C(N2C(=O)CCC2CO)C(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[C:6]([C:8]([O:10][CH2:11][CH3:12])=[O:9])[CH:5]=[CH:4][C:3]=1[N:13]1[CH:17]([OH:18])[CH2:16][CH:15](C)[C:14]1=O.[C:21]([O:25][C:26]([NH:28][C:29](=[N:32][C:33]([O:35][C:36]([CH3:39])([CH3:38])[CH3:37])=[O:34])SC)=[O:27])([CH3:24])([CH3:23])[CH3:22].C(N(CC)CC)C.[C:47](OCC)(=[O:49])C>CN(C)C=O>[C:21]([O:25][C:26]([NH:28][C:29]([NH:1][C:2]1[CH:7]=[C:6]([C:8]([O:10][CH2:11][CH3:12])=[O:9])[CH:5]=[CH:4][C:3]=1[N:13]1[CH:14]([CH2:47][OH:49])[CH2:15][CH2:16][C:17]1=[O:18])=[N:32][C:33]([O:35][C:36]([CH3:39])([CH3:38])[CH3:37])=[O:34])=[O:27])([CH3:24])([CH3:23])[CH3:22]"]}
{"input": "C1=CC2(CCNCC2)C2=CC=CC=C12.CCN(CC)CC.ClCCl.O=C=NC1C2CC3CC(C2)CC1C3", "output": "O=C(NC1C2CC3CC(C2)CC1C3)N1CCC2(C=CC3=CC=CC=C32)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH2:6][CH2:5][C:4]2([C:14]3[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=3)[CH:8]=[CH:7]2)[CH2:3][CH2:2]1.[CH:15]12[CH2:24][CH:19]3[CH2:20][CH:21]([CH2:23][CH:17]([CH2:18]3)[CH:16]1[N:25]=[C:26]=[O:27])[CH2:22]2>C(Cl)Cl.C(N(CC)CC)C>[CH:17]12[CH2:23][CH:21]3[CH2:20][CH:19]([CH2:24][CH:15]([CH2:22]3)[CH:16]1[NH:25][C:26]([N:1]1[CH2:6][CH2:5][C:4]3([C:14]4[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=4)[CH:8]=[CH:7]3)[CH2:3][CH2:2]1)=[O:27])[CH2:18]2"]}
{"input": "CC1=CC=CC=C1.CN(C)CCN1C(=O)C2=C3C(=C4C=CC=C(N)C4=CC3=CC=C2)C1=O.CO.ClCCl.O=CC1=CC(O)=CC=C1O", "output": "CN(C)CCN1C(=O)C2=C3C(=C4C=CC=C(/N=C\\C5=CC(O)=CC=C5O)C4=CC3=CC=C2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:7]2=[CH:8][C:9]3[C:10]4[C:15]([C:14](=[O:16])[N:13]([CH2:17][CH2:18][N:19]([CH3:21])[CH3:20])[C:12](=[O:22])[C:11]=4[CH:23]=[CH:24][CH:25]=3)=[C:6]2[CH:5]=[CH:4][CH:3]=1.C1(C)C=CC=CC=1.[OH:33][C:34]1[CH:41]=[CH:40][C:39]([OH:42])=[CH:38][C:35]=1[CH:36]=O>C(Cl)Cl.CO>[OH:33][C:34]1[CH:41]=[CH:40][C:39]([OH:42])=[CH:38][C:35]=1/[CH:36]=[N:1]\\[C:2]1[C:7]2=[CH:8][C:9]3[C:10]4[C:15]([C:14](=[O:16])[N:13]([CH2:17][CH2:18][N:19]([CH3:20])[CH3:21])[C:12](=[O:22])[C:11]=4[CH:23]=[CH:24][CH:25]=3)=[C:6]2[CH:5]=[CH:4][CH:3]=1"]}
{"input": "C=CCC[Si](C)(C1=CC=CC=C1)C(CC(C)C)N=[N+]=[N-].CCN(CC)CC.CCOCC.ClCCl.O=C(Cl)C1=CC=CC=C1.[Al+3].[H-].[Li+]", "output": "C=CCC[Si](C)(C1=CC=CC=C1)C(CC(C)C)NC(=O)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]([CH:4]([Si:9]([CH2:17][CH2:18][CH:19]=[CH2:20])([CH3:16])[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)[CH2:5][CH:6]([CH3:8])[CH3:7])=[N+]=[N-].[H-].[Al+3].[Li+].[H-].[H-].[H-].[C:27](Cl)(=[O:34])[C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1>C(OCC)C.C(Cl)Cl.CCN(CC)CC>[CH2:17]([Si:9]([CH3:16])([C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)[CH:4]([NH:1][C:27](=[O:34])[C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1)[CH2:5][CH:6]([CH3:8])[CH3:7])[CH2:18][CH:19]=[CH2:20]"]}
{"input": "C1CCOC1.C1COCCO1.COC(=O)C1=CC=C(F)C([N+](=O)[O-])=C1.Cl.N#CCC(N)=O.[H-].[Na+]", "output": "COC(=O)C1=CC=C(C(C#N)C(N)=O)C([N+](=O)[O-])=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:14])[C:4]1[CH:9]=[CH:8][C:7](F)=[C:6]([N+:11]([O-:13])=[O:12])[CH:5]=1.[C:15]([CH2:17][C:18]([NH2:20])=[O:19])#[N:16].[H-].[Na+].Cl.O1CCOCC1>C1COCC1>[CH3:1][O:2][C:3](=[O:14])[C:4]1[CH:9]=[CH:8][C:7]([CH:17]([C:18](=[O:19])[NH2:20])[C:15]#[N:16])=[C:6]([N+:11]([O-:13])=[O:12])[CH:5]=1"]}
{"input": "CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(Cl)Cl.CCN(CC)CC.Cl.NC(=O)CC1=CC=CC(N)=C1.O=CC1=NC2=CC=C(F)C=C2C(=O)N1C1=CC=CC=C1Cl.[Na+]", "output": "CC(=O)NC1=CC=CC(NCC2=NC3=CC=C(F)C=C3C(=O)N2C2=CC=CC=C2Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:17](=[O:18])[C:16]2[C:11](=[CH:12][CH:13]=[C:14]([F:19])[CH:15]=2)[N:10]=[C:9]1C=O.[CH:22]1[CH:27]=[C:26]([NH2:28])[CH:25]=[C:24](CC(N)=O)[CH:23]=1.Cl.[CH2:34]([N:36](CC)CC)C.[C:41]([OH:44])(=O)[CH3:42].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>ClC(Cl)C>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:17](=[O:18])[C:16]2[C:11](=[CH:12][CH:13]=[C:14]([F:19])[CH:15]=2)[N:10]=[C:9]1[CH2:34][NH:36][C:24]1[CH:25]=[C:26]([NH:28][C:41](=[O:44])[CH3:42])[CH:27]=[CH:22][CH:23]=1"]}
{"input": "C=CCOC(=O)N1C[C@@H](SC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C[C@H]1CI.CN(C)C=O.COC(=O)CC(=O)OC.O.O=S(=O)([O-])O.[H-].[K+].[Na+]", "output": "C=CCOC(=O)N1C[C@@H](SC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C[C@@H]1CC(C(=O)OC)C(=O)OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[C:3]([O:10][CH3:11])(=[O:9])[CH2:4][C:5]([O:7][CH3:8])=[O:6].[CH2:12]([O:15][C:16]([N:18]1[CH2:22][C@@H:21]([S:23][C:24]([C:37]2[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=2)([C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=2)[C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)[CH2:20][C@H:19]1[CH2:43]I)=[O:17])[CH:13]=[CH2:14].S([O-])(O)(=O)=O.[K+]>CN(C)C=O.O>[CH2:12]([O:15][C:16]([N:18]1[CH2:22][C@@H:21]([S:23][C:24]([C:37]2[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=2)([C:31]2[CH:32]=[CH:33][CH:34]=[CH:35][CH:36]=2)[C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)[CH2:20][C@@H:19]1[CH2:43][CH:4]([C:3]([O:10][CH3:11])=[O:9])[C:5]([O:7][CH3:8])=[O:6])=[O:17])[CH:13]=[CH2:14]"]}
{"input": "CC(C)(O)CN.O=CC1CCCCC1", "output": "CC1(C)CNC(C2CCCCC2)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]([OH:6])([CH3:5])[CH2:3][NH2:4].[CH:7]1([CH:13]=O)[CH2:12][CH2:11][CH2:10][CH2:9][CH2:8]1>>[CH:7]1([CH:13]2[NH:4][CH2:3][C:2]([CH3:5])([CH3:1])[O:6]2)[CH2:12][CH2:11][CH2:10][CH2:9][CH2:8]1"]}
{"input": "C1CCOC1.COC(=O)C1=NC(SC2=CC=C(NC(=O)C3CC3)C=C2)=NC(NC2=NNC(C)=C2)=C1N.Cl.[Li+].[OH-]", "output": "CC1=CC(NC2=NC(SC3=CC=C(NC(=O)C4CC4)C=C3)=NC(C(=O)O)=C2N)=NN1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([C:4]([NH:6][C:7]2[CH:12]=[CH:11][C:10]([S:13][C:14]3[N:19]=[C:18]([C:20]([O:22]C)=[O:21])[C:17]([NH2:24])=[C:16]([NH:25][C:26]4[CH:30]=[C:29]([CH3:31])[NH:28][N:27]=4)[N:15]=3)=[CH:9][CH:8]=2)=[O:5])[CH2:3][CH2:2]1.[Li+].[OH-].Cl>C1COCC1>[CH:1]1([C:4]([NH:6][C:7]2[CH:8]=[CH:9][C:10]([S:13][C:14]3[N:19]=[C:18]([C:20]([OH:22])=[O:21])[C:17]([NH2:24])=[C:16]([NH:25][C:26]4[CH:30]=[C:29]([CH3:31])[NH:28][N:27]=4)[N:15]=3)=[CH:11][CH:12]=2)=[O:5])[CH2:3][CH2:2]1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CCC(O)C1CCCNC1.CCOC(=O)/N=N/C(=O)OCC.Cl.OC1=CC=CC(C2=NN(C3CCCCO3)C3=CC=C(C4=NN(C(C5=CC=CC=C5)(C5=CC=CC=C5)C5=CC=CC=C5)C=N4)C=C23)=C1", "output": "C1=CC(OCCCC2CCCNC2)=CC(C2=NNC3=CC=C(C4=NC=NN4)C=C23)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[NH:20]1[CH2:25][CH2:24][CH2:23][CH:22]([CH:26](O)[CH2:27][CH3:28])[CH2:21]1.CCOC(/N=N/C(OCC)=O)=O.O1CCCCC1[N:48]1[C:56]2[C:51](=[CH:52][C:53]([C:57]3[N:61]=[CH:60][N:59](C(C4C=CC=CC=4)(C4C=CC=CC=4)C4C=CC=CC=4)[N:58]=3)=[CH:54][CH:55]=2)[C:50]([C:81]2[CH:82]=[C:83]([OH:87])[CH:84]=[CH:85][CH:86]=2)=[N:49]1.Cl>O1CCCC1>[NH:58]1[C:57]([C:53]2[CH:52]=[C:51]3[C:56](=[CH:55][CH:54]=2)[NH:48][N:49]=[C:50]3[C:81]2[CH:86]=[CH:85][CH:84]=[C:83]([O:87][CH2:28][CH2:27][CH2:26][CH:22]3[CH2:23][CH2:24][CH2:25][NH:20][CH2:21]3)[CH:82]=2)=[N:61][CH:60]=[N:59]1"]}
{"input": "C#CC(C)(C)NC1=CC=C(Br)C=C1.CC1=CC=CC=C1.CCOC(C)=O.Cl[Cu].O", "output": "CC1(C)C=CC2=CC(Br)=CC=C2N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][C:9]([CH3:13])([C:11]#[CH:12])[CH3:10])=[CH:4][CH:3]=1.C1(C)C=CC=CC=1.O>[Cu]Cl.CCOC(C)=O>[Br:1][C:2]1[CH:7]=[C:6]2[C:5](=[CH:4][CH:3]=1)[NH:8][C:9]([CH3:13])([CH3:10])[CH:11]=[CH:12]2"]}
{"input": "CCOC(=O)C1=C(CBr)C(C2=CC=CS2)=NO1.CCOC(=O)CNCC1=CC=C(OC)C=C1OC.CCOC(C)=O.CN(C)C=O.O.O=C([O-])[O-].[K+]", "output": "CCOC(=O)CN(CC1=CC=C(OC)C=C1OC)CC1=C(C(=O)OCC)ON=C1C1=CC=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][C:3]1[C:4]([C:13]2[S:14][CH:15]=[CH:16][CH:17]=2)=[N:5][O:6][C:7]=1[C:8]([O:10][CH2:11][CH3:12])=[O:9].[CH2:18]([O:20][C:21](=[O:35])[CH2:22][NH:23][CH2:24][C:25]1[CH:30]=[CH:29][C:28]([O:31][CH3:32])=[CH:27][C:26]=1[O:33][CH3:34])[CH3:19].C(=O)([O-])[O-].[K+].[K+].CCOC(C)=O>CN(C=O)C.O>[CH3:34][O:33][C:26]1[CH:27]=[C:28]([O:31][CH3:32])[CH:29]=[CH:30][C:25]=1[CH2:24][N:23]([CH2:2][C:3]1[C:4]([C:13]2[S:14][CH:15]=[CH:16][CH:17]=2)=[N:5][O:6][C:7]=1[C:8]([O:10][CH2:11][CH3:12])=[O:9])[CH2:22][C:21]([O:20][CH2:18][CH3:19])=[O:35]"]}
{"input": "C1CCOC1.CC(C)NC(C)C.CC1=NC=CC=C1C(=O)O.Cl.FC1=CC=C(CCCBr)C=C1.O.[Li]CCCC", "output": "O=C(O)C1=CC=CN=C1CCCCC1=CC=C(F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Li]CCCC.C(NC(C)C)(C)C.[CH3:13][C:14]1[N:22]=[CH:21][CH:20]=[CH:19][C:15]=1[C:16]([OH:18])=[O:17].Br[CH2:24][CH2:25][CH2:26][C:27]1[CH:32]=[CH:31][C:30]([F:33])=[CH:29][CH:28]=1.Cl>C1COCC1.O>[F:33][C:30]1[CH:31]=[CH:32][C:27]([CH2:26][CH2:25][CH2:24][CH2:13][C:14]2[N:22]=[CH:21][CH:20]=[CH:19][C:15]=2[C:16]([OH:18])=[O:17])=[CH:28][CH:29]=1"]}
{"input": "CC#N.CC1=CC(N)=CC=C1Br.O=C([O-])[O-].O=S(=O)(OCC(F)(F)F)C(F)(F)F.[K+]", "output": "CC1=CC(NCC(F)(F)F)=CC=C1Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(=O)([O-])[O-].[K+].[K+].[F:7][C:8]([F:19])([F:18])[CH2:9]OS(C(F)(F)F)(=O)=O.[Br:20][C:21]1[CH:27]=[CH:26][C:24]([NH2:25])=[CH:23][C:22]=1[CH3:28]>CC#N>[Br:20][C:21]1[CH:27]=[CH:26][C:24]([NH:25][CH2:9][C:8]([F:19])([F:18])[F:7])=[CH:23][C:22]=1[CH3:28]"]}
{"input": "CO.Cl.N#CC1=CC=C(NC(=O)CCC(=O)O)N=C1.NO.O.O=C([O-])O.[Na+]", "output": "COC(=O)CCC(=O)NC1=CC=C(/C(N)=N/O)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1](=O)(O)[O-].[Na+].Cl.[NH2:7][OH:8].[C:9]([C:11]1[CH:12]=[CH:13][C:14]([NH:17][C:18](=[O:24])[CH2:19][CH2:20][C:21]([OH:23])=[O:22])=[N:15][CH:16]=1)#[N:10]>O.CO>[OH:8]/[N:7]=[C:9](/[C:11]1[CH:12]=[CH:13][C:14]([NH:17][C:18](=[O:24])[CH2:19][CH2:20][C:21]([O:23][CH3:1])=[O:22])=[N:15][CH:16]=1)\\[NH2:10]"]}
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{"input": "CCO.CCOC(=O)C(=CC=C(C(=S)OCC)N(C)C)C1=CC=CC=C1.CCOC(=O)C(=CC=[N+](C)C)N(C)C.CCOC(=O)CSC(C)C.CC[O-].F[B-](F)(F)F.[Na+]", "output": "CCOC(=O)C(=CC=C(C(=S)OCC)N(C)C)C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]([CH3:23])[C:3](=[CH:9][CH:10]=[C:11]([C:17]1[CH:22]=CC=C[CH:18]=1)[C:12]([O:14][CH2:15][CH3:16])=[O:13])[C:4]([O:6][CH2:7][CH3:8])=[S:5].F[B-](F)(F)F.CN(C)C(C(OCC)=O)=CC=[N+](C)C.CC[O-].[Na+].C(SCC(OCC)=O)(C)C>C(O)C>[CH3:23][N:2]([CH3:1])[C:3](=[CH:9][CH:10]=[C:11]([CH:17]([CH3:18])[CH3:22])[C:12]([O:14][CH2:15][CH3:16])=[O:13])[C:4]([O:6][CH2:7][CH3:8])=[S:5]"]}
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{"input": "CN(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1C1=CC=C(Cl)C=C1.N#CC1=CC=C(N2CCC(C(=O)O)CC2)N=C1", "output": "CN(C(=O)OC(C)(C)C)[C@@H]1CN(C(=O)C2CCN(C3=CC=C(C#N)C=N3)CC2)C[C@H]1C1=CC=C(Cl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:21])[N:7]([C@H:9]1[C@H:13]([C:14]2[CH:19]=[CH:18][C:17]([Cl:20])=[CH:16][CH:15]=2)[CH2:12][NH:11][CH2:10]1)[CH3:8])([CH3:4])([CH3:3])[CH3:2].[C:22]([C:24]1[CH:25]=[CH:26][C:27]([N:30]2[CH2:35][CH2:34][CH:33]([C:36](O)=[O:37])[CH2:32][CH2:31]2)=[N:28][CH:29]=1)#[N:23]>>[C:1]([O:5][C:6](=[O:21])[N:7]([C@H:9]1[C@H:13]([C:14]2[CH:15]=[CH:16][C:17]([Cl:20])=[CH:18][CH:19]=2)[CH2:12][N:11]([C:36]([CH:33]2[CH2:32][CH2:31][N:30]([C:27]3[CH:26]=[CH:25][C:24]([C:22]#[N:23])=[CH:29][N:28]=3)[CH2:35][CH2:34]2)=[O:37])[CH2:10]1)[CH3:8])([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "C1=CC=[NH+]C=C1.C=COC1CCCCC1.CC(C)COC(=O)[C@@H](C)O.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(C)=O", "output": "CC(C)COC(=O)[C@@H](C)OC(C)OC1CCCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1(C)C=CC(S([O-])(=O)=O)=CC=1.[NH+]1C=CC=CC=1.[C:18]([O:23][CH2:24][CH:25]([CH3:27])[CH3:26])(=[O:22])[C@@H:19]([CH3:21])[OH:20].[CH:28]([O:30][CH:31]1[CH2:36][CH2:35][CH2:34][CH2:33][CH2:32]1)=[CH2:29]>C(OCC)(=O)C>[CH:31]1([O:30][CH:28]([O:20][C@H:19]([CH3:21])[C:18]([O:23][CH2:24][CH:25]([CH3:27])[CH3:26])=[O:22])[CH3:29])[CH2:36][CH2:35][CH2:34][CH2:33][CH2:32]1"]}
{"input": "CC1=CC=CC=C1.CS(=O)(=O)C1=CC=C(N)C=C1.C[Al](C)C.Cl.ClC(Cl)Cl.N#CC1=CC=CN=C1.O", "output": "CS(=O)(=O)C1=CC=C(NC(=N)C2=CC=CN=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[CH3:2][S:3]([C:6]1[CH:12]=[CH:11][C:9]([NH2:10])=[CH:8][CH:7]=1)(=[O:5])=[O:4].C[Al](C)C.[C:17]([C:19]1[CH:20]=[N:21][CH:22]=[CH:23][CH:24]=1)#[N:18].O>C1(C)C=CC=CC=1.C(Cl)(Cl)Cl>[CH3:2][S:3]([C:6]1[CH:12]=[CH:11][C:9]([NH:10][C:17]([C:19]2[CH:20]=[N:21][CH:22]=[CH:23][CH:24]=2)=[NH:18])=[CH:8][CH:7]=1)(=[O:4])=[O:5]"]}
{"input": "C=C(C)CCl.CCCC(=O)CCC", "output": "C=C(C)CC(CC)C(=O)CCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][CH2:2][CH2:3][C:4](=[O:8])[CH2:5][CH2:6][CH3:7].[CH2:9](Cl)[C:10](=[CH2:12])[CH3:11]>>[CH2:9]([CH:3]([C:4](=[O:8])[CH2:5][CH2:6][CH3:7])[CH2:2][CH3:1])[C:10](=[CH2:12])[CH3:11]"]}
{"input": "CC(C)(C)[O-].CCCS.CN(C)C=O.O=C(C1=CC=CS1)C1=C(Br)C(Br)=CS1.[K+]", "output": "CCCSC1=C(CC2=CC=CS2)SC=C1Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CC(C)([O-])C.[K+].[CH2:7]([SH:10])[CH2:8][CH3:9].Br[C:12]1[C:16]([Br:17])=[CH:15][S:14][C:13]=1[C:18]([C:20]1[S:21][CH:22]=[CH:23][CH:24]=1)=O>CN(C)C=O>[Br:17][C:16]1[C:12]([S:10][CH2:7][CH2:8][CH3:9])=[C:13]([CH2:18][C:20]2[S:21][CH:22]=[CH:23][CH:24]=2)[S:14][CH:15]=1"]}
{"input": "CSCC1=CC(Br)=CC=C1C(=O)C1=C(C2CC2)ON=C1.ClCCl.O=C(OO)C1=CC=CC(Cl)=C1.O=S([O-])O.[Na+]", "output": "CS(=O)(=O)CC1=CC(Br)=CC=C1C(=O)C1=C(C2CC2)ON=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:17]=[CH:16][C:5]([C:6]([C:8]2[CH:9]=[N:10][O:11][C:12]=2[CH:13]2[CH2:15][CH2:14]2)=[O:7])=[C:4]([CH2:18]SC)[CH:3]=1.Cl[C:22]1C=CC=C(C(OO)=O)C=1.[S:32](=[O:35])(O)[O-:33].[Na+]>ClCCl>[CH:13]1([C:12]2[O:11][N:10]=[CH:9][C:8]=2[C:6](=[O:7])[C:5]2[CH:16]=[CH:17][C:2]([Br:1])=[CH:3][C:4]=2[CH2:18][S:32]([CH3:22])(=[O:35])=[O:33])[CH2:14][CH2:15]1"]}
{"input": "CC(C)(C=O)SCC1CC1.CC(C)(S)CNC1=CC=CC=C1N", "output": "CC(C)(S)CNC1=CC=CC=C1NCC(C)(C)SCC1CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[NH:8][CH2:9][C:10]([SH:13])([CH3:12])[CH3:11].[CH:14]1([CH2:17][S:18][C:19]([CH3:23])([CH3:22])[CH:20]=O)[CH2:16][CH2:15]1>>[CH:14]1([CH2:17][S:18][C:19]([CH3:23])([CH3:22])[CH2:20][NH:1][C:2]2[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=2[NH:8][CH2:9][C:10]([SH:13])([CH3:11])[CH3:12])[CH2:16][CH2:15]1"]}
{"input": "O=C1NC2=CC(F)=CC=C2C2=C1CCC2.[MgH2]", "output": "O=C1NC2=CC(F)=CC=C2C2CCCC12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[CH:4][C:5]2[C:6]3[CH2:15][CH2:14][CH2:13][C:7]=3[C:8](=[O:12])[NH:9][C:10]=2[CH:11]=1.[Mg]>>[F:1][C:2]1[CH:3]=[CH:4][C:5]2[CH:6]3[CH2:15][CH2:14][CH2:13][CH:7]3[C:8](=[O:12])[NH:9][C:10]=2[CH:11]=1"]}
{"input": "C1CCOC1.CC1=C(C(=O)OCC2=CC=C([N+](=O)[O-])C=C2)N2C(=O)C(NC(=O)C3=CC=CC=C3C(=O)O)[C@H]2SC1.CCN(CC)CC.CCOC(=O)Cl.NN.O=C(Cl)CC1=CC=CC=C1", "output": "CC1=C(C(=O)OCC2=CC=C([N+](=O)[O-])C=C2)N2C(=O)C(NC(=O)CC3=CC=CC=C3)[C@H]2SC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:4]1[CH:35]=[CH:34][CH:33]=[CH:32][C:5]=1[C:6]([NH:8][CH:9]1[C:30](=[O:31])[N:11]2[C:12]([C:17]([O:19][CH2:20][C:21]3[CH:26]=[CH:25][C:24]([N+:27]([O-:29])=[O:28])=[CH:23][CH:22]=3)=[O:18])=[C:13]([CH3:16])[CH2:14][S:15][C@H:10]12)=[O:7])(O)=O.C(N(CC)CC)C.ClC(OCC)=O.NN.C1(CC(Cl)=O)C=CC=CC=1>O1CCCC1>[C:32]1([CH2:5][C:6]([NH:8][CH:9]2[C:30](=[O:31])[N:11]3[C:12]([C:17]([O:19][CH2:20][C:21]4[CH:22]=[CH:23][C:24]([N+:27]([O-:29])=[O:28])=[CH:25][CH:26]=4)=[O:18])=[C:13]([CH3:16])[CH2:14][S:15][C@H:10]23)=[O:7])[CH:33]=[CH:34][CH:35]=[CH:4][CH:1]=1"]}
{"input": "CC(=O)N(C)C.CC1=CC=C(S(=O)(=O)O)C=C1.CN(C)C(=O)N1CCC(OC2=CC=C(C=O)C=C2)CC1.COC1=CC(N)=C(C(N)=O)C(OC)=C1.O.O=S([O-])O.[Na+]", "output": "COC1=CC(OC)=C2C(=O)NC(C3=CC=C(OC4CCN(C(=O)N(C)C)CC4)C=C3)=NC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:10]=[C:9]([O:11][CH3:12])[CH:8]=[C:7]([O:13][CH3:14])[C:3]=1[C:4]([NH2:6])=[O:5].[CH3:15][N:16]([CH3:34])[C:17]([N:19]1[CH2:24][CH2:23][CH:22]([O:25][C:26]2[CH:31]=[CH:30][C:29]([CH:32]=O)=[CH:28][CH:27]=2)[CH2:21][CH2:20]1)=[O:18].O.C1(C)C=CC(S(O)(=O)=O)=CC=1.S([O-])(O)=O.[Na+]>O.CC(N(C)C)=O>[CH3:14][O:13][C:7]1[CH:8]=[C:9]([O:11][CH3:12])[CH:10]=[C:2]2[C:3]=1[C:4](=[O:5])[NH:6][C:32]([C:29]1[CH:28]=[CH:27][C:26]([O:25][CH:22]3[CH2:23][CH2:24][N:19]([C:17]([N:16]([CH3:15])[CH3:34])=[O:18])[CH2:20][CH2:21]3)=[CH:31][CH:30]=1)=[N:1]2"]}
{"input": "CC(C)O.CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCN1CCC2=CC=C(N)C=C2CC1.CCN1CCC2=CC=C(NC3=NC(Cl)=NC=C3Cl)C=C2CC1", "output": "CCN1CCC2=CC=C(NC3=CC(NC4=CC=C5CCN(CC)CCC5=C4)=C(Cl)C=N3)C=C2CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]=[C:6]([NH:8][C:9]2[CH:21]=[CH:20][C:12]3[CH2:13][CH2:14][N:15]([CH2:18][CH3:19])[CH2:16][CH2:17][C:11]=3[CH:10]=2)[C:5]([Cl:22])=[CH:4][N:3]=1.[CH2:23]([N:25]1[CH2:31][CH2:30][C:29]2[CH:32]=[C:33](N)[CH:34]=[CH:35][C:28]=2[CH2:27][CH2:26]1)[CH3:24].[C:37]12(CS(O)(=O)=O)C(C)(C)C(CC1)CC2=O>C(O)(C)C>[Cl:22][C:5]1[C:6]([NH:8][C:9]2[CH:21]=[CH:20][C:12]3[CH2:13][CH2:14][N:15]([CH2:18][CH3:19])[CH2:16][CH2:17][C:11]=3[CH:10]=2)=[CH:37][C:2]([NH:7][C:33]2[CH:34]=[CH:35][C:28]3[CH2:27][CH2:26][N:25]([CH2:23][CH3:24])[CH2:31][CH2:30][C:29]=3[CH:32]=2)=[N:3][CH:4]=1"]}
{"input": "CN1C=CC(N)=N1.COCOC1=CC(O)=CC(C(=O)OC)=C1.C[C@@H](O)CO[Si](C)(C)C(C)(C)C.Cl.ClC1=CC=NC=C1", "output": "CC(CO)OC1=CC(OC2=CC=NC=C2)=CC(C(=O)NC2=NN(C)C=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CO[C:3](=[O:15])[C:4]1[CH:9]=[C:8]([OH:10])[CH:7]=[C:6](OCOC)[CH:5]=1.Cl.Cl[C:18]1[CH:23]=[CH:22][N:21]=[CH:20][CH:19]=1.[O:24]([CH2:32][C@H:33]([OH:35])[CH3:34])[Si](C(C)(C)C)(C)C.[NH2:36][C:37]1[CH:41]=[CH:40][N:39]([CH3:42])[N:38]=1>>[OH:24][CH2:32][CH:33]([CH3:34])[O:35][C:6]1[CH:7]=[C:8]([O:10][C:18]2[CH:23]=[CH:22][N:21]=[CH:20][CH:19]=2)[CH:9]=[C:4]([CH:5]=1)[C:3]([NH:36][C:37]1[CH:41]=[CH:40][N:39]([CH3:42])[N:38]=1)=[O:15]"]}
{"input": "CC1=CC=C(S(=O)(=O)Cl)C=C1.CC1=NOC(N)=C1Br", "output": "CC1=CC=C(S(=O)(=O)NC2=C(Br)C(C)=NO2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[O:6][N:5]=[C:4]([CH3:7])[C:3]=1[Br:8].[C:9]1([CH3:19])[CH:14]=[CH:13][C:12]([S:15](Cl)(=[O:17])=[O:16])=[CH:11][CH:10]=1>>[Br:8][C:3]1[C:4]([CH3:7])=[N:5][O:6][C:2]=1[NH:1][S:15]([C:12]1[CH:13]=[CH:14][C:9]([CH3:19])=[CH:10][CH:11]=1)(=[O:17])=[O:16]"]}
{"input": "C1=CC=C(C2=CC=CC=N2)N=C1.C=CC1=CC=C(NN2C(=O)C3=CC=CC=C3C2=O)C=C1.ClC1=CC=CC=C1Cl.Cl[Cu].FC(F)(F)C(Br)C1=CC(Cl)=C(Cl)C(Cl)=C1", "output": "O=C1C2=CC=CC=C2C(=O)N1NC1=CC=C(/C=C/C(C2=CC(Cl)=C(Cl)C(Cl)=C2)C(F)(F)F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([C:3]1[CH:8]=[CH:7][C:6]([NH:9][N:10]2[C:18](=[O:19])[C:17]3[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=3)[C:11]2=[O:20])=[CH:5][CH:4]=1)=[CH2:2].N1C=CC=CC=1C1C=CC=CN=1.Br[CH:34]([C:39]1[CH:40]=[C:41]([Cl:47])[C:42]([Cl:46])=[C:43]([Cl:45])[CH:44]=1)[C:35]([F:38])([F:37])[F:36]>ClC1C=CC=CC=1Cl.Cl[Cu]>[F:38][C:35]([F:36])([F:37])[CH:34]([C:39]1[CH:40]=[C:41]([Cl:47])[C:42]([Cl:46])=[C:43]([Cl:45])[CH:44]=1)/[CH:2]=[CH:1]/[C:3]1[CH:4]=[CH:5][C:6]([NH:9][N:10]2[C:18](=[O:19])[C:17]3[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=3)[C:11]2=[O:20])=[CH:7][CH:8]=1"]}
{"input": "CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)C[C@H](N)C(=O)OCC1=CC=CC=C1.CN1CCOCC1.Cl.ClCCCl.ClCCl.ON1N=NC2=CC=CC=C21", "output": "CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1C=CC2N(O)N=NC=2C=1.CN1CCOCC1.[C:18]([O:22][C:23]([NH:25][C@@H:26]([C:31]([OH:33])=O)[CH2:27][CH:28]([CH3:30])[CH3:29])=[O:24])([CH3:21])([CH3:20])[CH3:19].C(Cl)CCl.Cl.[CH2:39]([O:46][C:47](=[O:54])[C@H:48]([CH2:50][CH:51]([CH3:53])[CH3:52])[NH2:49])[C:40]1[CH:45]=[CH:44][CH:43]=[CH:42][CH:41]=1>ClCCl>[CH2:39]([O:46][C:47](=[O:54])[C@H:48]([CH2:50][CH:51]([CH3:52])[CH3:53])[NH:49][C:31](=[O:33])[C@@H:26]([CH2:27][CH:28]([CH3:29])[CH3:30])[NH:25][C:23]([O:22][C:18]([CH3:19])([CH3:20])[CH3:21])=[O:24])[C:40]1[CH:45]=[CH:44][CH:43]=[CH:42][CH:41]=1"]}
{"input": "CC(C)(C)OC(=O)NC1=CC=C(C2=CC=C(F)C=C2F)C=C1NC(=O)CC(=O)C1=CC=NC(C#N)=C1.ClCCl.O=C(O)C(F)(F)F", "output": "N#CC1=CC(C2=NC3=CC=C(C4=CC=C(F)C=C4F)C=C3NC(=O)C2)=CC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(=O)[NH:7][C:8]1[CH:13]=[CH:12][C:11]([C:14]2[CH:19]=[CH:18][C:17]([F:20])=[CH:16][C:15]=2[F:21])=[CH:10][C:9]=1[NH:22][C:23](=[O:35])[CH2:24][C:25]([C:27]1[CH:32]=[CH:31][N:30]=[C:29]([C:33]#[N:34])[CH:28]=1)=O)(C)(C)C.C(O)(C(F)(F)F)=O>C(Cl)Cl>[F:21][C:15]1[CH:16]=[C:17]([F:20])[CH:18]=[CH:19][C:14]=1[C:11]1[CH:12]=[CH:13][C:8]2[N:7]=[C:25]([C:27]3[CH:32]=[CH:31][N:30]=[C:29]([C:33]#[N:34])[CH:28]=3)[CH2:24][C:23](=[O:35])[NH:22][C:9]=2[CH:10]=1"]}
{"input": "C#CC1=CC=CC=C1NC(=O)C1=C(C)C=CO1.C[S@@](=O)(=NC(=O)C1=CN=CC(Br)=C1)C1=CC=CC=C1", "output": "CC1=C(C(=O)NC2=CC=CC=C2C#CC2=CN=CC(C(=O)N=[S@@](C)(=O)C3=CC=CC=C3)=C2)OC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[N:4][CH:5]=[C:6]([CH:19]=1)[C:7]([N:9]=[S@@:10]([CH3:18])(=[O:17])[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1)=[O:8].[C:20]([C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][C:23]=1[NH:28][C:29]([C:31]1[O:32][CH:33]=[CH:34][C:35]=1[CH3:36])=[O:30])#[CH:21]>>[CH3:36][C:35]1[CH:34]=[CH:33][O:32][C:31]=1[C:29]([NH:28][C:23]1[CH:24]=[CH:25][CH:26]=[CH:27][C:22]=1[C:20]#[C:21][C:2]1[CH:3]=[N:4][CH:5]=[C:6]([CH:19]=1)[C:7]([N:9]=[S@@:10]([CH3:18])(=[O:17])[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1)=[O:8])=[O:30]"]}
{"input": "CC1=CC(C2=CC=C(C(F)(F)F)C=C2)=CC(C2=CC=CC(C3=CC=CC(N)=C3)=N2)=N1.CCN(CC)CC.ClCCl.O=S(=O)(Cl)N1CCOCC1", "output": "CC1=CC(C2=CC=C(C(F)(F)F)C=C2)=CC(C2=CC=CC(C3=CC=CC(NS(=O)(=O)N4CCOCC4)=C3)=N2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[N:7]=[C:6]([C:8]2[CH:13]=[CH:12][CH:11]=[C:10]([C:14]3[CH:15]=[C:16]([NH2:20])[CH:17]=[CH:18][CH:19]=3)[N:9]=2)[CH:5]=[C:4]([C:21]2[CH:26]=[CH:25][C:24]([C:27]([F:30])([F:29])[F:28])=[CH:23][CH:22]=2)[CH:3]=1.C(N(CC)CC)C.[N:38]1([S:44](Cl)(=[O:46])=[O:45])[CH2:43][CH2:42][O:41][CH2:40][CH2:39]1>ClCCl>[CH3:1][C:2]1[N:7]=[C:6]([C:8]2[CH:13]=[CH:12][CH:11]=[C:10]([C:14]3[CH:15]=[C:16]([NH:20][S:44]([N:38]4[CH2:43][CH2:42][O:41][CH2:40][CH2:39]4)(=[O:46])=[O:45])[CH:17]=[CH:18][CH:19]=3)[N:9]=2)[CH:5]=[C:4]([C:21]2[CH:26]=[CH:25][C:24]([C:27]([F:28])([F:30])[F:29])=[CH:23][CH:22]=2)[CH:3]=1"]}
{"input": "CCCCOC1=CC=C(C(=O)O)C(N)=C1.CO.COC(C)(C)C.O=S(Cl)Cl", "output": "CCCCOC1=CC=C(C(=O)OC)C(N)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:10]=[C:9]([O:11][CH2:12][CH2:13][CH2:14][CH3:15])[CH:8]=[CH:7][C:3]=1[C:4]([OH:6])=[O:5].S(Cl)(Cl)=O.[CH3:20]O>CC(OC)(C)C>[CH3:20][O:5][C:4](=[O:6])[C:3]1[CH:7]=[CH:8][C:9]([O:11][CH2:12][CH2:13][CH2:14][CH3:15])=[CH:10][C:2]=1[NH2:1]"]}
{"input": "CN1CCNCC1.COC(=O)C1=CC=C(C)C(N2C=NC3=C(C#N)C=C(I)C=C3C2=O)=C1", "output": "COC(=O)C1=CC=C(C)C(N2C=NC3=C(C#N)C=C(N4CCN(C)CC4)C=C3C2=O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[CH2:7][CH2:6][NH:5][CH2:4][CH2:3]1.[C:8]([C:10]1[CH:11]=[C:12](I)[CH:13]=[C:14]2[C:19]=1[N:18]=[CH:17][N:16]([C:20]1[CH:21]=[C:22]([CH:27]=[CH:28][C:29]=1[CH3:30])[C:23]([O:25][CH3:26])=[O:24])[C:15]2=[O:31])#[N:9]>>[C:8]([C:10]1[CH:11]=[C:12]([N:5]2[CH2:6][CH2:7][N:2]([CH3:1])[CH2:3][CH2:4]2)[CH:13]=[C:14]2[C:19]=1[N:18]=[CH:17][N:16]([C:20]1[CH:21]=[C:22]([CH:27]=[CH:28][C:29]=1[CH3:30])[C:23]([O:25][CH3:26])=[O:24])[C:15]2=[O:31])#[N:9]"]}
{"input": "Cl.ClC(Cl)(Cl)Cl.ClP(Cl)(Cl)(Cl)Cl.N#CC1=CC=C(C(N)=O)C=C1.O=CO", "output": "N#CC1=CC=C(C(=O)NP(=O)(Cl)Cl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH:11]=[CH:10][C:6]([C:7]([NH2:9])=[O:8])=[CH:5][CH:4]=1)#[N:2].[P:12]([Cl:17])(Cl)(Cl)(Cl)[Cl:13].Cl.C(O)=[O:20]>C(Cl)(Cl)(Cl)Cl>[C:1]([C:3]1[CH:11]=[CH:10][C:6]([C:7]([NH:9][P:12]([Cl:17])([Cl:13])=[O:20])=[O:8])=[CH:5][CH:4]=1)#[N:2]"]}
{"input": "CC(C)=O.O.O=C1OCCC12SC1=CC=C(S(=O)(=O)N3CCOCC3)C=C1C2=O", "output": "O=C1C2=CC(S(=O)(=O)N3CCOCC3)=CC=C2SC12CC2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[CH2:6][CH2:5][N:4]([S:7]([C:10]2[CH:24]=[CH:23][C:13]3[S:14][C:15]4([C:21](=[O:22])[C:12]=3[CH:11]=2)[CH2:19]CO[C:16]4=O)(=[O:9])=[O:8])[CH2:3][CH2:2]1.CC(C)=O>O>[O:1]1[CH2:6][CH2:5][N:4]([S:7]([C:10]2[CH:24]=[CH:23][C:13]3[S:14][C:15]4([C:21](=[O:22])[C:12]=3[CH:11]=2)[CH2:19][CH2:16]4)(=[O:8])=[O:9])[CH2:3][CH2:2]1"]}
{"input": "CO.COC1=CC=C(CCNC(=O)C(F)(F)F)C=C1S(N)(=O)=O.Cl.[Na+].[OH-]", "output": "COC1=CC=C(CCN)C=C1S(N)(=O)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["FC(F)(F)C([NH:5][CH2:6][CH2:7][C:8]1[CH:9]=[CH:10][C:11]([O:18][CH3:19])=[C:12]([S:14]([NH2:17])(=[O:16])=[O:15])[CH:13]=1)=O.[OH-].[Na+].[ClH:24]>CO>[ClH:24].[NH2:5][CH2:6][CH2:7][C:8]1[CH:9]=[CH:10][C:11]([O:18][CH3:19])=[C:12]([S:14]([NH2:17])(=[O:16])=[O:15])[CH:13]=1"]}
{"input": "COC1=CC=C(C2=CC=CC=C2)C=C1N.O=C(O)C1=CC(Cl)=CC=C1O", "output": "COC1=CC=C(C2=CC=CC=C2)C=C1NC(=O)C1=CC(Cl)=CC=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:10]=[C:6]([C:7]([OH:9])=O)[C:5]([OH:11])=[CH:4][CH:3]=1.[NH2:12][C:13]1[CH:14]=[C:15]([C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)[CH:16]=[CH:17][C:18]=1[O:19][CH3:20]>>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([OH:11])=[C:6]([CH:10]=1)[C:7]([NH:12][C:13]1[CH:14]=[C:15]([C:21]2[CH:22]=[CH:23][CH:24]=[CH:25][CH:26]=2)[CH:16]=[CH:17][C:18]=1[O:19][CH3:20])=[O:9]"]}
{"input": "CC(=O)O.CC(=O)OC(C)=O.CCN(CC)CC.COC(=O)CC[C@H](N)CF.Cl", "output": "COC(=O)CC[C@@H](CF)NC(C)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(N(CC)CC)C.Cl.[CH3:9][O:10][C:11](=[O:18])[CH2:12][CH2:13][C@H:14]([NH2:17])[CH2:15][F:16].[C:19](OC(=O)C)(=[O:21])[CH3:20]>C(O)(=O)C>[C:19]([NH:17][C@H:14]([CH2:15][F:16])[CH2:13][CH2:12][C:11]([O:10][CH3:9])=[O:18])(=[O:21])[CH3:20]"]}
{"input": "C1CCOC1.COC1=CC=C([Mg]Br)C=C1C.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1", "output": "COC1=CC=C(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([C:14](=[O:19])N(OC)C)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[CH3:20][O:21][C:22]1[CH:27]=[CH:26][C:25]([Mg]Br)=[CH:24][C:23]=1[CH3:30]>C1COCC1>[C:1]([O:5][C:6]([N:8]1[CH2:9][CH2:10][CH:11]([C:14](=[O:19])[C:25]2[CH:26]=[CH:27][C:22]([O:21][CH3:20])=[C:23]([CH3:30])[CH:24]=2)[CH2:12][CH2:13]1)=[O:7])([CH3:2])([CH3:3])[CH3:4]"]}
{"input": "CN(C)C1CCC2=C(C1)C1=CC(C(=O)O)=CC=C1N2.COC1=CC=C(N)C=N1", "output": "COC1=CC=C(NC(=O)C2=CC=C3NC4=C(CC(N(C)C)CC4)C3=C2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]([CH3:19])[CH:3]1[CH2:15][C:14]2[C:13]3[C:8](=[CH:9][CH:10]=[C:11]([C:16]([OH:18])=O)[CH:12]=3)[NH:7][C:6]=2[CH2:5][CH2:4]1.[CH3:20][O:21][C:22]1[N:27]=[CH:26][C:25]([NH2:28])=[CH:24][CH:23]=1>>[CH3:20][O:21][C:22]1[N:27]=[CH:26][C:25]([NH:28][C:16]([C:11]2[CH:12]=[C:13]3[C:8](=[CH:9][CH:10]=2)[NH:7][C:6]2[CH2:5][CH2:4][CH:3]([N:2]([CH3:1])[CH3:19])[CH2:15][C:14]3=2)=[O:18])=[CH:24][CH:23]=1"]}
{"input": "CC1=C(F)C=CC(O)=C1C(=O)OC1=CC=CC=C1.CCCC[N+](CCCC)(CCCC)CCCC.ClCCl.O.O=[N+]([O-])O.[Br-]", "output": "CC1=C(F)C=C([N+](=O)[O-])C(O)=C1C(=O)OC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[C:3]([CH3:18])=[C:4]([C:14]([OH:17])=[CH:15][CH:16]=1)[C:5]([O:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)=[O:6].O.[N+:20]([O-])([OH:22])=[O:21]>C(Cl)Cl.[Br-].C([N+](CCCC)(CCCC)CCCC)CCC>[F:1][C:2]1[C:3]([CH3:18])=[C:4]([C:14]([OH:17])=[C:15]([N+:20]([O-:22])=[O:21])[CH:16]=1)[C:5]([O:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)=[O:6]"]}
{"input": "COC1=CC(C(N)=O)=C(N)C=C1OCCOC1=CC=NC=C1.NC=O", "output": "COC1=CC2=C(C=C1OCCOC1=CC=NC=C1)N=CNC2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:10]=[C:9]([O:11][CH2:12][CH2:13][O:14][C:15]2[CH:20]=[CH:19][N:18]=[CH:17][CH:16]=2)[C:8]([O:21][CH3:22])=[CH:7][C:3]=1[C:4]([NH2:6])=[O:5].[CH:23](N)=O>>[CH3:22][O:21][C:8]1[CH:7]=[C:3]2[C:2](=[CH:10][C:9]=1[O:11][CH2:12][CH2:13][O:14][C:15]1[CH:20]=[CH:19][N:18]=[CH:17][CH:16]=1)[N:1]=[CH:23][NH:6][C:4]2=[O:5]"]}
{"input": "CC(N)(CO)CC1=CC=CC(I)=C1.ClCCl.O=C(Cl)CCl.[Na+].[OH-]", "output": "CC(CO)(CC1=CC=CC(I)=C1)NC(=O)CCl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH-].[Na+].[NH2:3][C:4]([CH3:15])([CH2:7][C:8]1[CH:13]=[CH:12][CH:11]=[C:10]([I:14])[CH:9]=1)[CH2:5][OH:6].[Cl:16][CH2:17][C:18](Cl)=[O:19]>C(Cl)Cl>[Cl:16][CH2:17][C:18]([NH:3][C:4]([CH2:5][OH:6])([CH3:15])[CH2:7][C:8]1[CH:13]=[CH:12][CH:11]=[C:10]([I:14])[CH:9]=1)=[O:19]"]}
{"input": "CCOC(=O)C1(Cl)CCCN2C(C3=CC=C(C4=CN=C(C)O4)C(OC)=C3)=NN=C21.CCOC(C)=O.CN(C)C=O.O=C([O-])[O-].OC1=CC(F)=CC(F)=C1.[K+]", "output": "CCOC(=O)C1(OC2=CC(F)=CC(F)=C2)CCCN2C(C3=CC=C(C4=CN=C(C)O4)C(OC)=C3)=NN=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1([C:25]([O:27][CH2:28][CH3:29])=[O:26])[CH2:7][CH2:6][CH2:5][N:4]2[C:8]([C:11]3[CH:16]=[CH:15][C:14]([C:17]4[O:21][C:20]([CH3:22])=[N:19][CH:18]=4)=[C:13]([O:23][CH3:24])[CH:12]=3)=[N:9][N:10]=[C:3]12.[F:30][C:31]1[CH:32]=[C:33]([OH:38])[CH:34]=[C:35]([F:37])[CH:36]=1.C(=O)([O-])[O-].[K+].[K+].CN(C=O)C>C(OCC)(=O)C>[F:30][C:31]1[CH:32]=[C:33]([CH:34]=[C:35]([F:37])[CH:36]=1)[O:38][C:2]1([C:25]([O:27][CH2:28][CH3:29])=[O:26])[CH2:7][CH2:6][CH2:5][N:4]2[C:8]([C:11]3[CH:16]=[CH:15][C:14]([C:17]4[O:21][C:20]([CH3:22])=[N:19][CH:18]=4)=[C:13]([O:23][CH3:24])[CH:12]=3)=[N:9][N:10]=[C:3]12"]}
{"input": "CC(C)=O.CSC1=NN=C(C2=CN3N=CC(C(N)=O)=C(N[C@@H]4CC[C@](C)(NC(=O)OC(C)(C)C)C4(C)C)C3=C2)S1.O.O=S([O-])OO.[K+]", "output": "CS(=O)C1=NN=C(C2=CN3N=CC(C(N)=O)=C(N[C@@H]4CC[C@](C)(NC(=O)OC(C)(C)C)C4(C)C)C3=C2)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:4]1[CH:9]=[N:8][N:7]2[CH:10]=[C:11]([C:13]3[S:14][C:15]([S:18][CH3:19])=[N:16][N:17]=3)[CH:12]=[C:6]2[C:5]=1[NH:20][C@@H:21]1[CH2:25][CH2:24][C@@:23]([NH:27][C:28](=[O:34])[O:29][C:30]([CH3:33])([CH3:32])[CH3:31])([CH3:26])[C:22]1([CH3:36])[CH3:35])(=[O:3])[NH2:2].[OH:37]OS([O-])=O.[K+]>CC(C)=O.O>[C:1]([C:4]1[CH:9]=[N:8][N:7]2[CH:10]=[C:11]([C:13]3[S:14][C:15]([S:18]([CH3:19])=[O:37])=[N:16][N:17]=3)[CH:12]=[C:6]2[C:5]=1[NH:20][C@@H:21]1[CH2:25][CH2:24][C@@:23]([NH:27][C:28](=[O:34])[O:29][C:30]([CH3:33])([CH3:32])[CH3:31])([CH3:26])[C:22]1([CH3:36])[CH3:35])(=[O:3])[NH2:2]"]}
{"input": "CC(=O)NC(CC1=CC=CC=C1)C(=O)C(C)C.CC(=O)O.CC(=O)[O-].[NH4+]", "output": "CC1=NC(C(C)C)=C(CC2=CC=CC=C2)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([NH:4][CH:5]([CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1)[C:6](=O)[CH:7]([CH3:9])[CH3:8])(=O)[CH3:2].C([O-])(=O)C.[NH4+:22]>C(O)(=O)C>[CH2:11]([C:5]1[NH:4][C:1]([CH3:2])=[N:22][C:6]=1[CH:7]([CH3:9])[CH3:8])[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1"]}
{"input": "C1CCOC1.C[N+](=O)[O-].O=C(N1C=CN=C1)N1C=CN=C1.O=C(O)C1=CN(C2CC2)C2=C(F)C(F)=C(F)C=C2C1=O.[H-].[Na+]", "output": "COC1=C(F)C(F)=CC2=C1N(C1CC1)C=C(C(=O)C[N+](=O)[O-])C2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([N:4]2[C:13]3[C:8](=[CH:9][C:10]([F:16])=[C:11]([F:15])[C:12]=3F)[C:7](=[O:17])[C:6]([C:18](O)=[O:19])=[CH:5]2)[CH2:3][CH2:2]1.C1N=CN([C:26](N2C=NC=C2)=[O:27])C=1.[N+:33]([CH3:36])([O-:35])=[O:34].[H-].[Na+]>C1COCC1>[CH:1]1([N:4]2[C:13]3[C:8](=[CH:9][C:10]([F:16])=[C:11]([F:15])[C:12]=3[O:27][CH3:26])[C:7](=[O:17])[C:6]([C:18](=[O:19])[CH2:36][N+:33]([O-:35])=[O:34])=[CH:5]2)[CH2:2][CH2:3]1"]}
{"input": "CCOC(=O)CBr.CN(C)C=O.O.O=C([O-])[O-].O=CC1=CC=C(O)C2=C1C1=CC=CC=C1O2.[K+]", "output": "CCOCOC(=O)C1=CC=C(C=O)C2=C1OC1=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O[C:2]1[C:7]2[O:8][C:9]3[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=3[C:6]=2[C:5]([CH:15]=[O:16])=[CH:4][CH:3]=1.[C:17](=O)([O-])[O-:18].[K+].[K+].[CH2:23]([O:25][C:26](=[O:29])CBr)[CH3:24]>CN(C=O)C.O>[CH2:23]([O:25][CH2:26][O:29][C:17]([C:2]1[C:7]2[O:8][C:9]3[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=3[C:6]=2[C:5]([CH:15]=[O:16])=[CH:4][CH:3]=1)=[O:18])[CH3:24]"]}
{"input": "C1CCOC1.CC(C)(C)[Si](C)(C)OC1=CC=CC=C1/C=C/C(=O)O.CC(C=O)CC1=CC=C(C(C)(C)C)C=C1.CC1=CC=C(S(=O)(=O)O)C=C1.CC1=CC=CC=C1.CCOC=C(C)CC1=CC=C(C(C)(C)C)C=C1", "output": "CCOC(CCC1=CC=C(C(C)(C)C)C=C1)OC(=O)/C=C/C1=CC=CC=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([Si](C)(C)[O:6][C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=1/[CH:13]=[CH:14]/[C:15]([OH:17])=[O:16])(C)(C)C.[C:20]([C:24]1[CH:29]=[CH:28][C:27]([CH2:30][C:31](C)=[CH:32][O:33][CH2:34][CH3:35])=[CH:26][CH:25]=1)([CH3:23])([CH3:22])[CH3:21].C(C1C=CC(CC(C)C=O)=CC=1)(C)(C)C>C1(C)C=CC=CC=1.C1COCC1.CC1C=CC(S(O)(=O)=O)=CC=1>[C:20]([C:24]1[CH:25]=[CH:26][C:27]([CH2:30][CH2:31][CH:32]([O:17][C:15](=[O:16])/[CH:14]=[CH:13]/[C:8]2[CH:9]=[CH:10][CH:11]=[CH:12][C:7]=2[OH:6])[O:33][CH2:34][CH3:35])=[CH:28][CH:29]=1)([CH3:23])([CH3:21])[CH3:22]"]}
{"input": "CCO.Cl.NC1=NC=NC2=CC=C([N+](=O)[O-])C=C12.O.[Fe]", "output": "NC1=CC=C2N=CN=C(N)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[ClH:1].O.[NH2:3][C:4]1[C:13]2[C:8](=[CH:9][CH:10]=[C:11]([N+:14]([O-])=O)[CH:12]=2)[N:7]=[CH:6][N:5]=1>[Fe].C(O)C>[ClH:1].[NH2:3][C:4]1[C:13]2[C:8](=[CH:9][CH:10]=[C:11]([NH2:14])[CH:12]=2)[N:7]=[CH:6][N:5]=1"]}
{"input": "CCN(CC)CC.CS(=O)(=O)Cl.ClCCl.O=C(NC1CCNCC1)C1=C2C=C(N3CCC[C@@H]3C3=CC(F)=CC=C3F)C=CN2N=C1", "output": "CS(=O)(=O)N1CCC(NC(=O)C2=C3C=C(N4CCC[C@@H]4C4=CC(F)=CC=C4F)C=CN3N=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][S:2](Cl)(=[O:4])=[O:3].[F:6][C:7]1[CH:12]=[CH:11][C:10]([F:13])=[CH:9][C:8]=1[C@H:14]1[CH2:18][CH2:17][CH2:16][N:15]1[C:19]1[CH:24]=[CH:23][N:22]2[N:25]=[CH:26][C:27]([C:28]([NH:30][CH:31]3[CH2:36][CH2:35][NH:34][CH2:33][CH2:32]3)=[O:29])=[C:21]2[CH:20]=1.CCN(CC)CC>C(Cl)Cl>[F:6][C:7]1[CH:12]=[CH:11][C:10]([F:13])=[CH:9][C:8]=1[C@H:14]1[CH2:18][CH2:17][CH2:16][N:15]1[C:19]1[CH:24]=[CH:23][N:22]2[N:25]=[CH:26][C:27]([C:28]([NH:30][CH:31]3[CH2:36][CH2:35][N:34]([S:2]([CH3:1])(=[O:4])=[O:3])[CH2:33][CH2:32]3)=[O:29])=[C:21]2[CH:20]=1"]}
{"input": "CC1=NC=CN1CC1CSC2=C(C1=O)C1=CC=CC=C1N2.CCO.CN(C)C=O.CS(=O)(=O)Cl.Cl.O=C([O-])[O-].[H-].[Na+]", "output": "CC1=NC=CN1CC1CSC2=C(C1=O)C1=CC=CC=C1N2S(C)(=O)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[CH3:3][C:4]1[N:5]([CH2:9][CH:10]2[CH2:22][S:21][C:13]3[NH:14][C:15]4[C:20]([C:12]=3[C:11]2=[O:23])=[CH:19][CH:18]=[CH:17][CH:16]=4)[CH:6]=[CH:7][N:8]=1.[CH3:24][S:25](Cl)(=[O:27])=[O:26].C(=O)([O-])[O-].[Na+].[Na+].Cl>CN(C)C=O.C(O)C>[CH3:3][C:4]1[N:5]([CH2:9][CH:10]2[CH2:22][S:21][C:13]3[N:14]([S:25]([CH3:24])(=[O:27])=[O:26])[C:15]4[C:20]([C:12]=3[C:11]2=[O:23])=[CH:19][CH:18]=[CH:17][CH:16]=4)[CH:6]=[CH:7][N:8]=1"]}
{"input": "C1CCOC1.CC(C)(C)OC(=O)N[C@H](COCC(=O)C1=CC=C(Cl)C=C1)CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.Cl.[Cl-].[F-].[NH4+]", "output": "OC[C@H]1COC[C@@H](C2=CC=C(Cl)C=C2)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[Si]([O:19][CH2:20][C@H:21]([NH:34]C(=O)OC(C)(C)C)[CH2:22][O:23][CH2:24][C:25]([C:27]1[CH:32]=[CH:31][C:30]([Cl:33])=[CH:29][CH:28]=1)=O)(C(C)(C)C)(C1C=CC=CC=1)C1C=CC=CC=1.[F-].C([N+](CCCC)(CCCC)CCCC)CCC.[Cl-].[NH4+]>C(OCC)(=O)C.C1COCC1>[Cl:33][C:30]1[CH:31]=[CH:32][C:27]([C@H:25]2[NH:34][C@@H:21]([CH2:20][OH:19])[CH2:22][O:23][CH2:24]2)=[CH:28][CH:29]=1"]}
{"input": "CCOP(=O)(CC1=CC=C(NC2=NC=C(C(F)(F)F)C(Cl)=N2)C(OC)=C1)OCC.CN1C(=O)C2=CC=CC(N)=C2C1=O", "output": "CCOP(=O)(CC1=CC=C(NC2=NC=C(C(F)(F)F)C(NC3=CC=CC4=C3C(=O)N(C)C4=O)=N2)C(OC)=C1)OCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:7]([C:8]([F:11])([F:10])[F:9])=[CH:6][N:5]=[C:4]([NH:12][C:13]2[CH:27]=[CH:26][C:16]([CH2:17][P:18](=[O:25])([O:22][CH2:23][CH3:24])[O:19][CH2:20][CH3:21])=[CH:15][C:14]=2[O:28][CH3:29])[N:3]=1.[NH2:30][C:31]1[CH:39]=[CH:38][CH:37]=[C:36]2[C:32]=1[C:33](=[O:42])[N:34]([CH3:41])[C:35]2=[O:40]>>[CH2:20]([O:19][P:18]([CH2:17][C:16]1[CH:26]=[CH:27][C:13]([NH:12][C:4]2[N:3]=[C:2]([NH:30][C:31]3[CH:39]=[CH:38][CH:37]=[C:36]4[C:32]=3[C:33](=[O:42])[N:34]([CH3:41])[C:35]4=[O:40])[C:7]([C:8]([F:11])([F:10])[F:9])=[CH:6][N:5]=2)=[C:14]([O:28][CH3:29])[CH:15]=1)(=[O:25])[O:22][CH2:23][CH3:24])[CH3:21]", "Cl[C:2]1[C:7]([C:8]([F:11])([F:10])[F:9])=[CH:6][N:5]=[C:4]([NH:12][C:13]2[CH:27]=[CH:26][C:16]([CH2:17][P:18](=[O:25])([O:22][CH2:23][CH3:24])[O:19][CH2:20][CH3:21])=[CH:15][C:14]=2[O:28][CH3:29])[N:3]=1.[NH2:30][C:31]1[CH:39]=[CH:38][CH:37]=[C:36]2[C:32]=1[C:33](=[O:42])[N:34]([CH3:41])[C:35]2=[O:40]>>[CH3:29][O:28][C:14]1[CH:15]=[C:16]([CH:26]=[CH:27][C:13]=1[NH:12][C:4]1[N:3]=[C:2]([NH:30][C:31]2[CH:39]=[CH:38][CH:37]=[C:36]3[C:32]=2[C:33](=[O:42])[N:34]([CH3:41])[C:35]3=[O:40])[C:7]([C:8]([F:11])([F:10])[F:9])=[CH:6][N:5]=1)[CH2:17][P:18](=[O:25])([O:22][CH2:23][CH3:24])[O:19][CH2:20][CH3:21]"]}
{"input": "FC1=CC=CC=C1Br.OB(O)C1=CC=CS1", "output": "FC1=CC=CC=C1C1=CC=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1Br.[S:9]1[CH:13]=[CH:12][CH:11]=[C:10]1B(O)O>>[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:10]1[S:9][CH:13]=[CH:12][CH:11]=1"]}
{"input": "C1COCCO1.CCN(CC)CC.CCOC(=O)C(N)CC1=CC=CC(NS(C)(=O)=O)=C1.O=C(Cl)OCC1=CC=CC=C1", "output": "CCOC(=O)C(CC1=CC=CC(NS(C)(=O)=O)=C1)NC(=O)OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9](Cl)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH2:12]([O:14][C:15](=[O:30])[CH:16]([CH2:18][C:19]1[CH:24]=[CH:23][CH:22]=[C:21]([NH:25][S:26]([CH3:29])(=[O:28])=[O:27])[CH:20]=1)[NH2:17])[CH3:13].C(N(CC)CC)C>O1CCOCC1>[CH2:12]([O:14][C:15](=[O:30])[CH:16]([CH2:18][C:19]1[CH:24]=[CH:23][CH:22]=[C:21]([NH:25][S:26]([CH3:29])(=[O:27])=[O:28])[CH:20]=1)[NH:17][C:9]([O:8][CH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1)=[O:10])[CH3:13]"]}
{"input": "CCO.O.O=C(O)C1=C(F)C=CC=C1F.[Na+].[OH-]", "output": "O=C([O-])C1=C(F)C=CC=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:10]=[CH:9][CH:8]=[C:7]([F:11])[C:3]=1[C:4]([OH:6])=[O:5].[OH-].[Na+:13]>CCO.O>[F:1][C:2]1[CH:10]=[CH:9][CH:8]=[C:7]([F:11])[C:3]=1[C:4]([O-:6])=[O:5].[Na+:13]"]}
{"input": "CC1=C(C(=O)Cl)C=NN1C1=CC=C(C(F)(F)F)C=C1.N#CC1=CC(N)=CC=C1OCCCN1CCOCC1", "output": "CC1=C(C(=O)NC2=CC=C(OCCCN3CCOCC3)C(C#N)=C2)C=NN1C1=CC=C(C(F)(F)F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[N:6]([C:7]2[CH:12]=[CH:11][C:10]([C:13]([F:16])([F:15])[F:14])=[CH:9][CH:8]=2)[N:5]=[CH:4][C:3]=1[C:17](Cl)=[O:18].[NH2:20][C:21]1[CH:22]=[CH:23][C:24]([O:29][CH2:30][CH2:31][CH2:32][N:33]2[CH2:38][CH2:37][O:36][CH2:35][CH2:34]2)=[C:25]([CH:28]=1)[C:26]#[N:27]>>[C:26]([C:25]1[CH:28]=[C:21]([NH:20][C:17]([C:3]2[CH:4]=[N:5][N:6]([C:7]3[CH:12]=[CH:11][C:10]([C:13]([F:16])([F:15])[F:14])=[CH:9][CH:8]=3)[C:2]=2[CH3:1])=[O:18])[CH:22]=[CH:23][C:24]=1[O:29][CH2:30][CH2:31][CH2:32][N:33]1[CH2:38][CH2:37][O:36][CH2:35][CH2:34]1)#[N:27]"]}
{"input": "CC(C)N.CCOC(=O)C1=NOC2=C(Cl)C(N3C[C@@H](C)O[C@@H](C)C3)=C(CO[Si](C3=CC=CC=C3)(C3=CC=CC=C3)C(C)(C)C)N=C12", "output": "CC(C)NC(=O)C1=NOC2=C(Cl)C(N3C[C@@H](C)O[C@@H](C)C3)=C(CO[Si](C3=CC=CC=C3)(C3=CC=CC=C3)C(C)(C)C)N=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si:1]([O:18][CH2:19][C:20]1[N:25]=[C:24]2[C:26]([C:29]([O:31]CC)=O)=[N:27][O:28][C:23]2=[C:22]([Cl:34])[C:21]=1[N:35]1[CH2:40][C@H:39]([CH3:41])[O:38][C@H:37]([CH3:42])[CH2:36]1)([C:14]([CH3:17])([CH3:16])[CH3:15])([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH:43]([NH2:46])([CH3:45])[CH3:44]>>[Si:1]([O:18][CH2:19][C:20]1[N:25]=[C:24]2[C:26]([C:29]([NH:46][CH:43]([CH3:45])[CH3:44])=[O:31])=[N:27][O:28][C:23]2=[C:22]([Cl:34])[C:21]=1[N:35]1[CH2:40][C@H:39]([CH3:41])[O:38][C@H:37]([CH3:42])[CH2:36]1)([C:14]([CH3:15])([CH3:16])[CH3:17])([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "CC(=O)NC1=CC(C2=CC=C([N+](=O)[O-])C=C2)=C2C=C(Cl)C=CC2=N1.Cl.[Fe]", "output": "NC1=CC=C(C2=CC(N)=NC3=CC=C(Cl)C=C23)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.C([NH:5][C:6]1[CH:15]=[C:14]([C:16]2[CH:21]=[CH:20][C:19]([N+:22]([O-])=O)=[CH:18][CH:17]=2)[C:13]2[C:8](=[CH:9][CH:10]=[C:11]([Cl:25])[CH:12]=2)[N:7]=1)(=O)C>[Fe]>[NH2:5][C:6]1[CH:15]=[C:14]([C:16]2[CH:17]=[CH:18][C:19]([NH2:22])=[CH:20][CH:21]=2)[C:13]2[C:8](=[CH:9][CH:10]=[C:11]([Cl:25])[CH:12]=2)[N:7]=1"]}
{"input": "C#CCCC1=NC2=CC=CC=C2O1.ClC1=CC=NC(Cl)=N1", "output": "ClC1=NC=CC(C#CCCC2=NC3=CC=CC=C3O2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[N:7]=[C:6](Cl)[CH:5]=[CH:4][N:3]=1.[CH2:9]([C:13]1[O:14][C:15]2[CH:21]=[CH:20][CH:19]=[CH:18][C:16]=2[N:17]=1)[CH2:10][C:11]#[CH:12]>>[Cl:1][C:2]1[N:7]=[C:6]([C:12]#[C:11][CH2:10][CH2:9][C:13]2[O:14][C:15]3[CH:21]=[CH:20][CH:19]=[CH:18][C:16]=3[N:17]=2)[CH:5]=[CH:4][N:3]=1"]}
{"input": "C1COCCO1.CC(C)(C)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1.O.O=C(OCC1C2=CC=CC=C2C2=CC=CC=C21)ON1C(=O)CCC1=O", "output": "CC(C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:17])[C@H:7]([CH2:9][C:10]1[CH:15]=[CH:14][C:13]([OH:16])=[CH:12][CH:11]=1)[NH2:8])([CH3:4])([CH3:3])[CH3:2].[C:18](ON1C(=O)CCC1=O)([O:20][CH2:21][CH:22]1[C:34]2[C:29](=[CH:30][CH:31]=[CH:32][CH:33]=2)[C:28]2[C:23]1=[CH:24][CH:25]=[CH:26][CH:27]=2)=[O:19]>O1CCOCC1.O>[C:1]([O:5][C:6](=[O:17])[C@@H:7]([NH:8][C:18]([O:20][CH2:21][CH:22]1[C:23]2[CH:24]=[CH:25][CH:26]=[CH:27][C:28]=2[C:29]2[C:34]1=[CH:33][CH:32]=[CH:31][CH:30]=2)=[O:19])[CH2:9][C:10]1[CH:15]=[CH:14][C:13]([OH:16])=[CH:12][CH:11]=1)([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "CN(C)C=O.N#CCCl.O=C([O-])[O-].OCCCN1CCNCC1.[I-].[K+].[Na+]", "output": "N#CCN1CCN(CCCO)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1([CH2:7][CH2:8][CH2:9][OH:10])[CH2:6][CH2:5][NH:4][CH2:3][CH2:2]1.Cl[CH2:12][C:13]#[N:14].C(=O)([O-])[O-].[K+].[K+].[I-].[Na+]>CN(C=O)C>[C:13]([CH2:12][N:4]1[CH2:5][CH2:6][N:1]([CH2:7][CH2:8][CH2:9][OH:10])[CH2:2][CH2:3]1)#[N:14]"]}
{"input": "C=C(C)C1=CC=C(O)C=C1.CC(C)(C1=CC=C(N)C=C1)C1=CC=C(O)C=C1.CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1.CC(C)C1=CC=C(O)C=C1.CNC1=CC=CC=C1.OC1=CC=CC=C1", "output": "CNC1=CC=C(C(C)(C)C2=CC=C(O)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1(O)C=CC=CC=1.[CH:8]([C:11]1[CH:16]=[CH:15][C:14]([OH:17])=[CH:13][CH:12]=1)([CH3:10])[CH3:9].OC1C=CC(C(C2C=CC(O)=CC=2)(C)C)=CC=1.C(C1C=CC(O)=CC=1)(C)=C.[CH3:45][NH:46][C:47]1[CH:52]=[CH:51][CH:50]=[CH:49][CH:48]=1.OC1C=CC(C(C2C=CC(N)=CC=2)(C)C)=CC=1>>[OH:17][C:14]1[CH:15]=[CH:16][C:11]([C:8]([C:50]2[CH:51]=[CH:52][C:47]([NH:46][CH3:45])=[CH:48][CH:49]=2)([CH3:10])[CH3:9])=[CH:12][CH:13]=1"]}
{"input": "BrC1=CC=CC(Br)=N1.CCCC[Sn](CCCC)(CCCC)C1=CN=C2N=C(C(C)(C)O[Si](CC)(CC)CC)C=CN12", "output": "CC[Si](CC)(CC)OC(C)(C)C1=NC2=NC=C(C3=CC=CC(Br)=N3)N2C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Br:8])[N:3]=1.[CH3:9][C:10]([C:20]1[CH:25]=[CH:24][N:23]2[C:26]([Sn](CCCC)(CCCC)CCCC)=[CH:27][N:28]=[C:22]2[N:21]=1)([O:12][Si:13]([CH2:18][CH3:19])([CH2:16][CH3:17])[CH2:14][CH3:15])[CH3:11]>>[Br:8][C:4]1[N:3]=[C:2]([C:26]2[N:23]3[CH:24]=[CH:25][C:20]([C:10]([CH3:9])([O:12][Si:13]([CH2:14][CH3:15])([CH2:18][CH3:19])[CH2:16][CH3:17])[CH3:11])=[N:21][C:22]3=[N:28][CH:27]=2)[CH:7]=[CH:6][CH:5]=1"]}
{"input": "C1CCOC1.CCN(CC)CC.Cl.FC1(F)CCNCC1.S=C(N1C=CN=C1)N1C=CN=C1", "output": "NC(=S)N1CCC(F)(F)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[F:2][C:3]1([F:9])[CH2:8][CH2:7][NH:6][CH2:5][CH2:4]1.C(N(CC)CC)C.C1N=C[N:19]([C:22](N2C=NC=C2)=[S:23])C=1>C1COCC1>[F:2][C:3]1([F:9])[CH2:8][CH2:7][N:6]([C:22]([NH2:19])=[S:23])[CH2:5][CH2:4]1"]}
{"input": "CC(C)(C)N1N=CC=C1NC1=CC=CC(CC2(C(=O)O)CCN(C(=O)C3=CC=CC(C(F)(F)F)=C3F)CC2)=N1.CC(C)(C)OC(=O)NN.CCN=C=NCCCN(C)C.Cl.ClC(Cl)Cl.O=C([O-])O.[Na+]", "output": "CC(C)(C)OC(=O)NNC(=O)C1(CC2=CC=CC(NC3=CC=NN3C(C)(C)C)=N2)CCN(C(=O)C2=CC=CC(C(F)(F)F)=C2F)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([N:5]1[C:9]([NH:10][C:11]2[N:16]=[C:15]([CH2:17][C:18]3([C:37](O)=[O:38])[CH2:23][CH2:22][N:21]([C:24](=[O:36])[C:25]4[CH:30]=[CH:29][CH:28]=[C:27]([C:31]([F:34])([F:33])[F:32])[C:26]=4[F:35])[CH2:20][CH2:19]3)[CH:14]=[CH:13][CH:12]=2)=[CH:8][CH:7]=[N:6]1)([CH3:4])([CH3:3])[CH3:2].[C:40]([O:44][C:45]([CH3:48])([CH3:47])[CH3:46])(=[O:43])[NH:41][NH2:42].Cl.CN(C)CCCN=C=NCC.C(=O)(O)[O-].[Na+]>C(Cl)(Cl)Cl>[C:1]([N:5]1[C:9]([NH:10][C:11]2[N:16]=[C:15]([CH2:17][C:18]3([C:37]([NH:42][NH:41][C:40]([O:44][C:45]([CH3:48])([CH3:47])[CH3:46])=[O:43])=[O:38])[CH2:23][CH2:22][N:21]([C:24](=[O:36])[C:25]4[CH:30]=[CH:29][CH:28]=[C:27]([C:31]([F:33])([F:34])[F:32])[C:26]=4[F:35])[CH2:20][CH2:19]3)[CH:14]=[CH:13][CH:12]=2)=[CH:8][CH:7]=[N:6]1)([CH3:3])([CH3:4])[CH3:2]"]}
{"input": "CC(=O)C(CC#CC1(O)CCCCC1)CCCC1=CC=C(C(=O)O)C=C1.CCOC(C)=O.[H][H].[Pt]", "output": "CC(=O)C(CCCC1=CC=C(C(=O)O)C=C1)CCCC1(O)CCCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH:4]([CH2:17][C:18]#[C:19][C:20]1([OH:26])[CH2:25][CH2:24][CH2:23][CH2:22][CH2:21]1)[CH2:5][CH2:6][CH2:7][C:8]1[CH:16]=[CH:15][C:11]([C:12]([OH:14])=[O:13])=[CH:10][CH:9]=1)(=[O:3])[CH3:2].[H][H]>C(OCC)(=O)C.[Pt]>[C:1]([CH:4]([CH2:17][CH2:18][CH2:19][C:20]1([OH:26])[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]1)[CH2:5][CH2:6][CH2:7][C:8]1[CH:16]=[CH:15][C:11]([C:12]([OH:14])=[O:13])=[CH:10][CH:9]=1)(=[O:3])[CH3:2]"]}
{"input": "CC(C)(C)OC(=O)NC1CCC(NC(=O)C2=CC(O)=CC(OC3=CC=C(C#N)C=C3)=C2)CC1.CCOC(=O)CCCCBr", "output": "CCOC(=O)CCCCOC1=CC(OC2=CC=C(C#N)C=C2)=CC(C(=O)NC2CCC(NC(=O)OC(C)(C)C)CC2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:33])[NH:7][CH:8]1[CH2:13][CH2:12][CH:11]([NH:14][C:15](=[O:32])[C:16]2[CH:21]=[C:20]([OH:22])[CH:19]=[C:18]([O:23][C:24]3[CH:29]=[CH:28][C:27]([C:30]#[N:31])=[CH:26][CH:25]=3)[CH:17]=2)[CH2:10][CH2:9]1)([CH3:4])([CH3:3])[CH3:2].[CH2:34]([O:36][C:37](=[O:43])[CH2:38][CH2:39][CH2:40][CH2:41]Br)[CH3:35]>>[CH2:34]([O:36][C:37](=[O:43])[CH2:38][CH2:39][CH2:40][CH2:41][O:22][C:20]1[CH:19]=[C:18]([O:23][C:24]2[CH:29]=[CH:28][C:27]([C:30]#[N:31])=[CH:26][CH:25]=2)[CH:17]=[C:16]([C:15](=[O:32])[NH:14][CH:11]2[CH2:12][CH2:13][CH:8]([NH:7][C:6]([O:5][C:1]([CH3:4])([CH3:2])[CH3:3])=[O:33])[CH2:9][CH2:10]2)[CH:21]=1)[CH3:35]"]}
{"input": "C1=CC=C(C2=CNC=C2)N=C1.CN(C)C=O.N#CC1=CC=CC(F)=C1.O=C([O-])[O-].[K+]", "output": "N#CC1=CC=CC(N2C=CC(C3=CC=CC=N3)=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH:5]=[CH:4][C:3]([C:6]2[CH:11]=[CH:10][CH:9]=[CH:8][N:7]=2)=[CH:2]1.F[C:13]1[CH:14]=[C:15]([CH:18]=[CH:19][CH:20]=1)[C:16]#[N:17].C(=O)([O-])[O-].[K+].[K+]>CN(C=O)C>[N:7]1[CH:8]=[CH:9][CH:10]=[CH:11][C:6]=1[C:3]1[CH:4]=[CH:5][N:1]([C:13]2[CH:14]=[C:15]([CH:18]=[CH:19][CH:20]=2)[C:16]#[N:17])[CH:2]=1"]}
{"input": "NC(N)=O.O.O=C1NC(=O)C2=CC([N+](=O)[O-])=C(Cl)C=C12", "output": "NC1=CC2=C(C=C1[N+](=O)[O-])C(=O)NC2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][C:10]=1[N+:11]([O-:13])=[O:12])[C:7](=[O:14])[NH:6][C:5]2=[O:15].[NH2:16]C(N)=O>O>[NH2:16][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][C:10]=1[N+:11]([O-:13])=[O:12])[C:7](=[O:14])[NH:6][C:5]2=[O:15]"]}
{"input": "CCCCCC(=O)C1=C(CBr)N=C2C=C(OC)C(OC)=CC2=C1C1=CC=C(OC)C(OC)=C1.CN1C=CN=C1S", "output": "CCCCCC(=O)C1=C(CSC2=NC=CN2C)N=C2C=C(OC)C(OC)=CC2=C1C1=CC=C(OC)C(OC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][C:3]1[C:12]([C:13](=[O:19])[CH2:14][CH2:15][CH2:16][CH2:17][CH3:18])=[C:11]([C:20]2[CH:25]=[CH:24][C:23]([O:26][CH3:27])=[C:22]([O:28][CH3:29])[CH:21]=2)[C:10]2[C:5](=[CH:6][C:7]([O:32][CH3:33])=[C:8]([O:30][CH3:31])[CH:9]=2)[N:4]=1.[SH:34][C:35]1[N:36]([CH3:40])[CH:37]=[CH:38][N:39]=1>>[CH3:29][O:28][C:22]1[CH:21]=[C:20]([C:11]2[C:10]3[C:5](=[CH:6][C:7]([O:32][CH3:33])=[C:8]([O:30][CH3:31])[CH:9]=3)[N:4]=[C:3]([CH2:2][S:34][C:35]3[N:36]([CH3:40])[CH:37]=[CH:38][N:39]=3)[C:12]=2[C:13](=[O:19])[CH2:14][CH2:15][CH2:16][CH2:17][CH3:18])[CH:25]=[CH:24][C:23]=1[O:26][CH3:27]"]}
{"input": "CC1=C(C)C2=C(Cl)N=C(C3=CN=CC=N3)N=C2S1.NCCC1=CC=CC=C1", "output": "CC1=C(C)C2=C(NCCC3=CC=CC=C3)N=C(C3=CN=CC=N3)N=C2S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH2:9])[CH2:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.Cl[C:11]1[C:12]2[C:25]([CH3:26])=[C:24]([CH3:27])[S:23][C:13]=2[N:14]=[C:15]([C:17]2[CH:22]=[N:21][CH:20]=[CH:19][N:18]=2)[N:16]=1>>[N:18]1[CH:19]=[CH:20][N:21]=[CH:22][C:17]=1[C:15]1[N:16]=[C:11]([NH:9][CH2:1][CH2:2][C:3]2[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=2)[C:12]2[C:25]([CH3:26])=[C:24]([CH3:27])[S:23][C:13]=2[N:14]=1"]}
{"input": "CCCCCC.CCOC1=CC=CC2=CC=CC=C12.CCOCC.CC[Al](Cl)CC.[Li]C(C)(C)C.[Li]C1(OCC)CC=CC2=CC=CC=C21", "output": "CCOC1=CC=CC2=CC=CC([Al](CC)CC)=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Al:1](Cl)([CH2:4][CH3:5])[CH2:2][CH3:3].[CH2:7]([O:9][C:10]1([Li])[C:19]2[C:14](=[CH:15][CH:16]=[CH:17][CH:18]=2)[CH:13]=[CH:12][CH2:11]1)[CH3:8].C([Li])(C)(C)C.C(OC1C2C(=CC=CC=2)C=CC=1)C>CCCCCC.C(OCC)C>[CH2:7]([O:9][C:10]1[CH:11]=[CH:12][CH:13]=[C:14]2[C:19]=1[C:18]([Al:1]([CH2:4][CH3:5])[CH2:2][CH3:3])=[CH:17][CH:16]=[CH:15]2)[CH3:8]"]}
{"input": "CN1CCCN2C1=CC(Cl)=NC2=O.OCC1=CC=C(OC2=CC=CC(C(F)(F)F)=C2)C=C1", "output": "CN1CCCN2C1=CC(OCC1=CC=C(OC3=CC=CC(C(F)(F)F)=C3)C=C1)=NC2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:19])([F:18])[C:3]1[CH:4]=[C:5]([CH:15]=[CH:16][CH:17]=1)[O:6][C:7]1[CH:12]=[CH:11][C:10]([CH2:13][OH:14])=[CH:9][CH:8]=1.Cl[C:21]1[CH:31]=[C:25]2[N:26]([CH3:30])[CH2:27][CH2:28][CH2:29][N:24]2[C:23](=[O:32])[N:22]=1>>[CH3:30][N:26]1[CH2:27][CH2:28][CH2:29][N:24]2[C:23](=[O:32])[N:22]=[C:21]([O:14][CH2:13][C:10]3[CH:9]=[CH:8][C:7]([O:6][C:5]4[CH:15]=[CH:16][CH:17]=[C:3]([C:2]([F:18])([F:19])[F:1])[CH:4]=4)=[CH:12][CH:11]=3)[CH:31]=[C:25]12"]}
{"input": "CC#N.CC1(C)OB(C2=CC=C(OC3=CC=CC=C3)C(C#N)=C2)OC1(C)C.COC(=O)[C@H]1[C@H]2C[C@@H]3C4=C(CCN3C[C@H]2C[C@@H](OC(=O)C2=CC(OC)=C(OC)C(OC)=C2)[C@@H]1OC)C1=CC=C(OC)C=C1N4.FC1=CC(Br)=CC=C1OC1=CC=CC=C1", "output": "CC1(C)OB(C2=CC=C(OC3=CC=CC=C3)C(F)=C2)OC1(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][C:5]([O:8][C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)=[C:4]([F:15])[CH:3]=1.O(C1C=CC([B:31]2[O:35][C:34]([CH3:37])([CH3:36])[C:33]([CH3:39])([CH3:38])[O:32]2)=CC=1C#N)C1C=CC=CC=1.CO[C@@H]1[C@@H](C(OC)=O)[C@@H]2[C@@H](CN3[C@H](C2)C2NC4C=C(OC)C=CC=4C=2CC3)C[C@H]1OC(C1C=C(OC)C(OC)=C(OC)C=1)=O>C(#N)C>[F:15][C:4]1[CH:3]=[C:2]([B:31]2[O:35][C:34]([CH3:37])([CH3:36])[C:33]([CH3:39])([CH3:38])[O:32]2)[CH:7]=[CH:6][C:5]=1[O:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1"]}
{"input": "CCOC(=O)CC1=CSC(NC2=CC=C(N3C=NC(C)=C3)C(OC)=C2)=N1.C[Al](C)C.NC1=CC=C(F)C=C1.NC1=CC=CC=C1", "output": "COC1=CC(NC2=NC(CC(=O)NC3=CC=C(F)C=C3)=CS2)=CC=C1N1C=NC(C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:3][C:4](=O)[CH2:5][C:6]1[N:7]=[C:8]([NH:11][C:12]2[CH:17]=[CH:16][C:15]([N:18]3[CH:22]=[C:21]([CH3:23])[N:20]=[CH:19]3)=[C:14]([O:24][CH3:25])[CH:13]=2)[S:9][CH:10]=1)C.[F:27][C:28]1[CH:34]=[CH:33][C:31]([NH2:32])=[CH:30][CH:29]=1.NC1C=CC=CC=1.C[Al](C)C>>[F:27][C:28]1[CH:34]=[CH:33][C:31]([NH:32][C:4](=[O:3])[CH2:5][C:6]2[N:7]=[C:8]([NH:11][C:12]3[CH:17]=[CH:16][C:15]([N:18]4[CH:22]=[C:21]([CH3:23])[N:20]=[CH:19]4)=[C:14]([O:24][CH3:25])[CH:13]=3)[S:9][CH:10]=2)=[CH:30][CH:29]=1"]}
{"input": "C1=CC=CC=C1.C1=CC=[NH+]C=C1.COC(=O)CCCCCC(C1=CC=C(F)C=C1)C1=C2CCCCC2=C(C)C(C)=C1OC.O=[Cr](=O)([O-])Cl", "output": "COC(=O)CCCCCC(C1=CC=C(F)C=C1)C1=C2CCCC(=O)C2=C(C)C(C)=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]([C:18]2[C:27]3[CH2:26][CH2:25][CH2:24][CH2:23][C:22]=3[C:21]([CH3:28])=[C:20]([CH3:29])[C:19]=2[O:30][CH3:31])[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][C:14]([O:16][CH3:17])=[O:15])=[CH:4][CH:3]=1.[Cr](Cl)([O-])(=O)=[O:33].[NH+]1C=CC=CC=1>C1C=CC=CC=1>[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]([C:18]2[C:19]([O:30][CH3:31])=[C:20]([CH3:29])[C:21]([CH3:28])=[C:22]3[C:27]=2[CH2:26][CH2:25][CH2:24][C:23]3=[O:33])[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][C:14]([O:16][CH3:17])=[O:15])=[CH:4][CH:3]=1"]}
{"input": "C#C[Si](C)(C)C.C1CCOC1.CCCCCC.CCOC1=CC=C(OCC2CCC(C3CCC(=O)OC3)CC2)C(F)=C1F.[Cl-].[Li]CCCC.[NH4+]", "output": "CCOC1=CC=C(OCC2CCC(C3CCC(O)(C#C[Si](C)(C)C)OC3)CC2)C(F)=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][Si:2]([C:5]#[CH:6])([CH3:4])[CH3:3].C([Li])CCC.[CH2:12]([O:14][C:15]1[CH:35]=[CH:34][C:18]([O:19][CH2:20][CH:21]2[CH2:26][CH2:25][CH:24]([CH:27]3[CH2:32][O:31][C:30](=[O:33])[CH2:29][CH2:28]3)[CH2:23][CH2:22]2)=[C:17]([F:36])[C:16]=1[F:37])[CH3:13].[Cl-].[NH4+]>C1COCC1.CCCCCC>[CH2:12]([O:14][C:15]1[CH:35]=[CH:34][C:18]([O:19][CH2:20][CH:21]2[CH2:26][CH2:25][CH:24]([CH:27]3[CH2:32][O:31][C:30]([C:6]#[C:5][Si:2]([CH3:4])([CH3:3])[CH3:1])([OH:33])[CH2:29][CH2:28]3)[CH2:23][CH2:22]2)=[C:17]([F:36])[C:16]=1[F:37])[CH3:13]"]}
{"input": "C1COCCO1.CC(C)(C)OC(=O)N1CCC[C@@H]1COC1=CC=C(OCC2=CC=CC=C2)C=C1.Cl", "output": "C1=CC=C(COC2=CC=C(OC[C@H]3CCCN3)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([N:8]1[CH2:12][CH2:11][CH2:10][C@@H:9]1[CH2:13][O:14][C:15]1[CH:20]=[CH:19][C:18]([O:21][CH2:22][C:23]2[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=2)=[CH:17][CH:16]=1)=O)(C)(C)C.[ClH:29]>O1CCOCC1>[ClH:29].[CH2:22]([O:21][C:18]1[CH:19]=[CH:20][C:15]([O:14][CH2:13][C@H:9]2[CH2:10][CH2:11][CH2:12][NH:8]2)=[CH:16][CH:17]=1)[C:23]1[CH:24]=[CH:25][CH:26]=[CH:27][CH:28]=1"]}
{"input": "C1COCCO1.COCN(C1=CC(Cl)=CN=C1C(=O)C1=CC=CC=C1C(=O)O)S(=O)(=O)C1=CC=C(Cl)C(C(F)(F)F)=C1.Cl.O", "output": "O=C(O)C1=CC=CC=C1C(=O)C1=NC=C(Cl)C=C1NS(=O)(=O)C1=CC=C(Cl)C(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([N:19]([S:23]([C:26]2[CH:31]=[CH:30][C:29]([Cl:32])=[C:28]([C:33]([F:36])([F:35])[F:34])[CH:27]=2)(=[O:25])=[O:24])COC)[C:5]([C:8]([C:10]2[CH:18]=[CH:17][CH:16]=[CH:15][C:11]=2[C:12]([OH:14])=[O:13])=[O:9])=[N:6][CH:7]=1.O>Cl.O1CCOCC1>[Cl:1][C:2]1[CH:3]=[C:4]([NH:19][S:23]([C:26]2[CH:31]=[CH:30][C:29]([Cl:32])=[C:28]([C:33]([F:36])([F:35])[F:34])[CH:27]=2)(=[O:24])=[O:25])[C:5]([C:8]([C:10]2[CH:18]=[CH:17][CH:16]=[CH:15][C:11]=2[C:12]([OH:14])=[O:13])=[O:9])=[N:6][CH:7]=1"]}
{"input": "CN1C=CC(C(=O)O)=C1.COC(=O)C1=CN(C)C(C(=O)C2=CC=CC(Cl)=C2)=C1", "output": "COC(=O)C1=CN(C)C(C(=O)C2CCCCC2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[C:6]([C:7](=[O:15])[C:8]2[CH:13]=[CH:12][CH:11]=[C:10](Cl)[CH:9]=2)=[CH:5][C:4]([C:16]([O:18][CH3:19])=[O:17])=[CH:3]1.CN1C=CC(C(O)=O)=C1>>[CH3:1][N:2]1[C:6]([C:7]([CH:8]2[CH2:13][CH2:12][CH2:11][CH2:10][CH2:9]2)=[O:15])=[CH:5][C:4]([C:16]([O:18][CH3:19])=[O:17])=[CH:3]1"]}
{"input": "CC1=CC(OCCCO)=CC(OS(=O)(=O)C2=CC=CC=C2S(C)(=O)=O)=C1.CCN(C(C)C)C(C)C.CS(C)=O.ClCCl", "output": "CC1=CC(OCCC=O)=CC(OS(=O)(=O)C2=CC=CC=C2S(C)(=O)=O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:3]=[C:4]([O:13][S:14]([C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=2[S:23]([CH3:26])(=[O:25])=[O:24])(=[O:16])=[O:15])[CH:5]=[C:6]([CH:12]=1)[O:7][CH2:8][CH2:9][CH2:10][OH:11].CS(C)=O.C(N(CC)C(C)C)(C)C>ClCCl>[CH3:1][C:2]1[CH:3]=[C:4]([O:13][S:14]([C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=2[S:23]([CH3:26])(=[O:24])=[O:25])(=[O:15])=[O:16])[CH:5]=[C:6]([CH:12]=1)[O:7][CH2:8][CH2:9][CH:10]=[O:11]"]}
{"input": "CC(=O)O.CC(=O)OC(C)=O.CSC1=NC(=O)NC(C)=C1Br.CSC1=NC(=O)NC=C1.O=C1CCC(=O)N1Br.O=S([O-])O.[Na+]", "output": "CSC1=NC(=O)NC=C1Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CSC1C=CNC(=O)N=1.[CH3:10][S:11][C:12]1[C:17]([Br:18])=[C:16](C)[NH:15][C:14](=[O:20])[N:13]=1.C(OC(=O)C)(=O)C.BrN1C(=O)CCC1=O.S(=O)(O)[O-].[Na+]>C(O)(=O)C>[CH3:10][S:11][C:12]1[C:17]([Br:18])=[CH:16][NH:15][C:14](=[O:20])[N:13]=1"]}
{"input": "CC1=C(S(=O)(=O)NC(C)(C)CO)SC(N)=N1.O=C(O)C1=C2N=C(C3=CC=C(C(F)(F)F)C(OCC(F)(F)F)=C3)C=C(C(F)(F)F)N2N=C1", "output": "CC1=C(S(=O)(=O)NC(C)(C)CO)SC(NC(=O)C2=C3N=C(C4=CC=C(C(F)(F)F)C(OCC(F)(F)F)=C4)C=C(C(F)(F)F)N3N=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:32])([F:31])[CH2:3][O:4][C:5]1[CH:6]=[C:7]([C:15]2[CH:20]=[C:19]([C:21]([F:24])([F:23])[F:22])[N:18]3[N:25]=[CH:26][C:27]([C:28](O)=[O:29])=[C:17]3[N:16]=2)[CH:8]=[CH:9][C:10]=1[C:11]([F:14])([F:13])[F:12].[OH:33][CH2:34][C:35]([NH:38][S:39]([C:42]1[S:46][C:45]([NH2:47])=[N:44][C:43]=1[CH3:48])(=[O:41])=[O:40])([CH3:37])[CH3:36]>>[OH:33][CH2:34][C:35]([NH:38][S:39]([C:42]1[S:46][C:45]([NH:47][C:28]([C:27]2[CH:26]=[N:25][N:18]3[C:19]([C:21]([F:22])([F:24])[F:23])=[CH:20][C:15]([C:7]4[CH:8]=[CH:9][C:10]([C:11]([F:14])([F:13])[F:12])=[C:5]([O:4][CH2:3][C:2]([F:32])([F:31])[F:1])[CH:6]=4)=[N:16][C:17]=23)=[O:29])=[N:44][C:43]=1[CH3:48])(=[O:41])=[O:40])([CH3:37])[CH3:36]"]}
{"input": "C#CCN1C(=O)C(=O)C2=CC=CC=C21.CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(SC(I)=C3)N12.CCOC(C)=O", "output": "CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(SC(C#CCN4C(=O)C(=O)C5=CC=CC=C54)=C3)N12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[C:14]2[CH:15]=[C:16](I)[S:17][C:13]=2[N:12]2[C:19]([CH3:22])=[N:20][N:21]=[C:11]2[CH2:10][N:9]=1.[CH2:23]([N:26]1[C:34]2[C:29](=[CH:30][CH:31]=[CH:32][CH:33]=2)[C:28](=[O:35])[C:27]1=[O:36])[C:24]#[CH:25]>C(OCC)(=O)C>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[C:14]2[CH:15]=[C:16]([C:25]#[C:24][CH2:23][N:26]3[C:34]4[C:29](=[CH:30][CH:31]=[CH:32][CH:33]=4)[C:28](=[O:35])[C:27]3=[O:36])[S:17][C:13]=2[N:12]2[C:19]([CH3:22])=[N:20][N:21]=[C:11]2[CH2:10][N:9]=1"]}
{"input": "CC(C)(C)[O-].CN1CCCC1=O.ON=C(NC1=CC=C(Br)C=C1)C1=CC=C(C(F)(F)F)C=C1F.[K+]", "output": "FC(F)(F)C1=CC=C2C(NC3=CC=C(Br)C=C3)=NOC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][C:9](=[N:21][OH:22])[C:10]2[CH:15]=[CH:14][C:13]([C:16]([F:19])([F:18])[F:17])=[CH:12][C:11]=2F)=[CH:4][CH:3]=1.CC(C)([O-])C.[K+]>CN1CCCC1=O>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][C:9]2[C:10]3[CH:15]=[CH:14][C:13]([C:16]([F:19])([F:18])[F:17])=[CH:12][C:11]=3[O:22][N:21]=2)=[CH:4][CH:3]=1"]}
{"input": "C=CC(=O)OC(C)(C)C.CC#N.CC1(C)OB(C2=CNN=C2)OC1(C)C.[Cs+].[F-]", "output": "CC(C)(C)OC(=O)CCN1C=C(B2OC(C)(C)C(C)(C)O2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:14])[C:6]([CH3:8])([CH3:7])[O:5][B:4]([C:9]2[CH:10]=[N:11][NH:12][CH:13]=2)[O:3]1.[F-].[Cs+].[C:17]([O:21][C:22]([CH3:25])([CH3:24])[CH3:23])(=[O:20])[CH:18]=[CH2:19]>C(#N)C>[CH3:1][C:2]1([CH3:14])[C:6]([CH3:7])([CH3:8])[O:5][B:4]([C:9]2[CH:13]=[N:12][N:11]([CH2:19][CH2:18][C:17]([O:21][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:20])[CH:10]=2)[O:3]1"]}
{"input": "C1CCOC1.CC1(C)OC[C@@H](CN2C=CC(NC(=O)[C@H](CC3CCCC3)N3CC(OC4=C(F)C=CC=C4F)=CC3=O)=N2)O1.CCOC(C)=O.Cl", "output": "O=C(NC1=NN(C[C@@H](O)CO)C=C1)[C@H](CC1CCCC1)N1CC(OC2=C(F)C=CC=C2F)=CC1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([CH2:6][C@H:7]([N:24]2[CH2:28][C:27]([O:29][C:30]3[C:35]([F:36])=[CH:34][CH:33]=[CH:32][C:31]=3[F:37])=[CH:26][C:25]2=[O:38])[C:8]([NH:10][C:11]2[CH:15]=[CH:14][N:13]([CH2:16][C@@H:17]3[CH2:21][O:20]C(C)(C)[O:18]3)[N:12]=2)=[O:9])[CH2:5][CH2:4][CH2:3][CH2:2]1.Cl>O1CCCC1.C(OCC)(=O)C>[CH:1]1([CH2:6][C@H:7]([N:24]2[CH2:28][C:27]([O:29][C:30]3[C:35]([F:36])=[CH:34][CH:33]=[CH:32][C:31]=3[F:37])=[CH:26][C:25]2=[O:38])[C:8]([NH:10][C:11]2[CH:15]=[CH:14][N:13]([CH2:16][C@@H:17]([OH:18])[CH2:21][OH:20])[N:12]=2)=[O:9])[CH2:2][CH2:3][CH2:4][CH2:5]1"]}
{"input": "NC1=NNC=C1C1=CC=CN=C1.O=C(CC(=O)C(F)(F)F)C1=CC=CC(C(F)(F)F)=C1", "output": "FC(F)(F)C1=CC=CC(C2=NC3=C(C4=CC=CN=C4)C=NN3C(C(F)(F)F)=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:19])([F:18])[C:3]1[CH:4]=[C:5]([C:9](=O)[CH2:10][C:11](=O)[C:12]([F:15])([F:14])[F:13])[CH:6]=[CH:7][CH:8]=1.[NH2:20][C:21]1[C:25]([C:26]2[CH:27]=[N:28][CH:29]=[CH:30][CH:31]=2)=[CH:24][NH:23][N:22]=1>>[F:1][C:2]([F:19])([F:18])[C:3]1[CH:4]=[C:5]([C:9]2[CH:10]=[C:11]([C:12]([F:15])([F:14])[F:13])[N:22]3[N:23]=[CH:24][C:25]([C:26]4[CH:27]=[N:28][CH:29]=[CH:30][CH:31]=4)=[C:21]3[N:20]=2)[CH:6]=[CH:7][CH:8]=1"]}
{"input": "CC(=O)O.CCN(CC)CC.C[C@@H](N)C1=CC(F)=CC(F)=C1.Cl.Cl[Ti](Cl)(Cl)Cl.O=C(C1=CC=C(Cl)C=C1)C1=CC=CC([N+](=O)[O-])=C1.[BH3-]C#N.[Na+]", "output": "C[C@@H](NC(C1=CC=C(Cl)C=C1)C1=CC=CC([N+](=O)[O-])=C1)C1=CC(F)=CC(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:5]=[C:6]([C:10]([C:12]2[CH:17]=[CH:16][C:15]([Cl:18])=[CH:14][CH:13]=2)=O)[CH:7]=[CH:8][CH:9]=1)([O-:3])=[O:2].Cl.[F:20][C:21]1[CH:22]=[C:23]([C@H:28]([NH2:30])[CH3:29])[CH:24]=[C:25]([F:27])[CH:26]=1.C(N(CC)CC)C.C([BH3-])#N.[Na+]>[Ti](Cl)(Cl)(Cl)Cl.C(O)(=O)C>[Cl:18][C:15]1[CH:16]=[CH:17][C:12]([CH:10]([C:6]2[CH:7]=[CH:8][CH:9]=[C:4]([N+:1]([O-:3])=[O:2])[CH:5]=2)[NH:30][C@@H:28]([C:23]2[CH:24]=[C:25]([F:27])[CH:26]=[C:21]([F:20])[CH:22]=2)[CH3:29])=[CH:13][CH:14]=1"]}
{"input": "CCO.ClC1=NN=C(Cl)C2=CC=CC=C12.[NaH]", "output": "CCOC1=NN=C(Cl)C2=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Na].Cl[C:3]1[C:12]2[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=2)[C:6]([Cl:13])=[N:5][N:4]=1.[CH3:14][CH2:15][OH:16]>>[Cl:13][C:6]1[C:7]2[C:12](=[CH:11][CH:10]=[CH:9][CH:8]=2)[C:3]([O:16][CH2:15][CH3:14])=[N:4][N:5]=1", "[Na].Cl[C:3]1[C:12]2[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=2)[C:6]([Cl:13])=[N:5][N:4]=1.[CH2:14]([OH:16])[CH3:15]>>[CH2:14]([O:16][C:3]1[C:12]2[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=2)[C:6]([Cl:13])=[N:5][N:4]=1)[CH3:15]"]}
{"input": "BrCC#CC1=CC=CC=C1.CCOC(=O)C1=CC=C(O)C(OC)=C1", "output": "CCOC(=O)C1=CC=C(OCC#CC2=CC=CC=C2)C(OC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]#[C:8][CH2:9]Br)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:11]([O:22][CH2:23][CH3:24])(=[O:21])[C:12]1[CH:20]=[CH:19][C:17]([OH:18])=[C:14]([O:15][CH3:16])[CH:13]=1>>[C:1]1([C:7]#[C:8][CH2:9][O:18][C:17]2[CH:19]=[CH:20][C:12]([C:11]([O:22][CH2:23][CH3:24])=[O:21])=[CH:13][C:14]=2[O:15][CH3:16])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1"]}
{"input": "CCCCO.FC(F)(F)C1=CC=C2NC(=S)CN=C(C3=CC=CC=C3Cl)C2=C1.NNC(=O)CO", "output": "OCC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=CC(C(F)(F)F)=CC=C3N12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:23])([F:22])[C:3]1[CH:4]=[CH:5][C:6]2[NH:12][C:11](=S)[CH2:10][N:9]=[C:8]([C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=3[Cl:20])[C:7]=2[CH:21]=1.[OH:24][CH2:25][C:26]([NH:28][NH2:29])=O>C(O)CCC>[F:1][C:2]([F:23])([F:22])[C:3]1[CH:4]=[CH:5][C:6]2[N:12]3[C:26]([CH2:25][OH:24])=[N:28][N:29]=[C:11]3[CH2:10][N:9]=[C:8]([C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=3[Cl:20])[C:7]=2[CH:21]=1"]}
{"input": "CC(C)OCCOCC1=CC=C(OCC2CO2)C=C1.NCCOC1=CC=C(C2=NNC(=O)CC2)C=C1", "output": "CC(C)OCCOCC1=CC=C(OCC(O)CNCCOC2=CC=C(C3=NNC(=O)CC3)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([O:4][CH2:5][CH2:6][O:7][CH2:8][C:9]1[CH:19]=[CH:18][C:12]([O:13][CH2:14][CH:15]2[O:17][CH2:16]2)=[CH:11][CH:10]=1)([CH3:3])[CH3:2].[NH2:20][CH2:21][CH2:22][O:23][C:24]1[CH:29]=[CH:28][C:27]([C:30]2[CH2:31][CH2:32][C:33](=[O:36])[NH:34][N:35]=2)=[CH:26][CH:25]=1>>[CH:1]([O:4][CH2:5][CH2:6][O:7][CH2:8][C:9]1[CH:19]=[CH:18][C:12]([O:13][CH2:14][CH:15]([OH:17])[CH2:16][NH:20][CH2:21][CH2:22][O:23][C:24]2[CH:25]=[CH:26][C:27]([C:30]3[CH2:31][CH2:32][C:33](=[O:36])[NH:34][N:35]=3)=[CH:28][CH:29]=2)=[CH:11][CH:10]=1)([CH3:3])[CH3:2]"]}
{"input": "C1=CC=NC=C1.CC(C)C(=N)NO.ClCCl.O.O=C(Cl)C(Cl)(Cl)Cl", "output": "CC(C)C1=NOC(C(Cl)(Cl)Cl)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][NH:2][C:3](=[NH:7])[CH:4]([CH3:6])[CH3:5].N1C=CC=CC=1.[Cl:14][C:15]([Cl:20])([Cl:19])[C:16](Cl)=O.O>ClCCl>[CH3:5][CH:4]([C:3]1[N:7]=[C:16]([C:15]([Cl:20])([Cl:19])[Cl:14])[O:1][N:2]=1)[CH3:6]"]}
{"input": "CC(C)(C)[Si](C)(C)OCCBr.CCN(C(C)C)C(C)C.COC(=O)C=CC1=CC=C(CNCCC2=CNC3=CC=CC=C23)C=C1.CS(C)=O.O", "output": "COC(=O)C=CC1=CC=C(CN(CCO[Si](C)(C)C(C)(C)C)CCC2=CNC3=CC=CC=C23)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3]([CH2:10][CH2:11][NH:12][CH2:13][C:14]2[CH:19]=[CH:18][C:17]([CH:20]=[CH:21][C:22]([O:24][CH3:25])=[O:23])=[CH:16][CH:15]=2)=[CH:2]1.C(N(C(C)C)CC)(C)C.Br[CH2:36][CH2:37][O:38][Si:39]([C:42]([CH3:45])([CH3:44])[CH3:43])([CH3:41])[CH3:40].O>CS(C)=O>[C:42]([Si:39]([CH3:41])([CH3:40])[O:38][CH2:37][CH2:36][N:12]([CH2:13][C:14]1[CH:15]=[CH:16][C:17]([CH:20]=[CH:21][C:22]([O:24][CH3:25])=[O:23])=[CH:18][CH:19]=1)[CH2:11][CH2:10][C:3]1[C:4]2[C:9](=[CH:8][CH:7]=[CH:6][CH:5]=2)[NH:1][CH:2]=1)([CH3:45])([CH3:44])[CH3:43]"]}
{"input": "C1CCOC1.CC(=O)C1=NNC(C(=O)NN(CC2=CC=C(C3=CC(Cl)=CC=C3F)C=C2)C[C@@H](O)C(=O)O)=C1.CC(=O)Cl", "output": "CC(=O)O[C@H](CN(CC1=CC=C(C2=CC(Cl)=CC=C2F)C=C1)NC(=O)C1=CC(C(C)=O)=NN1)C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1](Cl)(=[O:3])[CH3:2].[C:5]([C:8]1[CH:9]=[C:10]([C:13]([NH:15][N:16]([CH2:32][C@@H:33]([OH:37])[C:34]([OH:36])=[O:35])[CH2:17][C:18]2[CH:23]=[CH:22][C:21]([C:24]3[CH:29]=[C:28]([Cl:30])[CH:27]=[CH:26][C:25]=3[F:31])=[CH:20][CH:19]=2)=[O:14])[NH:11][N:12]=1)(=[O:7])[CH3:6].C1COCC1>>[C:1]([O:37][C@H:33]([CH2:32][N:16]([CH2:17][C:18]1[CH:23]=[CH:22][C:21]([C:24]2[CH:29]=[C:28]([Cl:30])[CH:27]=[CH:26][C:25]=2[F:31])=[CH:20][CH:19]=1)[NH:15][C:13]([C:10]1[NH:11][N:12]=[C:8]([C:5](=[O:7])[CH3:6])[CH:9]=1)=[O:14])[C:34]([OH:36])=[O:35])(=[O:3])[CH3:2]"]}
{"input": "CN.CNC1=NC2=CC=CC(OC)=C2C(=O)O1.CS(C)=O.O", "output": "CNC(=O)NC1=CC=CC(OC)=C1C(=O)NC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[C:8]2[C:9](=[O:15])[O:10][C:11]([NH:13][CH3:14])=[N:12][C:7]=2[CH:6]=[CH:5][CH:4]=1.[CH3:16][NH2:17]>CS(C)=O.O>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][CH:6]=[C:7]([NH:12][C:11]([NH:13][CH3:14])=[O:10])[C:8]=1[C:9]([NH:17][CH3:16])=[O:15]"]}
{"input": "CN1CCN(CCCN)CC1.N#CC1=CN=C2C=NC(F)=CC2=C1NC1=CC=C(F)C(Cl)=C1", "output": "CN1CCN(CCCNC2=CC3=C(NC4=CC=C(F)C(Cl)=C4)C(C#N)=CN=C3C=N2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([NH:9][C:10]2[C:19]3[C:14](=[CH:15][N:16]=[C:17](F)[CH:18]=3)[N:13]=[CH:12][C:11]=2[C:21]#[N:22])[CH:5]=[CH:6][C:7]=1[F:8].[CH3:23][N:24]1[CH2:29][CH2:28][N:27]([CH2:30][CH2:31][CH2:32][NH2:33])[CH2:26][CH2:25]1>>[Cl:1][C:2]1[CH:3]=[C:4]([NH:9][C:10]2[C:19]3[C:14](=[CH:15][N:16]=[C:17]([NH:33][CH2:32][CH2:31][CH2:30][N:27]4[CH2:26][CH2:25][N:24]([CH3:23])[CH2:29][CH2:28]4)[CH:18]=3)[N:13]=[CH:12][C:11]=2[C:21]#[N:22])[CH:5]=[CH:6][C:7]=1[F:8]"]}
{"input": "CC(=O)O.O.O=S(=O)(C1=CC=CC(CCCCOCCCCCCNCC(O)C2=CC=C3OC(C4=CC=CC=C4)OCC3=N2)=C1)C1CCCC1", "output": "O=S(=O)(C1=CC=CC(CCCCOCCCCCCNCC(O)C2=CC=C(O)C(CO)=N2)=C1)C1CCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([S:6]([C:9]2[CH:10]=[C:11]([CH2:15][CH2:16][CH2:17][CH2:18][O:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][NH:26][CH2:27][CH:28]([C:30]3[N:35]=[C:34]4[CH2:36][O:37]C(C5C=CC=CC=5)[O:39][C:33]4=[CH:32][CH:31]=3)[OH:29])[CH:12]=[CH:13][CH:14]=2)(=[O:8])=[O:7])[CH2:5][CH2:4][CH2:3][CH2:2]1>O.C(O)(=O)C>[CH:1]1([S:6]([C:9]2[CH:10]=[C:11]([CH2:15][CH2:16][CH2:17][CH2:18][O:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][NH:26][CH2:27][CH:28]([C:30]3[N:35]=[C:34]([CH2:36][OH:37])[C:33]([OH:39])=[CH:32][CH:31]=3)[OH:29])[CH:12]=[CH:13][CH:14]=2)(=[O:8])=[O:7])[CH2:5][CH2:4][CH2:3][CH2:2]1"]}
{"input": "CC(OC1=CC(Br)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl.COC1=CC(B(O)O)=C(F)C=C1Br.C[PH](C)=O", "output": "COC1=CC(C2=CN=C(N)C(OC(C)C3=C(Cl)C=CC(F)=C3Cl)=C2)=C(F)C=C1P(C)(C)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[C:4]([O:9][CH:10]([C:12]2[C:17]([Cl:18])=[CH:16][CH:15]=[C:14]([F:19])[C:13]=2[Cl:20])[CH3:11])[C:5]([NH2:8])=[N:6][CH:7]=1.Br[C:22]1[C:27]([O:28][CH3:29])=[CH:26][C:25](B(O)O)=[C:24]([F:33])[CH:23]=1.[CH3:34][PH:35](=[O:37])[CH3:36]>>[Cl:20][C:13]1[C:14]([F:19])=[CH:15][CH:16]=[C:17]([Cl:18])[C:12]=1[CH:10]([O:9][C:4]1[C:5]([NH2:8])=[N:6][CH:7]=[C:2]([C:25]2[CH:26]=[C:27]([O:28][CH3:29])[C:22]([P:35]([CH3:36])([CH3:34])=[O:37])=[CH:23][C:24]=2[F:33])[CH:3]=1)[CH3:11]"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1=C(C(=O)NCC2=CC=CN=C2)SC(Br)=N1.CC1=CC=CC=C1.CCO.O.O=C([O-])[O-].OB(O)C1=CC=NN1.[K+]", "output": "CC1=C(C(=O)NCC2=CC=CN=C2)SC(C2=CC=NN2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([CH2:7][NH:8][C:9]([C:11]2[S:15][C:14](Br)=[N:13][C:12]=2[CH3:17])=[O:10])[CH:2]=1.[NH:18]1[C:22](B(O)O)=[CH:21][CH:20]=[N:19]1.C(=O)([O-])[O-].[K+].[K+]>C1(C)C=CC=CC=1.O.C(O)C.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([CH2:7][NH:8][C:9]([C:11]2[S:15][C:14]([C:22]3[NH:18][N:19]=[CH:20][CH:21]=3)=[N:13][C:12]=2[CH3:17])=[O:10])[CH:2]=1"]}
{"input": "CO.COC(OC)N(C)C.NC1=CC=C(C2=NC=NN2C2=CC=C(F)C=C2)C=C1", "output": "CN(C)C=NC1=CC=C(C2=NC=NN2C2=CC=C(F)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[N:12]([C:13]3[CH:18]=[CH:17][C:16]([F:19])=[CH:15][CH:14]=3)[N:11]=[CH:10][N:9]=2)=[CH:4][CH:3]=1.CO[CH:22](OC)[N:23]([CH3:25])[CH3:24]>CO>[F:19][C:16]1[CH:17]=[CH:18][C:13]([N:12]2[C:8]([C:5]3[CH:6]=[CH:7][C:2]([N:1]=[CH:22][N:23]([CH3:25])[CH3:24])=[CH:3][CH:4]=3)=[N:9][CH:10]=[N:11]2)=[CH:14][CH:15]=1"]}
{"input": "CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(C)(C)OC(=O)NC[C@H]1CCN(C2=CC=C(N)C=C2F)C1.O=C1CCC1", "output": "CC(C)(C)OC(=O)NC[C@H]1CCN(C2=CC=C(NC3CCC3)C=C2F)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[CH2:12][CH2:11][C@H:10]([CH2:13][NH:14][C:15](=[O:21])[O:16][C:17]([CH3:20])([CH3:19])[CH3:18])[CH2:9]2)=[C:4]([F:22])[CH:3]=1.[C:23]1(=O)[CH2:26][CH2:25][CH2:24]1.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C>>[F:22][C:4]1[CH:3]=[C:2]([NH:1][CH:23]2[CH2:26][CH2:25][CH2:24]2)[CH:7]=[CH:6][C:5]=1[N:8]1[CH2:12][CH2:11][C@H:10]([CH2:13][NH:14][C:15](=[O:21])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:9]1"]}
{"input": "CC(C)(C)OC(=O)NCCBr.CN(C)C=O.O=C([O-])[O-].O=CC1=CC=C(O)C=C1OCC1=CC=CC=C1Br.[K+]", "output": "CC(C)(C)OC(=O)NCCOC1=CC=C(C=O)C(OCC2=CC=CC=C2Br)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:18]=[CH:17][CH:16]=[CH:15][C:3]=1[CH2:4][O:5][C:6]1[CH:13]=[C:12]([OH:14])[CH:11]=[CH:10][C:7]=1[CH:8]=[O:9].[C:19]([O:23][C:24](=[O:29])[NH:25][CH2:26][CH2:27]Br)([CH3:22])([CH3:21])[CH3:20].C([O-])([O-])=O.[K+].[K+]>CN(C=O)C>[C:19]([O:23][C:24](=[O:29])[NH:25][CH2:26][CH2:27][O:14][C:12]1[CH:11]=[CH:10][C:7]([CH:8]=[O:9])=[C:6]([O:5][CH2:4][C:3]2[CH:15]=[CH:16][CH:17]=[CH:18][C:2]=2[Br:1])[CH:13]=1)([CH3:22])([CH3:21])[CH3:20]"]}
{"input": "CC12C=CC(C)(O1)C1C(=O)OC(=O)C12.O=S(=O)(O)O", "output": "CC1=CC=C(C)C2=C1C(=O)OC2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]12O[C:8]([CH3:12])([CH:9]=[CH:10]1)[CH:7]1[CH:3]2[C:4](=[O:14])[O:5][C:6]1=[O:13]>S(=O)(=O)(O)O>[CH3:12][C:8]1[CH:9]=[CH:10][C:2]([CH3:1])=[C:3]2[C:7]=1[C:6](=[O:13])[O:5][C:4]2=[O:14]"]}
{"input": "C1CCOC1.O=C(NC1=CC(F)=C(C2=CC=CN=C2)C(F)=C1)OCC1=CC=CC=C1.[Br-].[H-].[Na+]", "output": "C=CCN(C(=O)OCC1=CC=CC=C1)C1=CC(F)=C(C2=CC=CN=C2)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([NH:11][C:12]1[CH:17]=[C:16]([F:18])[C:15]([C:19]2[CH:20]=[N:21][CH:22]=[CH:23][CH:24]=2)=[C:14]([F:25])[CH:13]=1)([O:3][CH2:4][C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=1)=[O:2].[H-].[Na+].[Br-].[CH2:29]1[CH2:33]OC[CH2:30]1>>[CH2:33]([N:11]([C:1]([O:3][CH2:4][C:5]1[CH:6]=[CH:7][CH:8]=[CH:9][CH:10]=1)=[O:2])[C:12]1[CH:13]=[C:14]([F:25])[C:15]([C:19]2[CH:20]=[N:21][CH:22]=[CH:23][CH:24]=2)=[C:16]([F:18])[CH:17]=1)[CH:29]=[CH2:30]"]}
{"input": "CC1(C2=CC=C(CN3C=CC([N+](=O)[O-])=N3)S2)OCCO1.CCO.N#N.O.[Cl-].[Fe].[NH4+]", "output": "CC1(C2=CC=C(CN3C=CC(N)=N3)S2)OCCO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["N#N.[CH3:3][C:4]1([C:9]2[S:13][C:12]([CH2:14][N:15]3[CH:19]=[CH:18][C:17]([N+:20]([O-])=O)=[N:16]3)=[CH:11][CH:10]=2)[O:8][CH2:7][CH2:6][O:5]1.[NH4+].[Cl-]>CCO.O.[Fe]>[CH3:3][C:4]1([C:9]2[S:13][C:12]([CH2:14][N:15]3[CH:19]=[CH:18][C:17]([NH2:20])=[N:16]3)=[CH:11][CH:10]=2)[O:8][CH2:7][CH2:6][O:5]1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)[C-]2C=CC=C2)C=C1.C1COCCO1.Cl[Pd]Cl.O.O=P([O-])([O-])[O-].O=[N+]([O-])C1=CC=C2C(=C1)C(Br)=NN2C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.OB(O)C1=CC=C(O)C(F)=C1.[Fe+2].[K+]", "output": "O=[N+]([O-])C1=CC=C2C(=C1)C(C1=CC=C(O)C(F)=C1)=NN2C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[C:10]2[C:5](=[CH:6][CH:7]=[C:8]([N+:11]([O-:13])=[O:12])[CH:9]=2)[N:4]([C:14]([C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=2)([C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)[C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)[N:3]=1.[F:33][C:34]1[CH:35]=[C:36](B(O)O)[CH:37]=[CH:38][C:39]=1[OH:40].[O-]P([O-])([O-])=O.[K+].[K+].[K+]>O1CCOCC1.O.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2]>[F:33][C:34]1[CH:35]=[C:36]([C:2]2[C:10]3[C:5](=[CH:6][CH:7]=[C:8]([N+:11]([O-:13])=[O:12])[CH:9]=3)[N:4]([C:14]([C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=3)([C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=3)[C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=3)[N:3]=2)[CH:37]=[CH:38][C:39]=1[OH:40]"]}
{"input": "CC1=CC=C(NC(=O)C(C)C)C=C1C1CCN(CCCN)CC1.O=C(O)C1(C2=CC=C(F)C=C2)CCCC1", "output": "CC1=CC=C(NC(=O)C(C)C)C=C1C1CCN(CCCNC(=O)C2(C3=CC=C(F)C=C3)CCCC2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2([C:13]([OH:15])=O)[CH2:12][CH2:11][CH2:10][CH2:9]2)=[CH:4][CH:3]=1.[NH2:16][CH2:17][CH2:18][CH2:19][N:20]1[CH2:25][CH2:24][CH:23]([C:26]2[CH:27]=[C:28]([NH:33][C:34](=[O:38])[CH:35]([CH3:37])[CH3:36])[CH:29]=[CH:30][C:31]=2[CH3:32])[CH2:22][CH2:21]1>>[F:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2([C:13]([NH:16][CH2:17][CH2:18][CH2:19][N:20]3[CH2:25][CH2:24][CH:23]([C:26]4[CH:27]=[C:28]([NH:33][C:34](=[O:38])[CH:35]([CH3:37])[CH3:36])[CH:29]=[CH:30][C:31]=4[CH3:32])[CH2:22][CH2:21]3)=[O:15])[CH2:9][CH2:10][CH2:11][CH2:12]2)=[CH:6][CH:7]=1"]}
{"input": "C1=CC(N2CCNCC2)=CC=N1.CC#N.CC1=CC=C(S(=O)(=O)NCCC2=CC=C(C(=O)CBr)C=C2)C=C1", "output": "CC1=CC=C(S(=O)(=O)NCCC2=CC=C(C(=O)CN3CCN(C4=CC=NC=C4)CC3)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][C:3]([C:5]1[CH:10]=[CH:9][C:8]([CH2:11][CH2:12][NH:13][S:14]([C:17]2[CH:22]=[CH:21][C:20]([CH3:23])=[CH:19][CH:18]=2)(=[O:16])=[O:15])=[CH:7][CH:6]=1)=[O:4].[N:24]1[CH:29]=[CH:28][C:27]([N:30]2[CH2:35][CH2:34][NH:33][CH2:32][CH2:31]2)=[CH:26][CH:25]=1>C(#N)C>[N:24]1[CH:29]=[CH:28][C:27]([N:30]2[CH2:31][CH2:32][N:33]([CH2:2][C:3]([C:5]3[CH:10]=[CH:9][C:8]([CH2:11][CH2:12][NH:13][S:14]([C:17]4[CH:22]=[CH:21][C:20]([CH3:23])=[CH:19][CH:18]=4)(=[O:16])=[O:15])=[CH:7][CH:6]=3)=[O:4])[CH2:34][CH2:35]2)=[CH:26][CH:25]=1"]}
{"input": "C=CC[C@H]1COC[C@H](CO)N1C(=O)OC(C)(C)C.CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl", "output": "C=CC[C@H]1COC[C@@H](C=O)N1C(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CS(C)=O.C(Cl)(=O)C(Cl)=O.[C:11]([O:15][C:16]([N:18]1[C@@H:23]([CH2:24][OH:25])[CH2:22][O:21][CH2:20][C@@H:19]1[CH2:26][CH:27]=[CH2:28])=[O:17])([CH3:14])([CH3:13])[CH3:12].CCN(CC)CC>C(Cl)Cl>[C:11]([O:15][C:16]([N:18]1[C@H:23]([CH:24]=[O:25])[CH2:22][O:21][CH2:20][C@@H:19]1[CH2:26][CH:27]=[CH2:28])=[O:17])([CH3:14])([CH3:13])[CH3:12]"]}
{"input": "CC1=CC(OC2=CC=CC=C2)=CC=C1B1OC(C)(C)C(C)(C)O1.CCN(CC)CCOC1=CC=C(Br)C=C1", "output": "CCN(CC)CCOC1=CC=C(B2OC(C)(C)C(C)(C)O2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:15]=[CH:14][C:5]([O:6][CH2:7][CH2:8][N:9]([CH2:12][CH3:13])[CH2:10][CH3:11])=[CH:4][CH:3]=1.[CH3:16][C:17]1([CH3:38])[C:21]([CH3:23])([CH3:22])[O:20][B:19](C2C=CC(OC3C=CC=CC=3)=CC=2C)[O:18]1>>[CH2:10]([N:9]([CH2:12][CH3:13])[CH2:8][CH2:7][O:6][C:5]1[CH:14]=[CH:15][C:2]([B:19]2[O:20][C:21]([CH3:23])([CH3:22])[C:17]([CH3:38])([CH3:16])[O:18]2)=[CH:3][CH:4]=1)[CH3:11]"]}
{"input": "CC(=O)CC1=CC=C(N)C(Cl)=C1.CC(=O)CC1=CC=C(S(N)(=O)=O)C(Cl)=C1.CC1=C(C2=CC=C(N)C=C2)SC(Cl)=N1", "output": "CC1=C(C2=CC=C(S(N)(=O)=O)C=C2)SC(Cl)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[S:3][C:4]([C:8]2[CH:13]=[CH:12][C:11](N)=[CH:10][CH:9]=2)=[C:5]([CH3:7])[N:6]=1.ClC1C=C(CC(=O)C)C=CC=1[S:26]([NH2:29])(=[O:28])=[O:27].NC1C=CC(CC(=O)C)=CC=1Cl>>[Cl:1][C:2]1[S:3][C:4]([C:8]2[CH:13]=[CH:12][C:11]([S:26]([NH2:29])(=[O:28])=[O:27])=[CH:10][CH:9]=2)=[C:5]([CH3:7])[N:6]=1"]}
{"input": "BrB(Br)Br.COC1=CC=C2NC(=O)C3=C(C=CS3)C2=C1C1=CC=C(S(=O)(=O)NC(C)(C)C)C=C1", "output": "NS(=O)(=O)C1=CC=C(C2=C(O)C=CC3=C2C2=C(SC=C2)C(=O)N3)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([NH:5][S:6]([C:9]1[CH:14]=[CH:13][C:12]([C:15]2[C:16]3[C:17]4[CH:30]=[CH:29][S:28][C:18]=4[C:19](=[O:27])[NH:20][C:21]=3[CH:22]=[CH:23][C:24]=2[O:25]C)=[CH:11][CH:10]=1)(=[O:8])=[O:7])(C)(C)C.BrB(Br)Br>>[OH:25][C:24]1[CH:23]=[CH:22][C:21]2[NH:20][C:19](=[O:27])[C:18]3[S:28][CH:29]=[CH:30][C:17]=3[C:16]=2[C:15]=1[C:12]1[CH:11]=[CH:10][C:9]([S:6]([NH2:5])(=[O:8])=[O:7])=[CH:14][CH:13]=1"]}
{"input": "CCOC(C)=O.CN(C)C=O.O=C(CCCCBr)NC1=CC=C(COC(=O)CCCCBr)C=C1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])[O-].[Cs+]", "output": "O=C(CCCCBr)OCC1=CC=C(N2CCCCC2=O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][CH2:3][CH2:4][CH2:5][C:6]([NH:8][C:9]1[CH:23]=[CH:22][C:12]([CH2:13][O:14][C:15](=[O:21])[CH2:16][CH2:17][CH2:18][CH2:19][Br:20])=[CH:11][CH:10]=1)=[O:7].C([O-])([O-])=O.[Cs+].[Cs+].CCOC(C)=O>CN(C=O)C.C(O)(=O)CC(CC(O)=O)(C(O)=O)O>[O:7]=[C:6]1[CH2:5][CH2:4][CH2:3][CH2:2][N:8]1[C:9]1[CH:23]=[CH:22][C:12]([CH2:13][O:14][C:15](=[O:21])[CH2:16][CH2:17][CH2:18][CH2:19][Br:20])=[CH:11][CH:10]=1"]}
{"input": "CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(O)C1=CC=CC=N1.CS(C)=O.O=C(Cl)C(=O)Cl", "output": "CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)C1=CC=CC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[CH:7]([OH:32])[C@@H:8]1[CH2:12][CH2:11][CH2:10][N:9]1[C:13](=[O:31])[C@H:14]([CH:28]([CH3:30])[CH3:29])[NH:15][C:16](=[O:27])[C@H:17]([CH3:26])[NH:18][C:19]([O:21][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:20].C(Cl)(=O)C(Cl)=O.CS(C)=O>>[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[C:7]([C@@H:8]1[CH2:12][CH2:11][CH2:10][N:9]1[C:13](=[O:31])[C@H:14]([CH:28]([CH3:30])[CH3:29])[NH:15][C:16](=[O:27])[C@H:17]([CH3:26])[NH:18][C:19]([O:21][C:22]([CH3:24])([CH3:25])[CH3:23])=[O:20])=[O:32]"]}
{"input": "CC1=CC=CC(OC#N)=C1.COC(=O)NC1=NC2=CC=CC=C2N1.ClC(Cl)Cl", "output": "COC(=O)NC1=NC2=CC=CC=C2N1C(=N)OC1=CC=CC(C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]([NH:5][C:6]1[NH:7][C:8]2[CH:14]=[CH:13][CH:12]=[CH:11][C:9]=2[N:10]=1)=[O:4].[CH3:15][C:16]1[CH:17]=[C:18]([O:22][C:23]#[N:24])[CH:19]=[CH:20][CH:21]=1>C(Cl)(Cl)Cl>[CH3:15][C:16]1[CH:17]=[C:18]([O:22][C:23]([N:10]2[C:9]3[CH:11]=[CH:12][CH:13]=[CH:14][C:8]=3[N:7]=[C:6]2[NH:5][C:3]([O:2][CH3:1])=[O:4])=[NH:24])[CH:19]=[CH:20][CH:21]=1"]}
{"input": "CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(N)C(=O)OC(C)(C)C.CCCN(CC1CC1)C1=CC(C(=O)NC2=CC=C(C=O)C=C2C)=NC=N1.Cl.ClCCl.O=C([O-])[O-]", "output": "CCCN(CC1CC1)C1=CC(C(=O)NC2=CC=C(CNC(C)C(=O)OC(C)(C)C)C=C2C)=NC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([CH2:4][N:5]([CH2:24][CH2:25][CH3:26])[C:6]2[N:11]=[CH:10][N:9]=[C:8]([C:12]([NH:14][C:15]3[CH:20]=[CH:19][C:18]([CH:21]=O)=[CH:17][C:16]=3[CH3:23])=[O:13])[CH:7]=2)[CH2:3][CH2:2]1.Cl.[NH2:28][CH:29]([CH3:37])[C:30]([O:32][C:33]([CH3:36])([CH3:35])[CH3:34])=[O:31].C(=O)([O-])[O-].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C>C(Cl)Cl>[CH:1]1([CH2:4][N:5]([CH2:24][CH2:25][CH3:26])[C:6]2[N:11]=[CH:10][N:9]=[C:8]([C:12]([NH:14][C:15]3[CH:20]=[CH:19][C:18]([CH2:21][NH:28][CH:29]([CH3:37])[C:30]([O:32][C:33]([CH3:36])([CH3:35])[CH3:34])=[O:31])=[CH:17][C:16]=3[CH3:23])=[O:13])[CH:7]=2)[CH2:3][CH2:2]1"]}
{"input": "BrC1=NC=CC=N1.C1COCCO1.O=C([O-])[O-].OB(O)C1=CC(Br)=CN=C1F.[Na+]", "output": "FC1=NC=C(Br)C=C1C1=NC=CC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[N:7]=[CH:6][CH:5]=[CH:4][N:3]=1.C(=O)([O-])[O-].[Na+].[Na+].[Br:14][C:15]1[CH:16]=[C:17](B(O)O)[C:18]([F:21])=[N:19][CH:20]=1>O1CCOCC1>[Br:14][C:15]1[CH:16]=[C:17]([C:2]2[N:7]=[CH:6][CH:5]=[CH:4][N:3]=2)[C:18]([F:21])=[N:19][CH:20]=1"]}
{"input": "CCCC[P+](CCCC)(CCCC)CCCC.C[Si](Cl)(Cl)CCl.Cl[SiH](Cl)Cl.[Cl-]", "output": "C[Si](Cl)(Cl)C[Si](Cl)(Cl)Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[CH2:2][Si:3]([CH3:6])([Cl:5])[Cl:4].[Cl:7][SiH:8]([Cl:10])[Cl:9]>[Cl-].C([P+](CCCC)(CCCC)CCCC)CCC>[Cl:7][Si:8]([Cl:10])([Cl:9])[CH2:2][Si:3]([Cl:5])([Cl:4])[CH3:6]"]}
{"input": "C1CCNC1.CC(C)(C)[O-].CC(C)C1=CC(C(C)C)=C(C2=CC=CC=C2P(C2CCCCC2)C2CCCCC2)C(C(C)C)=C1.CC1=CC=CC=C1.CCOC(=O)C1=C(C)N=C2C(OCC3=C(F)C=CC=C3F)=CC(Br)=CN12.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.[Na+].[Pd]", "output": "CCOC(=O)C1=C(C)N=C2C(OCC3=C(F)C=CC=C3F)=CC(N3CCCC3)=CN12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[C:4]([O:17][CH2:18][C:19]2[C:24]([F:25])=[CH:23][CH:22]=[CH:21][C:20]=2[F:26])[C:5]2[N:6]([C:8]([C:12]([O:14][CH2:15][CH3:16])=[O:13])=[C:9]([CH3:11])[N:10]=2)[CH:7]=1.CC(C)([O-])C.[Na+].CC(C1C=C(C(C)C)C(C2C=CC=CC=2P(C2CCCCC2)C2CCCCC2)=C(C(C)C)C=1)C.[NH:67]1[CH2:71][CH2:70][CH2:69][CH2:68]1>C1(C)C=CC=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd]>[F:26][C:20]1[CH:21]=[CH:22][CH:23]=[C:24]([F:25])[C:19]=1[CH2:18][O:17][C:4]1[C:5]2[N:6]([C:8]([C:12]([O:14][CH2:15][CH3:16])=[O:13])=[C:9]([CH3:11])[N:10]=2)[CH:7]=[C:2]([N:67]2[CH2:71][CH2:70][CH2:69][CH2:68]2)[CH:3]=1"]}
{"input": "C1CCOC1.CCCCCCC/C=C/C=O.CCOC(=O)CP(=O)(OCC)OCC.O.[H-].[Na+]", "output": "CCCCCCC/C=C/C=C/C(=O)OCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[CH3:3][CH2:4][O:5][C:6]([CH2:8]P(OCC)(OCC)=O)=[O:7].[CH:17](=O)/[CH:18]=[CH:19]/[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH3:26].O>O1CCCC1>[C:6]([O:5][CH2:4][CH3:3])(=[O:7])/[CH:8]=[CH:17]/[CH:18]=[CH:19]/[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH3:26]"]}
{"input": "CCN(CC)CC.CS(=O)(=O)Cl.Cl.ClC1=CC=C2C(=C1)CNCC1=NN=C([C@H]3CC[C@H](C4=CC=CC=C4)CC3)N21.ClCCl", "output": "CS(=O)(=O)N1CC2=CC(Cl)=CC=C2N2C(=NN=C2[C@H]2CC[C@H](C3=CC=CC=C3)CC2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[Cl:2][C:3]1[CH:28]=[CH:27][C:6]2[N:7]3[C:11]([CH2:12][NH:13][CH2:14][C:5]=2[CH:4]=1)=[N:10][N:9]=[C:8]3[C@H:15]1[CH2:20][CH2:19][C@H:18]([C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)[CH2:17][CH2:16]1.C(N(CC)CC)C.[CH3:36][S:37](Cl)(=[O:39])=[O:38]>ClCCl>[Cl:2][C:3]1[CH:28]=[CH:27][C:6]2[N:7]3[C:11]([CH2:12][N:13]([S:37]([CH3:36])(=[O:39])=[O:38])[CH2:14][C:5]=2[CH:4]=1)=[N:10][N:9]=[C:8]3[C@H:15]1[CH2:20][CH2:19][C@H:18]([C:21]2[CH:22]=[CH:23][CH:24]=[CH:25][CH:26]=2)[CH2:17][CH2:16]1"]}
{"input": "CC(C)O.COC(=O)C[N+](=O)[O-].CSC1=NCCN1C", "output": "CN1CCNC1=C(C(=O)O)[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([CH2:4][C:5]([O:7]C)=[O:6])([O-:3])=[O:2].[CH3:9][N:10]1[CH2:14][CH2:13][N:12]=[C:11]1SC>C(O)(C)C>[CH3:9][N:10]1[CH2:14][CH2:13][NH:12][C:11]1=[C:4]([N+:1]([O-:3])=[O:2])[C:5]([OH:7])=[O:6]"]}
{"input": "C1CCOC1.CC(C)(C)OC(=O)N(CC1=CC=CC=C1F)C1=CC=C(C(=O)C2=CN(S(=O)(=O)C3=CC=CC=C3)C3=NC=C(Cl)C=C23)C=N1.O.O=C([O-])[O-].[K+]", "output": "CC(C)(C)OC(=O)N(CC1=CC=CC=C1F)C1=CC=C(C(=O)C2=CNC3=NC=C(Cl)C=C23)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:43])[N:7]([C:16]1[CH:21]=[CH:20][C:19]([C:22]([C:24]2[C:32]3[C:27](=[N:28][CH:29]=[C:30]([Cl:33])[CH:31]=3)[N:26](S(C3C=CC=CC=3)(=O)=O)[CH:25]=2)=[O:23])=[CH:18][N:17]=1)[CH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[F:15])([CH3:4])([CH3:3])[CH3:2].C(=O)([O-])[O-].[K+].[K+].O>O1CCCC1>[C:1]([O:5][C:6](=[O:43])[N:7]([C:16]1[CH:21]=[CH:20][C:19]([C:22]([C:24]2[C:32]3[C:27](=[N:28][CH:29]=[C:30]([Cl:33])[CH:31]=3)[NH:26][CH:25]=2)=[O:23])=[CH:18][N:17]=1)[CH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[F:15])([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "CC1=CC=CC=C1.CCOC(=O)CC(=O)CC(=O)OCC.NCC1=CC=CC=C1", "output": "CCOC(=O)C=C(CC(=O)OCC)NCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH2:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:9][CH2:10][O:11][C:12]([CH2:14][C:15]([CH2:17][C:18]([O:20][CH2:21][CH3:22])=[O:19])=O)=[O:13]>C1(C)C=CC=CC=1>[CH2:10]([O:11][C:12](=[O:13])[CH:14]=[C:15]([NH:8][CH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1)[CH2:17][C:18]([O:20][CH2:21][CH3:22])=[O:19])[CH3:9]"]}
{"input": "CCN(CC)CC.ClCCl.N[C@@H](CC1=CC=CC=C1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1.O.O=C(Cl)OC(Cl)(Cl)Cl.O=C([O-])[O-].[Cl-].[K+].[Na+]", "output": "O=C1N[C@@H](CC2=CC=CC=C2)C(C2=CC=CC=C2)(C2=CC=CC=C2)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2](OC(Cl)(Cl)Cl)=[O:3].[NH2:9][C@@H:10]([CH2:25][C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1)[C:11]([C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)([C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)[OH:12].C(N(CC)CC)C.C([O-])([O-])=O.[K+].[K+]>C(Cl)Cl.[Cl-].[Na+].O>[CH2:25]([C@H:10]1[C:11]([C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)([C:19]2[CH:20]=[CH:21][CH:22]=[CH:23][CH:24]=2)[O:12][C:2](=[O:3])[NH:9]1)[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1"]}
{"input": "CCC1(C(=O)C(F)(F)F)SCCCS1.COC(C=O)OC.N.O=C1CCC(=O)N1Cl.O=[N+]([O-])[O-].[Ag+]", "output": "CCC1=C(C(F)(F)F)N=C(C(OC)OC)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]1[C:6](=O)[N:5](Cl)[C:3](=O)[CH2:2]1.[F:9][C:10]([F:22])([F:21])C(C1(CC)SCCCS1)=O.[CH3:23][O:24][CH:25]([O:28][CH3:29])[CH:26]=O.[NH3:30]>[N+]([O-])([O-])=O.[Ag+]>[CH3:23][O:24][CH:25]([O:28][CH3:29])[C:26]1[NH:30][C:2]([CH2:1][CH3:6])=[C:3]([C:10]([F:22])([F:21])[F:9])[N:5]=1"]}
{"input": "C#CCBr.CCOC(C)=O.CN(C)C=O.O=C([O-])[O-].O=[N+]([O-])C1=NC=CN1.[K+]", "output": "C#CCN1C=CN=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[NH:5][CH:6]=[CH:7][N:8]=1)([O-:3])=[O:2].[CH2:9](Br)[C:10]#[CH:11].C(=O)([O-])[O-].[K+].[K+].CN(C=O)C>CCOC(C)=O>[N+:1]([C:4]1[N:5]([CH2:11][C:10]#[CH:9])[CH:6]=[CH:7][N:8]=1)([O-:3])=[O:2]"]}
{"input": "CN1CCN(S(=O)(=O)CCCCl)CC1.O=C(NC1=NC2=C(C=CC(OCCCN3CCOCC3)=C2O)C2=NCCN12)C1=CC=CN=C1", "output": "CN1CCN(S(=O)(=O)CCCOC2=C3N=C(NC(=O)C4=CC=CN=C4)N4CCN=C4C3=CC=C2OCCCN2CCOCC2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[C:11]2[N:10]=[C:9]([NH:12][C:13](=[O:20])[C:14]3[CH:19]=[CH:18][CH:17]=[N:16][CH:15]=3)[N:8]3[CH2:21][CH2:22][N:23]=[C:7]3[C:6]=2[CH:5]=[CH:4][C:3]=1[O:24][CH2:25][CH2:26][CH2:27][N:28]1[CH2:33][CH2:32][O:31][CH2:30][CH2:29]1.Cl[CH2:35][CH2:36][CH2:37][S:38]([N:41]1[CH2:46][CH2:45][N:44]([CH3:47])[CH2:43][CH2:42]1)(=[O:40])=[O:39]>>[CH3:47][N:44]1[CH2:43][CH2:42][N:41]([S:38]([CH2:37][CH2:36][CH2:35][O:1][C:2]2[C:11]3[N:10]=[C:9]([NH:12][C:13](=[O:20])[C:14]4[CH:19]=[CH:18][CH:17]=[N:16][CH:15]=4)[N:8]4[CH2:21][CH2:22][N:23]=[C:7]4[C:6]=3[CH:5]=[CH:4][C:3]=2[O:24][CH2:25][CH2:26][CH2:27][N:28]2[CH2:29][CH2:30][O:31][CH2:32][CH2:33]2)(=[O:40])=[O:39])[CH2:46][CH2:45]1"]}
{"input": "CC(C)O.CCOC(C)=O.CN(CC1=CN(S(=O)(=O)C2=CN(C)N=C2)C(C2=CC=CN=C2F)=C1F)C(=O)OC(C)(C)C.Cl", "output": "CNCC1=CN(S(=O)(=O)C2=CN(C)N=C2)C(C2=CC=CN=C2F)=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[C:3]([CH2:23][N:24](C)[C:25](=O)OC(C)(C)C)=[CH:4][N:5]([S:14]([C:17]2[CH:18]=[N:19][N:20]([CH3:22])[CH:21]=2)(=[O:16])=[O:15])[C:6]=1[C:7]1[C:8]([F:13])=[N:9][CH:10]=[CH:11][CH:12]=1.C(OCC)(=O)C.[ClH:39]>CC(O)C>[ClH:39].[F:1][C:2]1[C:3]([CH2:23][NH:24][CH3:25])=[CH:4][N:5]([S:14]([C:17]2[CH:18]=[N:19][N:20]([CH3:22])[CH:21]=2)(=[O:16])=[O:15])[C:6]=1[C:7]1[C:8]([F:13])=[N:9][CH:10]=[CH:11][CH:12]=1"]}
{"input": "C1CCOC1.COC1=CC=C(CN)C=C1.ClCCl.O=C(N1C=CN=C1)N1C=CN=C1", "output": "COC1=CC=C(CNC(=O)N2C=CN=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([N:8]1[CH:12]=[CH:11]N=C1)([N:3]1[CH:7]=[CH:6][N:5]=[CH:4]1)=[O:2].[CH3:13][O:14][C:15]1[CH:22]=[CH:21]C(CN)=[CH:17][CH:16]=1.C(Cl)Cl>O1CCCC1>[CH3:13][O:14][C:15]1[CH:22]=[CH:21][C:11]([CH2:12][NH:8][C:1]([N:3]2[CH:7]=[CH:6][N:5]=[CH:4]2)=[O:2])=[CH:17][CH:16]=1"]}
{"input": "BrB(Br)Br.COC1=CC=C([C@@H]2CC[C@]3(COC(=O)N3)C2)C=C1.ClCCl", "output": "O=C1N[C@@]2(CC[C@@H](C3=CC=C(O)C=C3)C2)CO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3]1[CH:8]=[CH:7][C:6]([C@@H:9]2[CH2:18][CH2:17][C@@:11]3([NH:15][C:14](=[O:16])[O:13][CH2:12]3)[CH2:10]2)=[CH:5][CH:4]=1.B(Br)(Br)Br>C(Cl)Cl>[OH:2][C:3]1[CH:8]=[CH:7][C:6]([C@@H:9]2[CH2:18][CH2:17][C@@:11]3([NH:15][C:14](=[O:16])[O:13][CH2:12]3)[CH2:10]2)=[CH:5][CH:4]=1"]}
{"input": "C=CCC(=O)C1C(CC)=C(C)CCC1(C)C.CC(C)=O.O=C([O-])[O-].[K+]", "output": "C/C=C/C(=O)C1C(CC)=C(C)CCC1(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:3]1[CH:4]([C:12](=[O:16])[CH2:13][CH:14]=[CH2:15])[C:5]([CH3:11])([CH3:10])[CH2:6][CH2:7][C:8]=1[CH3:9])[CH3:2].C(=O)([O-])[O-].[K+].[K+]>CC(C)=O>[CH2:1]([C:3]1[CH:4]([C:12](=[O:16])/[CH:13]=[CH:14]/[CH3:15])[C:5]([CH3:11])([CH3:10])[CH2:6][CH2:7][C:8]=1[CH3:9])[CH3:2]"]}
{"input": "C1CCOC1.CCO.CCOC(C)=O.COC(=O)[C@H](CO)NC(=O)OCC1=CC=C([N+](=O)[O-])C=C1.Cl.O.[BH4-].[Na+]", "output": "O=C(NC(CO)CO)OCC1=CC=C([N+](=O)[O-])C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH2:2][C@H:3]([NH:8][C:9]([O:11][CH2:12][C:13]1[CH:18]=[CH:17][C:16]([N+:19]([O-:21])=[O:20])=[CH:15][CH:14]=1)=[O:10])[C:4](OC)=[O:5].[BH4-].[Na+].Cl.O>O1CCCC1.C(O)C.C(OCC)(=O)C>[N+:19]([C:16]1[CH:17]=[CH:18][C:13]([CH2:12][O:11][C:9]([NH:8][CH:3]([CH2:4][OH:5])[CH2:2][OH:1])=[O:10])=[CH:14][CH:15]=1)([O-:21])=[O:20]"]}
{"input": "CC(CC(=O)O)C(=O)C1=CC=C2C(=C1)CCC(=O)N2C.CCO.NNCCO", "output": "CC1CC(=O)N(CCO)N=C1C1=CC=C2C(=C1)CCC(=O)N2C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O=[C:2]([C:9]1[CH:10]=[C:11]2[C:16](=[CH:17][CH:18]=1)[N:15]([CH3:19])[C:14](=[O:20])[CH2:13][CH2:12]2)[CH:3]([CH3:8])[CH2:4][C:5]([OH:7])=O.[NH:21]([CH2:23][CH2:24][OH:25])[NH2:22]>C(O)C>[OH:25][CH2:24][CH2:23][N:21]1[C:5](=[O:7])[CH2:4][CH:3]([CH3:8])[C:2]([C:9]2[CH:10]=[C:11]3[C:16](=[CH:17][CH:18]=2)[N:15]([CH3:19])[C:14](=[O:20])[CH2:13][CH2:12]3)=[N:22]1"]}
{"input": "CCN(CC)CC.COCN(C1=CC(Cl)=CN=C1C(=O)O)S(=O)(=O)C1=CC=C(Cl)C(C(F)(F)F)=C1.ClCCl.NC1=CC=CC=C1.O=C(Cl)C(=O)Cl", "output": "COCN(C1=CC(Cl)=CN=C1C(=O)NC1=CC=CC=C1)S(=O)(=O)C1=CC=C(Cl)C(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([N:11]([S:15]([C:18]2[CH:23]=[CH:22][C:21]([Cl:24])=[C:20]([C:25]([F:28])([F:27])[F:26])[CH:19]=2)(=[O:17])=[O:16])[CH2:12][O:13][CH3:14])[C:5]([C:8](O)=[O:9])=[N:6][CH:7]=1.C(Cl)(=O)C(Cl)=O.C(N(CC)CC)C.[NH2:42][C:43]1[CH:48]=[CH:47][CH:46]=[CH:45][CH:44]=1>C(Cl)Cl>[C:43]1([NH:42][C:8]([C:5]2[C:4]([N:11]([S:15]([C:18]3[CH:23]=[CH:22][C:21]([Cl:24])=[C:20]([C:25]([F:27])([F:28])[F:26])[CH:19]=3)(=[O:17])=[O:16])[CH2:12][O:13][CH3:14])=[CH:3][C:2]([Cl:1])=[CH:7][N:6]=2)=[O:9])[CH:48]=[CH:47][CH:46]=[CH:45][CH:44]=1"]}
{"input": "CCCCC.CN(C)C=O.ClCCl.OC(CCl)CN1CCN(C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1.SC1=NC=CC=N1.[H-].[Na+]", "output": "OC(CSC1=NC=CC=N1)CN1CCN(C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[SH:3][C:4]1[N:9]=[CH:8][CH:7]=[CH:6][N:5]=1.Cl[CH2:11][CH:12]([OH:35])[CH2:13][N:14]1[CH2:19][CH2:18][N:17]([CH:20]([C:28]2[CH:33]=[CH:32][C:31]([F:34])=[CH:30][CH:29]=2)[C:21]2[CH:26]=[CH:25][C:24]([F:27])=[CH:23][CH:22]=2)[CH2:16][CH2:15]1.C(Cl)Cl>CN(C=O)C.CCCCC>[F:27][C:24]1[CH:25]=[CH:26][C:21]([CH:20]([C:28]2[CH:29]=[CH:30][C:31]([F:34])=[CH:32][CH:33]=2)[N:17]2[CH2:16][CH2:15][N:14]([CH2:13][CH:12]([OH:35])[CH2:11][S:3][C:4]3[N:9]=[CH:8][CH:7]=[CH:6][N:5]=3)[CH2:19][CH2:18]2)=[CH:22][CH:23]=1"]}
{"input": "CC(C)(C)CC(C)(C)C1=C(O)C(C(C)(C)CC(C)(C)C)=CC(C2CCC(C3=CC(C(C)(C)CC(C)(C)C)=C(O)C(C(C)(C)CC(C)(C)C)=C3)C3CCC2S3)=C1.CCC(C)(C)C1=C(O)C(C(C)(C)CC)=CC(C2CCC3SC2CCC3C2=CC(C(C)(C)CC)=C(O)C(C(C)(C)CC)=C2)=C1.CCC(C)(C)C1=CC=CC(C(C)(C)CC)=C1O", "output": "CCC(C)(C)C1=C(O)C(C(C)(C)CC)=CC(C2CCC(C3=CC(C(C)(C)CC)=C(O)C(C(C)(C)CC)=C3)C3CCC2S3)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:9]1[CH:10]=[C:11]([CH:24]2[CH2:31][CH2:30][CH:29]([C:32]3[CH:37]=[C:36]([C:38]([CH2:41][C:42](C)(C)C)([CH3:40])[CH3:39])[C:35]([OH:46])=[C:34]([C:47]([CH2:50][C:51](C)(C)C)([CH3:49])[CH3:48])[CH:33]=3)[CH:28]3[S:55][CH:25]2[CH2:26][CH2:27]3)[CH:12]=[C:13]([C:16]([CH2:19][C:20](C)(C)C)([CH3:18])[CH3:17])[C:14]=1[OH:15])([CH2:4][C:5](C)(C)C)([CH3:3])[CH3:2].C(C1C=CC=C(C(CC)(C)C)C=1O)(CC)(C)C.C(C1C=C(C2CCC3SC2CCC3C2C=C(C(CC)(C)C)C(O)=C(C(CC)(C)C)C=2)C=C(C(CC)(C)C)C=1O)(CC)(C)C>>[C:16]([C:13]1[CH:12]=[C:11]([CH:24]2[CH2:31][CH2:30][CH:29]([C:32]3[CH:37]=[C:36]([C:38]([CH2:41][CH3:42])([CH3:40])[CH3:39])[C:35]([OH:46])=[C:34]([C:47]([CH2:50][CH3:51])([CH3:48])[CH3:49])[CH:33]=3)[CH:28]3[S:55][CH:25]2[CH2:26][CH2:27]3)[CH:10]=[C:9]([C:1]([CH2:4][CH3:5])([CH3:2])[CH3:3])[C:14]=1[OH:15])([CH2:19][CH3:20])([CH3:17])[CH3:18]"]}
{"input": "CC(C)(C)C1=NC(Cl)=C2N=NN(CC3=CC=CC=C3Cl)C2=N1.CC(C)(C)C1=NC(N2CCOCC2)=C2N=NN(CC3=CC=CC=C3Cl)C2=N1.CCN(C(C)=O)C1CCNC1", "output": "CCN(C(C)=O)C1CCN(C2=NC(C(C)(C)C)=NC3=C2N=NN3CC2=CC=CC=C2Cl)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(C1N=C(N2CCOCC2)C2N=NN(CC3C=CC=CC=3Cl)C=2N=1)(C)(C)C.[C:28]([C:32]1[N:33]=[C:34](Cl)[C:35]2[N:40]=[N:39][N:38]([CH2:41][C:42]3[CH:47]=[CH:46][CH:45]=[CH:44][C:43]=3[Cl:48])[C:36]=2[N:37]=1)([CH3:31])([CH3:30])[CH3:29].[CH2:50]([N:52]([CH:56]1[CH2:60][CH2:59][NH:58][CH2:57]1)[C:53](=[O:55])[CH3:54])[CH3:51]>>[C:28]([C:32]1[N:33]=[C:34]([N:58]2[CH2:59][CH2:60][CH:56]([N:52]([CH2:50][CH3:51])[C:53](=[O:55])[CH3:54])[CH2:57]2)[C:35]2[N:40]=[N:39][N:38]([CH2:41][C:42]3[CH:47]=[CH:46][CH:45]=[CH:44][C:43]=3[Cl:48])[C:36]=2[N:37]=1)([CH3:31])([CH3:30])[CH3:29]"]}
{"input": "CCI.CCOC(C)=O.CN(C)C=O.O.O=C([O-])[O-].OC1=CC=C(OC(F)(F)F)C=C1Br.[K+]", "output": "CCOC1=CC=C(OC(F)(F)F)C=C1Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[C:6]([O:8][C:9]([F:12])([F:11])[F:10])[CH:5]=[CH:4][C:3]=1[OH:13].C(=O)([O-])[O-].[K+].[K+].I[CH2:21][CH3:22].O>CN(C)C=O.C(OCC)(=O)C>[CH2:21]([O:13][C:3]1[CH:4]=[CH:5][C:6]([O:8][C:9]([F:11])([F:12])[F:10])=[CH:7][C:2]=1[Br:1])[CH3:22]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CCB(CC)C1=CC=CN=C1.CCCC[N+](CCCC)(CCCC)CCCC.COC1=CC=CC2=CC=C(Br)N=C12.[I-].[K+].[OH-].[Pd]", "output": "COC1=CC=CC2=CC=C(C3=CC=CN=C3)N=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH-].[K+].Br[C:4]1[CH:13]=[CH:12][C:11]2[C:6](=[C:7]([O:14][CH3:15])[CH:8]=[CH:9][CH:10]=2)[N:5]=1.C(B(CC)[C:19]1[CH:20]=[N:21][CH:22]=[CH:23][CH:24]=1)C>[I-].C([N+](CCCC)(CCCC)CCCC)CCC.O1CCCC1.[Pd].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>[CH3:15][O:14][C:7]1[CH:8]=[CH:9][CH:10]=[C:11]2[C:6]=1[N:5]=[C:4]([C:19]1[CH:20]=[N:21][CH:22]=[CH:23][CH:24]=1)[CH:13]=[CH:12]2"]}
{"input": "CCO.Cl.O=C(CNC(=O)OCC1=CC=CC=C1)NC1C(O)CCCC1O", "output": "NCC(=O)NC1C(O)CCCC1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([NH:11][CH2:12][C:13]([NH:15][CH:16]1[CH:21]([OH:22])[CH2:20][CH2:19][CH2:18][CH:17]1[OH:23])=[O:14])=O)C1C=CC=CC=1>C(O)C.Cl>[OH:22][CH:21]1[CH2:20][CH2:19][CH2:18][CH:17]([OH:23])[CH:16]1[NH:15][C:13](=[O:14])[CH2:12][NH2:11]"]}
{"input": "CC(C)(C)O.CC(C)(C)OC(=O)N1C=C(N)C=N1.CCN(CC)CC.CCOCC.ClCCCl.FC(F)(F)C1=CN=C(Cl)N=C1Cl.[Cl-].[Zn+2]", "output": "CC(C)(C)OC(=O)N1C=C(NC2=NC=C(C(F)(F)F)C(Cl)=N2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CCOCC.Cl[C:7]1[N:12]=[C:11]([Cl:13])[C:10]([C:14]([F:17])([F:16])[F:15])=[CH:9][N:8]=1.[NH2:18][C:19]1[CH:20]=[N:21][N:22]([C:24]([O:26][C:27]([CH3:30])([CH3:29])[CH3:28])=[O:25])[CH:23]=1.C(N(CC)CC)C>[Cl-].[Zn+2].[Cl-].ClCCCl.CC(O)(C)C>[Cl:13][C:11]1[C:10]([C:14]([F:17])([F:16])[F:15])=[CH:9][N:8]=[C:7]([NH:18][C:19]2[CH:20]=[N:21][N:22]([C:24]([O:26][C:27]([CH3:30])([CH3:29])[CH3:28])=[O:25])[CH:23]=2)[N:12]=1"]}
{"input": "CC(C)N1C=C(C=NO)C(C2=CC=C([N+](=O)[O-])O2)=N1.ClCCCl.O=S(Cl)Cl", "output": "CC(C)N1C=C(C#N)C(C2=CC=C([N+](=O)[O-])O2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([N:4]1[CH:8]=[C:7]([CH:9]=[N:10]O)[C:6]([C:12]2[O:13][C:14]([N+:17]([O-:19])=[O:18])=[CH:15][CH:16]=2)=[N:5]1)([CH3:3])[CH3:2].S(Cl)(Cl)=O>ClCCCl>[CH:1]([N:4]1[CH:8]=[C:7]([C:9]#[N:10])[C:6]([C:12]2[O:13][C:14]([N+:17]([O-:19])=[O:18])=[CH:15][CH:16]=2)=[N:5]1)([CH3:3])[CH3:2]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CCOC(=O)N=NC(=O)OCC.NC1=NC=NC2=C1C(I)=NN2.OC1CCC2(CC1)OCCO2", "output": "NC1=NC=NC2=C1C(I)=NN2C1CCC2(CC1)OCCO2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[I:1][C:2]1[C:10]2[C:5](=[N:6][CH:7]=[N:8][C:9]=2[NH2:11])[NH:4][N:3]=1.[O:12]1[C:16]2([CH2:21][CH2:20][CH:19](O)[CH2:18][CH2:17]2)[O:15][CH2:14][CH2:13]1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(C(OCC)=O)=NC(OCC)=O>O1CCCC1>[O:12]1[C:16]2([CH2:21][CH2:20][CH:19]([N:4]3[C:5]4=[N:6][CH:7]=[N:8][C:9]([NH2:11])=[C:10]4[C:2]([I:1])=[N:3]3)[CH2:18][CH2:17]2)[O:15][CH2:14][CH2:13]1"]}
{"input": "CC1=CC(N2CCCS2(=O)=O)=CC=C1C(=O)O.FC(F)(F)C1=CN=C(N2CCNCC2)C(C2CC2)=C1", "output": "CC1=CC(N2CCCS2(=O)=O)=CC=C1C(=O)N1CCN(C2=NC=C(C(F)(F)F)C=C2C2CC2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]=[S:2]1(=[O:17])[CH2:6][CH2:5][CH2:4][N:3]1[C:7]1[CH:15]=[CH:14][C:10]([C:11]([OH:13])=O)=[C:9]([CH3:16])[CH:8]=1.[CH:18]1([C:21]2[C:22]([N:31]3[CH2:36][CH2:35][NH:34][CH2:33][CH2:32]3)=[N:23][CH:24]=[C:25]([C:27]([F:30])([F:29])[F:28])[CH:26]=2)[CH2:20][CH2:19]1>>[CH:18]1([C:21]2[C:22]([N:31]3[CH2:36][CH2:35][N:34]([C:11]([C:10]4[CH:14]=[CH:15][C:7]([N:3]5[CH2:4][CH2:5][CH2:6][S:2]5(=[O:1])=[O:17])=[CH:8][C:9]=4[CH3:16])=[O:13])[CH2:33][CH2:32]3)=[N:23][CH:24]=[C:25]([C:27]([F:30])([F:28])[F:29])[CH:26]=2)[CH2:19][CH2:20]1"]}
{"input": "CN(C)C=O.CS(=O)(=O)OC1CCN(C(=O)OCC2=CC=C([N+](=O)[O-])C=C2)CC1.[N-]=[N+]=[N-].[Na+]", "output": "[N-]=[N+]=NC1CCN(C(=O)OCC2=CC=C([N+](=O)[O-])C=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CS(O[CH:6]1[CH2:11][CH2:10][N:9]([C:12]([O:14][CH2:15][C:16]2[CH:21]=[CH:20][C:19]([N+:22]([O-:24])=[O:23])=[CH:18][CH:17]=2)=[O:13])[CH2:8][CH2:7]1)(=O)=O.[N-:25]=[N+:26]=[N-:27].[Na+]>CN(C)C=O>[N:25]([CH:6]1[CH2:11][CH2:10][N:9]([C:12]([O:14][CH2:15][C:16]2[CH:21]=[CH:20][C:19]([N+:22]([O-:24])=[O:23])=[CH:18][CH:17]=2)=[O:13])[CH2:8][CH2:7]1)=[N+:26]=[N-:27]"]}
{"input": "C1COCCO1.COC1=C(C[C@H](NC(=O)C[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)B2OC3CC4CC(C4(C)C)C3(C)O2)C=CC=C1C(=O)OC(C)(C)C.Cl", "output": "COC1=C(C[C@H](NC(=O)C[C@H]2CC[C@H](CN)CC2)B2OC3CC4CC(C4(C)C)C3(C)O2)C=CC=C1C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([NH:8][CH2:9][C@H:10]1[CH2:15][CH2:14][C@H:13]([CH2:16][C:17]([NH:19][C@H:20]([B:37]2[O:45][CH:44]3[C:39]([CH3:49])([CH:40]4[CH2:46][CH:42]([CH2:43]3)[C:41]4([CH3:48])[CH3:47])[O:38]2)[CH2:21][C:22]2[C:23]([O:35][CH3:36])=[C:24]([CH:32]=[CH:33][CH:34]=2)[C:25]([O:27]C(C)(C)C)=[O:26])=[O:18])[CH2:12][CH2:11]1)=O)(C)(C)C.Cl>O1CCOCC1>[NH2:8][CH2:9][C@H:10]1[CH2:15][CH2:14][C@H:13]([CH2:16][C:17]([NH:19][C@H:20]([B:37]2[O:45][CH:44]3[C:39]([CH3:49])([CH:40]4[CH2:46][CH:42]([CH2:43]3)[C:41]4([CH3:48])[CH3:47])[O:38]2)[CH2:21][C:22]2[C:23]([O:35][CH3:36])=[C:24]([CH:32]=[CH:33][CH:34]=2)[C:25]([OH:27])=[O:26])=[O:18])[CH2:12][CH2:11]1"]}
{"input": "C1COCCO1.CC(C)C(O)C1CCNCC1.CC1=NN2C(Cl)=CC(NC(=O)C3=CC=C(C(C)(C)O)C=C3)=NC2=C1.CO.CS(C)=O", "output": "CC(C)C(O)C1CCN(C2=CC(NC(=O)C3=CC=C(C(C)(C)O)C=C3)=NC3=CC=NN23)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]2[N:8]=[C:9](C)[CH:10]=[C:6]2[N:5]=[C:4]([NH:12][C:13](=[O:24])[C:14]2[CH:19]=[CH:18][C:17]([C:20]([OH:23])([CH3:22])[CH3:21])=[CH:16][CH:15]=2)[CH:3]=1.[CH3:25][CH:26]([CH3:35])[CH:27]([CH:29]1[CH2:34][CH2:33][NH:32][CH2:31][CH2:30]1)[OH:28]>O1CCOCC1.CS(C)=O.CO>[OH:28][CH:27]([CH:29]1[CH2:30][CH2:31][N:32]([C:2]2[N:7]3[N:8]=[CH:9][CH:10]=[C:6]3[N:5]=[C:4]([NH:12][C:13](=[O:24])[C:14]3[CH:15]=[CH:16][C:17]([C:20]([OH:23])([CH3:21])[CH3:22])=[CH:18][CH:19]=3)[CH:3]=2)[CH2:33][CH2:34]1)[CH:26]([CH3:35])[CH3:25]"]}
{"input": "CC1=CC=CC2=C1C(CN1C(=O)N(CCC#N)C3=CC=CC=C31)=CS2.CCCC[Sn](=O)CCCC.CN(C)C=O.C[Si](C)(C)N=[N+]=[N-].O", "output": "CC1=CC=CC2=C1C(CN1C(=O)N(CCC3=NN=NN3)C3=CC=CC=C31)=CS2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[C:10]2[C:9]([CH2:11][N:12]3[C:16]4[CH:17]=[CH:18][CH:19]=[CH:20][C:15]=4[N:14]([CH2:21][CH2:22][C:23]#[N:24])[C:13]3=[O:25])=[CH:8][S:7][C:6]=2[CH:5]=[CH:4][CH:3]=1.[N:26]([Si](C)(C)C)=[N+:27]=[N-:28].C([Sn](=O)CCCC)CCC.O>CN(C=O)C>[CH3:1][C:2]1[C:10]2[C:9]([CH2:11][N:12]3[C:16]4[CH:17]=[CH:18][CH:19]=[CH:20][C:15]=4[N:14]([CH2:21][CH2:22][C:23]4[NH:28][N:27]=[N:26][N:24]=4)[C:13]3=[O:25])=[CH:8][S:7][C:6]=2[CH:5]=[CH:4][CH:3]=1"]}
{"input": "COC(=O)CC(C)=O.COC1=CC=C(OC)C(C(=O)CBr)=C1.NCCC1=CC=CC=C1.NN1CCCCC1", "output": "COC1=CC=C(OC)C(C2=CC(C(=O)NN3CCCCC3)=C(C)N2CCC2=CC=CC=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3](=O)[CH2:4][C:5](=O)[CH3:6].Br[CH2:10][C:11]([C:13]1[CH:18]=[C:17]([O:19][CH3:20])[CH:16]=[CH:15][C:14]=1[O:21][CH3:22])=O.[CH2:23]([NH2:31])[CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1.[N:32]1([NH2:38])[CH2:37][CH2:36][CH2:35][CH2:34][CH2:33]1>>[N:32]1([NH:38][C:3]([C:4]2[CH:10]=[C:11]([C:13]3[CH:18]=[C:17]([O:19][CH3:20])[CH:16]=[CH:15][C:14]=3[O:21][CH3:22])[N:31]([CH2:23][CH2:24][C:25]3[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=3)[C:5]=2[CH3:6])=[O:2])[CH2:37][CH2:36][CH2:35][CH2:34][CH2:33]1"]}
{"input": "CCC1=CC=CC=C1N.O=S(=O)(C1=CC=CC=C1)N1C=C(C2=CC=NC(Cl)=N2)C2=CC=CN=C21", "output": "CCC1=CC=CC=C1NC1=NC=CC(C2=CNC3=NC=CC=C23)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:3]1[CH:9]=[CH:8][CH:7]=[CH:6][C:4]=1[NH2:5])[CH3:2].C1(S([N:19]2[C:23]3=[N:24][CH:25]=[CH:26][CH:27]=[C:22]3[C:21]([C:28]3[CH:33]=[CH:32][N:31]=[C:30](Cl)[N:29]=3)=[CH:20]2)(=O)=O)C=CC=CC=1>>[CH2:1]([C:3]1[CH:9]=[CH:8][CH:7]=[CH:6][C:4]=1[NH:5][C:30]1[N:29]=[C:28]([C:21]2[C:22]3[C:23](=[N:24][CH:25]=[CH:26][CH:27]=3)[NH:19][CH:20]=2)[CH:33]=[CH:32][N:31]=1)[CH3:2]"]}
{"input": "CC(=O)NC1=CC2=C3C(=CC=CC3=C1N1CCCC1)C(=O)N(OC(C)(C)C)C2=O.O=C(O)C(F)(F)F", "output": "CC(=O)NC1=CC2=C3C(=CC=CC3=C1N1CCCC1)C(=O)N(O)C2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O)(C(F)(F)F)=O.[C:8]([NH:11][C:12]1[C:13]([N:32]2[CH2:36][CH2:35][CH2:34][CH2:33]2)=[C:14]2[CH:23]=[CH:22][CH:21]=[C:20]3[C:15]2=[C:16]([CH:31]=1)[C:17](=[O:30])[N:18]([O:25]C(C)(C)C)[C:19]3=[O:24])(=[O:10])[CH3:9]>>[C:8]([NH:11][C:12]1[C:13]([N:32]2[CH2:36][CH2:35][CH2:34][CH2:33]2)=[C:14]2[CH:23]=[CH:22][CH:21]=[C:20]3[C:15]2=[C:16]([CH:31]=1)[C:17](=[O:30])[N:18]([OH:25])[C:19]3=[O:24])(=[O:10])[CH3:9]"]}
{"input": "C1CCNCC1.CC#N.CCN(C(C)C)C(C)C.ClCCl.NCC1=C(F)C=CC=C1Cl", "output": "N#CN=C(NCC1=C(F)C=CC=C1Cl)N1CCCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:9]=[CH:8][CH:7]=[C:6]([F:10])[C:3]=1[CH2:4][NH2:5].[CH:11]([N:14]([CH:17](C)C)CC)(C)C.[NH:20]1[CH2:25][CH2:24][CH2:23][CH2:22][CH2:21]1.C(#[N:28])C>C(Cl)Cl>[Cl:1][C:2]1[CH:9]=[CH:8][CH:7]=[C:6]([F:10])[C:3]=1[CH2:4][NH:5][C:11]([N:20]1[CH2:25][CH2:24][CH2:23][CH2:22][CH2:21]1)=[N:14][C:17]#[N:28]"]}
{"input": "N#CC(CCl)(CCOC1CCCCO1)C1=CC=CC=N1.O.[N-]=[N+]=[N-].[Na+]", "output": "N#CC(CCOC1CCCCO1)(CN=[N+]=[N-])C1=CC=CC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[CH2:2][C:3]([C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][N:16]=1)([CH2:6][CH2:7][O:8][CH:9]1[CH2:14][CH2:13][CH2:12][CH2:11][O:10]1)[C:4]#[N:5].[N-:21]=[N+:22]=[N-:23].[Na+]>O>[N:21]([CH2:2][C:3]([C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][N:16]=1)([CH2:6][CH2:7][O:8][CH:9]1[CH2:14][CH2:13][CH2:12][CH2:11][O:10]1)[C:4]#[N:5])=[N+:22]=[N-:23]"]}
{"input": "C1CCOC1.CC(C)CCC12C(=CC(=O)C3=CC=CC=C31)OC(C(C)C)N2OCC1=CC=CC=C1.Cl", "output": "CC(C)CCC1(NOCC2=CC=CC=C2)C(O)=CC(=O)C2=CC=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][N:9]1[C:13]2([CH2:23][CH2:24][CH:25]([CH3:27])[CH3:26])[C:14]3[C:19]([C:20](=[O:22])[CH:21]=[C:12]2[O:11]C1C(C)C)=[CH:18][CH:17]=[CH:16][CH:15]=3)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1>O1CCCC1.Cl>[CH2:1]([O:8][NH:9][C:13]1([CH2:23][CH2:24][CH:25]([CH3:27])[CH3:26])[C:14]2[C:19](=[CH:18][CH:17]=[CH:16][CH:15]=2)[C:20](=[O:22])[CH:21]=[C:12]1[OH:11])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "C1=CCNCC1.CCC=CCOC1=CC(Cl)=NC=N1", "output": "CCC#CCOC1=CC(N2C=CC=CC2)=NC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:7]=[C:6]([O:8][CH2:9][CH:10]=[CH:11][CH2:12][CH3:13])[N:5]=[CH:4][N:3]=1.[NH:14]1[CH2:19][CH:18]=[CH:17][CH2:16][CH2:15]1>>[CH2:9]([O:8][C:6]1[CH:7]=[C:2]([N:14]2[CH:15]=[CH:16][CH:17]=[CH:18][CH2:19]2)[N:3]=[CH:4][N:5]=1)[C:10]#[C:11][CH2:12][CH3:13]"]}
{"input": "CCOC(=O)C1=CN=C2C=C(C(F)(F)F)C=CC2=C1Cl.CN(C)C=O.COC1=CC=C(S(=O)(=O)NCC2=CC=CC=C2)C=C1.Cl.O.[H-].[Na+]", "output": "CCOC(=O)C1=CN=C2C=C(C(F)(F)F)C=CC2=C1N(CC1=CC=CC=C1)S(=O)(=O)C1=CC=C(OC)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH:8][S:9]([C:12]1[CH:17]=[CH:16][C:15]([O:18][CH3:19])=[CH:14][CH:13]=1)(=[O:11])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[H-].[Na+].Cl[C:23]1[C:32]2[C:27](=[CH:28][C:29]([C:33]([F:36])([F:35])[F:34])=[CH:30][CH:31]=2)[N:26]=[CH:25][C:24]=1[C:37]([O:39][CH2:40][CH3:41])=[O:38].Cl>CN(C=O)C.O>[CH2:40]([O:39][C:37]([C:24]1[CH:25]=[N:26][C:27]2[C:32]([C:23]=1[N:8]([CH2:1][C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1)[S:9]([C:12]1[CH:13]=[CH:14][C:15]([O:18][CH3:19])=[CH:16][CH:17]=1)(=[O:11])=[O:10])=[CH:31][CH:30]=[C:29]([C:33]([F:36])([F:35])[F:34])[CH:28]=2)=[O:38])[CH3:41]"]}
{"input": "C1=CC=CC=C1.CC(C)[N-]C(C)C.CCC1=CC=CC(CC)=C1/N=C/C(C)C.CCCCC.[Li+]", "output": "CCC1=CC=CC(CC)=C1[N-]C=C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1C=CC=CC=1.[CH2:7]([C:9]1[CH:19]=[CH:18][CH:17]=[C:16]([CH2:20][CH3:21])[C:10]=1/[N:11]=[CH:12]/[CH:13]([CH3:15])[CH3:14])[CH3:8].C([N-]C(C)C)(C)C.[Li+:29]>CCCCC>[CH2:7]([C:9]1[CH:19]=[CH:18][CH:17]=[C:16]([CH2:20][CH3:21])[C:10]=1[N-:11][CH:12]=[C:13]([CH3:15])[CH3:14])[CH3:8].[Li+:29]"]}
{"input": "CC1=CC=CC=C1.CCCN(C(=O)C1=CC=CC(C#N)=N1)C(=O)N(C)C.CCN(CC)CC.COC(=O)C1=CC=CC=C1S", "output": "CCCN(C(=O)C1=CC=CC(C2=NC(=O)C3=CC=CC=C3S2)=N1)C(=O)N(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:10]C)(=O)[C:2]1[C:3](=[CH:5][CH:6]=[CH:7][CH:8]=1)[SH:4].[C:12]([C:14]1[N:19]=[C:18]([C:20]([N:22]([CH2:28][CH2:29][CH3:30])[C:23]([N:25]([CH3:27])[CH3:26])=[O:24])=[O:21])[CH:17]=[CH:16][CH:15]=1)#[N:13].C(N(CC)CC)C>C1(C)C=CC=CC=1>[CH3:27][N:25]([CH3:26])[C:23]([N:22]([C:20]([C:18]1[CH:17]=[CH:16][CH:15]=[C:14]([C:12]2[S:4][C:3]3[CH:5]=[CH:6][CH:7]=[CH:8][C:2]=3[C:1](=[O:10])[N:13]=2)[N:19]=1)=[O:21])[CH2:28][CH2:29][CH3:30])=[O:24]"]}
{"input": "C1CCOC1.CC1=CC(C(=O)OC(C)(C)C)=CC=C1CCS(=O)(=O)N1CCC2(CC1)N=C(C1=CC(OCC3=CC=CC=C3)=CC(C(F)(F)F)=C1)N(C(=O)OC(C)(C)C)C2=O.CCOC(C)=O.[H][H].[Pd]", "output": "CC1=CC(C(=O)OC(C)(C)C)=CC=C1CCS(=O)(=O)N1CCC2(CC1)N=C(C1=CC(O)=CC(C(F)(F)F)=C1)N(C(=O)OC(C)(C)C)C2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([N:8]1[C:12](=[O:13])[C:11]2([CH2:18][CH2:17][N:16]([S:19]([CH2:22][CH2:23][C:24]3[CH:29]=[CH:28][C:27]([C:30]([O:32][C:33]([CH3:36])([CH3:35])[CH3:34])=[O:31])=[CH:26][C:25]=3[CH3:37])(=[O:21])=[O:20])[CH2:15][CH2:14]2)[N:10]=[C:9]1[C:38]1[CH:43]=[C:42]([C:44]([F:47])([F:46])[F:45])[CH:41]=[C:40]([O:48]CC2C=CC=CC=2)[CH:39]=1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[H][H]>C(OCC)(=O)C.C1COCC1.[Pd]>[C:1]([O:5][C:6]([N:8]1[C:12](=[O:13])[C:11]2([CH2:18][CH2:17][N:16]([S:19]([CH2:22][CH2:23][C:24]3[CH:29]=[CH:28][C:27]([C:30]([O:32][C:33]([CH3:35])([CH3:34])[CH3:36])=[O:31])=[CH:26][C:25]=3[CH3:37])(=[O:21])=[O:20])[CH2:15][CH2:14]2)[N:10]=[C:9]1[C:38]1[CH:43]=[C:42]([C:44]([F:46])([F:47])[F:45])[CH:41]=[C:40]([OH:48])[CH:39]=1)=[O:7])([CH3:2])([CH3:3])[CH3:4]"]}
{"input": "CN(C)C=O.CS(=O)(=O)OC1CCCCC1.O=C([O-])[O-].O=CC1=CC(Cl)=CC=C1O.[K+]", "output": "O=CC1=CC(Cl)=CC=C1OC1CCCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:9]=[C:6]([CH:7]=[O:8])[C:5]([OH:10])=[CH:4][CH:3]=1.[CH:11]1(OS(C)(=O)=O)[CH2:16][CH2:15][CH2:14][CH2:13][CH2:12]1.C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([O:10][CH:11]2[CH2:16][CH2:15][CH2:14][CH2:13][CH2:12]2)=[C:6]([CH:9]=1)[CH:7]=[O:8]"]}
{"input": "CO.COC(=O)N1C2C3C=CC(C3OC(C)(C)C)C2N1C(=O)OC.OO.[K+].[OH-]", "output": "CC(C)(C)OC1C2C=CC1C1N=NC21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["COC([N:5]1[N:12](C(OC)=O)[CH:11]2[CH:6]1[CH:7]1[CH:17]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])[CH:10]2[CH:9]=[CH:8]1)=O.[OH-].[K+].OO>CO>[C:19]([O:18][CH:17]1[CH:7]2[CH:8]=[CH:9][CH:10]1[CH:11]1[CH:6]2[N:5]=[N:12]1)([CH3:22])([CH3:20])[CH3:21]"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC#N.NC(=O)C1CCN(C2=C(Cl)C=NC=C2Cl)CC1.O=C([O-])[O-].OB(O)C1=CC=C(F)C(F)=C1.[Na+]", "output": "NC(=O)C1CCN(C2=C(Cl)C=NC=C2C2=CC=C(F)C(F)=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:3]=[N:4][CH:5]=[C:6]([Cl:17])[C:7]=1[N:8]1[CH2:13][CH2:12][CH:11]([C:14]([NH2:16])=[O:15])[CH2:10][CH2:9]1.[F:18][C:19]1[CH:20]=[C:21](B(O)O)[CH:22]=[CH:23][C:24]=1[F:25].C(=O)([O-])[O-].[Na+].[Na+]>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.C(#N)C>[Cl:17][C:6]1[CH:5]=[N:4][CH:3]=[C:2]([C:22]2[CH:21]=[CH:20][C:19]([F:18])=[C:24]([F:25])[CH:23]=2)[C:7]=1[N:8]1[CH2:13][CH2:12][CH:11]([C:14]([NH2:16])=[O:15])[CH2:10][CH2:9]1"]}
{"input": "CCOC(=O)C1=CNC(=O)NC1=O.Cl.ClCC1=C(C2=CC=C(Cl)C=C2)N=C2C=CC=CN12", "output": "CCOC(=O)C1=CN(CC2=C(C3=CC=C(Cl)C=C3)N=C3C=CC=CN23)C(=O)NC1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.Cl[CH2:3][C:4]1[N:8]2[CH:9]=[CH:10][CH:11]=[CH:12][C:7]2=[N:6][C:5]=1[C:13]1[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][CH:14]=1.[O:20]=[C:21]1[NH:26][C:25](=[O:27])[C:24]([C:28]([O:30][CH2:31][CH3:32])=[O:29])=[CH:23][NH:22]1>>[Cl:19][C:16]1[CH:17]=[CH:18][C:13]([C:5]2[N:6]=[C:7]3[CH:12]=[CH:11][CH:10]=[CH:9][N:8]3[C:4]=2[CH2:3][N:22]2[CH:23]=[C:24]([C:28]([O:30][CH2:31][CH3:32])=[O:29])[C:25](=[O:27])[NH:26][C:21]2=[O:20])=[CH:14][CH:15]=1"]}
{"input": "CC(C)=O.CCOC(=O)Cl.N=C(NO)C1=CC=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1.O=C([O-])[O-].[K+]", "output": "O=C1NC(C2=CC=C(OCCCOC3=C(Cl)C=C(OCC=C(Cl)Cl)C=C3Cl)C=C2)=NO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3]C(Cl)=O)C.[Cl:7][C:8]1[CH:28]=[C:27]([O:29][CH2:30][CH:31]=[C:32]([Cl:34])[Cl:33])[CH:26]=[C:25]([Cl:35])[C:9]=1[O:10][CH2:11][CH2:12][CH2:13][O:14][C:15]1[CH:24]=[CH:23][C:18]([C:19]([NH:21][OH:22])=[NH:20])=[CH:17][CH:16]=1.C(=O)([O-])[O-].[K+].[K+]>CC(C)=O>[Cl:7][C:8]1[CH:28]=[C:27]([O:29][CH2:30][CH:31]=[C:32]([Cl:34])[Cl:33])[CH:26]=[C:25]([Cl:35])[C:9]=1[O:10][CH2:11][CH2:12][CH2:13][O:14][C:15]1[CH:16]=[CH:17][C:18]([C:19]2[NH:20][C:1](=[O:3])[O:22][N:21]=2)=[CH:23][CH:24]=1"]}
{"input": "CC1=C(NS(C)(=O)=O)C=CC=C1N(CC1=CC=CC=C1)CC1=CC=C(OC2=CC=C(OCCCC(=O)O)C=C2)C=C1.COC(=O)[C@@H](N)C(C)C.Cl", "output": "CC1=C(NS(C)(=O)=O)C=CC=C1N(CC1=CC=CC=C1)CC1=CC=C(OC2=CC=C(OCCCC(=O)N[C@H](C(=O)O)C(C)C)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:8]([CH2:21][C:22]1[CH:41]=[CH:40][C:25]([O:26][C:27]2[CH:39]=[CH:38][C:30]([O:31][CH2:32][CH2:33][CH2:34][C:35](O)=[O:36])=[CH:29][CH:28]=2)=[CH:24][CH:23]=1)[C:9]1[CH:14]=[CH:13][CH:12]=[C:11]([NH:15][S:16]([CH3:19])(=[O:18])=[O:17])[C:10]=1[CH3:20])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Cl.C[O:44][C:45](=[O:51])[C@H:46]([CH:48]([CH3:50])[CH3:49])[NH2:47]>>[CH2:1]([N:8]([CH2:21][C:22]1[CH:23]=[CH:24][C:25]([O:26][C:27]2[CH:28]=[CH:29][C:30]([O:31][CH2:32][CH2:33][CH2:34][C:35]([NH:47][C@H:46]([C:45]([OH:44])=[O:51])[CH:48]([CH3:50])[CH3:49])=[O:36])=[CH:38][CH:39]=2)=[CH:40][CH:41]=1)[C:9]1[CH:14]=[CH:13][CH:12]=[C:11]([NH:15][S:16]([CH3:19])(=[O:17])=[O:18])[C:10]=1[CH3:20])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "CCC(C)(O)[Si](C)(C1CC1)C1CC1.CCCC(=O)[SiH](C1CC1)C1CC1.[Li]CC", "output": "CCC(O)(CC)[Si](C)(C1CC1)C1CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([Si:4]([CH:11]2[CH2:13][CH2:12]2)([C:6]([OH:10])([CH3:9])[CH2:7][CH3:8])[CH3:5])[CH2:3][CH2:2]1.[CH:14]1([SiH](C2CC2)C(=O)CCC)CC1.C([Li])C>>[CH:11]1([Si:4]([CH:1]2[CH2:3][CH2:2]2)([C:6]([CH2:9][CH3:14])([OH:10])[CH2:7][CH3:8])[CH3:5])[CH2:12][CH2:13]1"]}
{"input": "C1=CC=NC=C1.CC(C)C[C@@H](C(=O)NN)[C@H](C/C=C/C1=CC=CC=C1)C(=O)OC(C)(C)C.ClCCl.O=S(=O)(Cl)CCCCl", "output": "CC(C)C[C@@H](C(=O)NNS(=O)(=O)CCCCl)[C@H](C/C=C/C1=CC=CC=C1)C(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][CH2:2][CH2:3][CH2:4][S:5](Cl)(=[O:7])=[O:6].N1C=CC=CC=1.[C:15]([O:19][C:20]([C@H:22]([C@@H:32]([CH2:37][CH:38]([CH3:40])[CH3:39])[C:33]([NH:35][NH2:36])=[O:34])[CH2:23]/[CH:24]=[CH:25]/[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1)=[O:21])([CH3:18])([CH3:17])[CH3:16]>ClCCl>[C:15]([O:19][C:20]([C@H:22]([C@@H:32]([CH2:37][CH:38]([CH3:40])[CH3:39])[C:33]([NH:35][NH:36][S:5]([CH2:4][CH2:3][CH2:2][Cl:1])(=[O:7])=[O:6])=[O:34])[CH2:23]/[CH:24]=[CH:25]/[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1)=[O:21])([CH3:18])([CH3:17])[CH3:16]"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1COCCO1.CC1=CC=C(B2OC(C)(C)C(C)(C)O2)C(C#N)=C1.COC(=O)C1=CC(O)=CC(Br)=C1.O.O=P([O-])([O-])[O-].[K+]", "output": "COC(=O)C1=CC(O)=CC(C2=CC=C(C)C=C2C#N)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:3]=[CH:4][C:5](B2OC(C)(C)C(C)(C)O2)=[C:6]([CH:9]=1)[C:7]#[N:8].[CH3:19][O:20][C:21](=[O:30])[C:22]1[CH:27]=[C:26]([OH:28])[CH:25]=[C:24](Br)[CH:23]=1.P([O-])([O-])([O-])=O.[K+].[K+].[K+].O1CCOCC1>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.O>[C:7]([C:6]1[CH:9]=[C:2]([CH3:1])[CH:3]=[CH:4][C:5]=1[C:24]1[CH:25]=[C:26]([OH:28])[CH:27]=[C:22]([C:21]([O:20][CH3:19])=[O:30])[CH:23]=1)#[N:8]"]}
{"input": "CCCC(CC(=O)OCC)C[N+](=O)[O-].CCOCC.CO.COC1=CC=C(CN2C(C3=CC=CC=C3)=NC3=C(C=O)C=CN=C32)C=C1.O=C[O-].[NH4+].[Pd]", "output": "CCCC1CC(=O)N(CC2=CC=NC3=C2N=C(C2=CC=CC=C2)N3CC2=CC=C(OC)C=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([CH2:4][CH:5]([CH2:12][CH2:13][CH3:14])[CH2:6][C:7]([O:9]CC)=O)([O-])=O.C([O-])=O.[NH4+].[CH3:19][O:20][C:21]1[CH:44]=[CH:43][C:24]([CH2:25][N:26]2[C:30]3=[N:31][CH:32]=[CH:33][C:34]([CH:35]=O)=[C:29]3[N:28]=[C:27]2[C:37]2[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=2)=[CH:23][CH:22]=1>CO.CCOCC.[Pd]>[CH3:19][O:20][C:21]1[CH:44]=[CH:43][C:24]([CH2:25][N:26]2[C:30]3=[N:31][CH:32]=[CH:33][C:34]([CH2:35][N:1]4[CH2:4][CH:5]([CH2:12][CH2:13][CH3:14])[CH2:6][C:7]4=[O:9])=[C:29]3[N:28]=[C:27]2[C:37]2[CH:38]=[CH:39][CH:40]=[CH:41][CH:42]=2)=[CH:23][CH:22]=1"]}
{"input": "C1=CC=NC=C1.C1CCOC1.NC1=C(Br)C=C(C(F)(C(F)(F)F)C(F)(F)F)C=C1Br.O.O=C(Cl)C1=CC=C(N2C=NC=N2)C=C1.[Na+].[OH-]", "output": "NC(=O)C1=CC=C(N2C=NC=N2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["BrC1C=C(C(F)(C(F)(F)F)C(F)(F)F)C=C(Br)C=1[NH2:4].[N:20]1([C:25]2[CH:33]=[CH:32][C:28]([C:29](Cl)=[O:30])=[CH:27][CH:26]=2)[CH:24]=[N:23][CH:22]=[N:21]1.[OH-].[Na+]>N1C=CC=CC=1.O.O1CCCC1>[N:20]1([C:25]2[CH:33]=[CH:32][C:28]([C:29]([NH2:4])=[O:30])=[CH:27][CH:26]=2)[CH:24]=[N:23][CH:22]=[N:21]1"]}
{"input": "CC(C)(N)C1=CC2=NC(Cl)=NC(N3CCOCC3)=C2S1.CC1(C)OB(C2=CC=CC3=C2C=NN3)OC1(C)C.CCN(CC)CC.Cl.ClCCl.O=C(Cl)C1=CC=CC=C1", "output": "CC(C)(NC(=O)C1=CC=CC=C1)C1=CC2=NC(C3=CC=CC4=C3C=NN4)=NC(N3CCOCC3)=C2S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:3]=[C:4]([N:15]2[CH2:20][CH2:19][O:18][CH2:17][CH2:16]2)[C:5]2[S:10][C:9]([C:11]([NH2:14])([CH3:13])[CH3:12])=[CH:8][C:6]=2[N:7]=1.CCN(CC)CC.[C:28](Cl)(=[O:35])[C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1.CC1(C)C(C)(C)OB([C:45]2[CH:53]=[CH:52][CH:51]=[C:50]3[C:46]=2[CH:47]=[N:48][NH:49]3)O1>C(Cl)Cl.Cl>[NH:49]1[C:50]2[C:46](=[C:45]([C:2]3[N:3]=[C:4]([N:15]4[CH2:20][CH2:19][O:18][CH2:17][CH2:16]4)[C:5]4[S:10][C:9]([C:11]([NH:14][C:28](=[O:35])[C:29]5[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=5)([CH3:13])[CH3:12])=[CH:8][C:6]=4[N:7]=3)[CH:53]=[CH:52][CH:51]=2)[CH:47]=[N:48]1"]}
{"input": "NC(=S)C1CC(C2=CC=C(C(F)(F)F)C=C2)CN(C(=O)N2CCOCC2)C1.O=C(CCl)C1=CC=C(F)C=C1", "output": "O=C(N1CCOCC1)N1CC(C2=CC=C(C(F)(F)F)C=C2)CC(C2=NC(C3=CC=C(F)C=C3)=CS2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1([C:7]([N:9]2[CH2:14][CH:13]([C:15]3[CH:20]=[CH:19][C:18]([C:21]([F:24])([F:23])[F:22])=[CH:17][CH:16]=3)[CH2:12][CH:11]([C:25](=[S:27])[NH2:26])[CH2:10]2)=[O:8])[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.Cl[CH2:29][C:30]([C:32]1[CH:37]=[CH:36][C:35]([F:38])=[CH:34][CH:33]=1)=O>>[F:38][C:35]1[CH:36]=[CH:37][C:32]([C:30]2[N:26]=[C:25]([CH:11]3[CH2:12][CH:13]([C:15]4[CH:20]=[CH:19][C:18]([C:21]([F:22])([F:23])[F:24])=[CH:17][CH:16]=4)[CH2:14][N:9]([C:7]([N:1]4[CH2:6][CH2:5][O:4][CH2:3][CH2:2]4)=[O:8])[CH2:10]3)[S:27][CH:29]=2)=[CH:33][CH:34]=1"]}
{"input": "CC1=NC(Cl)=C2N=C(C3=CC=CC=C3)C=C2N1.CCO.NC1=CC=CC=C1", "output": "CC1=NC(NC2=CC=CC=C2)=C2N=C(C3=CC=CC=C3)C=C2N1.Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[N:7]=[C:6]([CH3:8])[NH:5][C:4]2=[CH:9][C:10]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=3)=[N:11][C:3]=12.[NH2:18][C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1>CCO>[ClH:1].[CH3:8][C:6]1[NH:5][C:4]2[C:3]([N:11]=[C:10]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=3)[CH:9]=2)=[C:2]([NH:18][C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)[N:7]=1"]}
{"input": "CC(=O)O.COC1=CC=CC=C1NC(=O)C1=C(N)C=CC=C1Cl.O=C(Cl)CCl", "output": "COC1=CC=CC=C1N1C(CCl)=NC2=CC=CC(Cl)=C2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:18]=[CH:17][CH:16]=[C:15]([Cl:19])[C:3]=1[C:4]([NH:6][C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=1[O:13][CH3:14])=[O:5].[Cl:20][CH2:21][C:22](Cl)=O>C(O)(=O)C>[Cl:19][C:15]1[CH:16]=[CH:17][CH:18]=[C:2]2[C:3]=1[C:4](=[O:5])[N:6]([C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=1[O:13][CH3:14])[C:22]([CH2:21][Cl:20])=[N:1]2", "[NH2:1][C:2]1[CH:18]=[CH:17][CH:16]=[C:15]([Cl:19])[C:3]=1[C:4]([NH:6][C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=1[O:13][CH3:14])=[O:5].[Cl:20][CH2:21][C:22](Cl)=O>CC(O)=O>[Cl:19][C:15]1[CH:16]=[CH:17][CH:18]=[C:2]2[C:3]=1[C:4](=[O:5])[N:6]([C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=1[O:13][CH3:14])[C:22]([CH2:21][Cl:20])=[N:1]2"]}
{"input": "CC(C)[N+](=O)[O-].CC1(C)CCC(C)(C)C2=CC(CBr)=C(F)C=C21.CCO.[NaH]", "output": "CC1(C)CCC(C)(C)C2=CC(C=O)=C(F)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+](C(C)C)([O-])=[O:2].[Na].[F:8][C:9]1[C:18]([CH2:19]Br)=[CH:17][C:16]2[C:15]([CH3:22])([CH3:21])[CH2:14][CH2:13][C:12]([CH3:24])([CH3:23])[C:11]=2[CH:10]=1>C(O)C>[F:8][C:9]1[C:18]([CH:19]=[O:2])=[CH:17][C:16]2[C:15]([CH3:22])([CH3:21])[CH2:14][CH2:13][C:12]([CH3:24])([CH3:23])[C:11]=2[CH:10]=1"]}
{"input": "CC(C)=O.CC/C(=C(/C1=CC=C2C=C(C=O)C=CC2=C1)C1=CC=C2C(=C1)C=NN2C1CCCCO1)C1=CC=CC=C1.O.O=[Mn](=O)(=O)[O-].[K+]", "output": "CC/C(=C(/C1=CC=C2C=C(C(=O)O)C=CC2=C1)C1=CC=C2C(=C1)C=NN2C1CCCCO1)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Mn]([O-])(=O)(=O)=[O:2].[K+].[C:7]1(/[C:13](/[CH2:42][CH3:43])=[C:14](\\[C:30]2[CH:31]=[C:32]3[C:37](=[CH:38][CH:39]=2)[CH:36]=[C:35]([CH:40]=[O:41])[CH:34]=[CH:33]3)/[C:15]2[CH:16]=[C:17]3[C:21](=[CH:22][CH:23]=2)[N:20]([CH:24]2[CH2:29][CH2:28][CH2:27][CH2:26][O:25]2)[N:19]=[CH:18]3)[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1>CC(C)=O.O>[C:7]1(/[C:13](/[CH2:42][CH3:43])=[C:14](\\[C:30]2[CH:31]=[C:32]3[C:37](=[CH:38][CH:39]=2)[CH:36]=[C:35]([C:40]([OH:2])=[O:41])[CH:34]=[CH:33]3)/[C:15]2[CH:16]=[C:17]3[C:21](=[CH:22][CH:23]=2)[N:20]([CH:24]2[CH2:29][CH2:28][CH2:27][CH2:26][O:25]2)[N:19]=[CH:18]3)[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1"]}
{"input": "C1COCCO1.ClC(Cl)Cl.FC(F)(F)C1=CC=C(C2=CC(NC3=CC=CC4=CN=CC=C34)=NN=C2Cl)C=C1.O.O=C([O-])[O-].OB(O)C1=CC=C(C(F)(F)F)C=C1.[Na+]", "output": "FC(F)(F)C1=CC=C(C2=CN=NC(NC3=CC=CC4=CN=CC=C34)=C2C2=CC=C(C(F)(F)F)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]=[N:6][C:5]([NH:8][C:9]2[C:10]3[CH:11]=[CH:12][N:13]=[CH:14][C:15]=3[CH:16]=[CH:17][CH:18]=2)=[CH:4][C:3]=1[C:19]1[CH:24]=[CH:23][C:22]([C:25]([F:28])([F:27])[F:26])=[CH:21][CH:20]=1.[F:29][C:30]([F:41])([F:40])[C:31]1[CH:36]=[CH:35][C:34](B(O)O)=[CH:33][CH:32]=1.C(=O)([O-])[O-].[Na+].[Na+].C(Cl)(Cl)Cl.O>O1CCOCC1>[F:29][C:30]([F:41])([F:40])[C:31]1[CH:36]=[CH:35][C:34]([C:4]2[C:3]([C:19]3[CH:24]=[CH:23][C:22]([C:25]([F:28])([F:27])[F:26])=[CH:21][CH:20]=3)=[CH:2][N:7]=[N:6][C:5]=2[NH:8][C:9]2[C:10]3[CH:11]=[CH:12][N:13]=[CH:14][C:15]=3[CH:16]=[CH:17][CH:18]=2)=[CH:33][CH:32]=1"]}
{"input": "COC(=O)C1=C(CBr)NC(C2=NC=CS2)=N[C@H]1C1=CC=C(F)C=C1Cl.O=CC1=CC=CC(F)=C1Br", "output": "COC(=O)C1=C(CBr)NC(C2=NC=CS2)=N[C@H]1C1=CC=CC(F)=C1Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]([C:5]1[C@H:6](C2C=CC(F)=CC=2Cl)[N:7]=[C:8]([C:13]2[S:14][CH:15]=[CH:16][N:17]=2)[NH:9][C:10]=1[CH2:11][Br:12])=[O:4].[Br:26][C:27]1[C:34]([F:35])=[CH:33][CH:32]=[CH:31][C:28]=1C=O>>[Br:26][C:27]1[C:34]([F:35])=[CH:33][CH:32]=[CH:31][C:28]=1[C@H:6]1[C:5]([C:3]([O:2][CH3:1])=[O:4])=[C:10]([CH2:11][Br:12])[NH:9][C:8]([C:13]2[S:14][CH:15]=[CH:16][N:17]=2)=[N:7]1"]}
{"input": "CCN(CC)CC.CN(C)S(=O)(=O)Cl.ClCCl.O=C(C1=CC=CC=C1)N1CCN(C2CN(C(=O)C3=CC=C(O[C@H]4CCNC4)C=C3)C2)CC1", "output": "CN(C)S(=O)(=O)N1CC[C@H](OC2=CC=C(C(=O)N3CC(N4CCN(C(=O)C5=CC=CC=C5)CC4)C3)C=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]([N:9]2[CH2:14][CH2:13][N:12]([CH:15]3[CH2:18][N:17]([C:19]([C:21]4[CH:32]=[CH:31][C:24]([O:25][C@H:26]5[CH2:30][CH2:29][NH:28][CH2:27]5)=[CH:23][CH:22]=4)=[O:20])[CH2:16]3)[CH2:11][CH2:10]2)=[O:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.CCN(CC)CC.[CH3:40][N:41]([CH3:46])[S:42](Cl)(=[O:44])=[O:43]>C(Cl)Cl>[CH3:40][N:41]([CH3:46])[S:42]([N:28]1[CH2:29][CH2:30][C@H:26]([O:25][C:24]2[CH:31]=[CH:32][C:21]([C:19]([N:17]3[CH2:16][CH:15]([N:12]4[CH2:11][CH2:10][N:9]([C:7]([C:1]5[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=5)=[O:8])[CH2:14][CH2:13]4)[CH2:18]3)=[O:20])=[CH:22][CH:23]=2)[CH2:27]1)(=[O:44])=[O:43]"]}
{"input": "C1COCCO1.CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OCC1=CC=CC=C1.Cl.O", "output": "N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9](=[O:33])[C@@H:10]1[CH2:14][CH2:13][CH2:12][N:11]1[C:15](=[O:32])[C@H:16]([CH2:25][C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1)[NH:17]C(OC(C)(C)C)=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[ClH:34]>O1CCOCC1.O>[ClH:34].[CH2:1]([O:8][C:9](=[O:33])[C@@H:10]1[CH2:14][CH2:13][CH2:12][N:11]1[C:15](=[O:32])[C@H:16]([CH2:25][C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1)[NH2:17])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "CC(=O)NN.ClC(Cl)Cl.O=C(O)C1=CC=C(C2=CC=C(Cl)C=C2)O1.O=S(Cl)Cl", "output": "CC(=O)NNC(=O)C1=CC=C(C2=CC=C(Cl)C=C2)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[O:12][C:11]([C:13]([OH:15])=O)=[CH:10][CH:9]=2)=[CH:4][CH:3]=1.[C:16]([NH:19][NH2:20])(=[O:18])[CH3:17]>S(Cl)(Cl)=O.C(Cl)(Cl)Cl>[C:16]([NH:19][NH:20][C:13]([C:11]1[O:12][C:8]([C:5]2[CH:4]=[CH:3][C:2]([Cl:1])=[CH:7][CH:6]=2)=[CH:9][CH:10]=1)=[O:15])(=[O:18])[CH3:17]"]}
{"input": "C1COCCO1.COC1=CC=NC2=C1C=CC1=C(OC)C=CN=C12.O=C([O-])[O-].O=C1NN=CC2=C1SC1=C2CCCC1.O=CC1=C(Br)C=NC=C1Br.[Cs+]", "output": "O=CC1=C(Br)C=NC=C1N1N=CC2=C(SC3=C2CCCC3)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:9]=[N:8][CH:7]=[C:6]([Br:10])[C:3]=1[CH:4]=[O:5].[C:11]12[CH2:23][CH2:22][CH2:21][CH2:20][C:19]=1[S:18][C:17]1[C:16](=[O:24])[NH:15][N:14]=[CH:13][C:12]2=1.C(=O)([O-])[O-].[Cs+].[Cs+].COC1C2C(=C3C(=CC=2)C(OC)=CC=N3)N=CC=1>O1CCOCC1>[Br:10][C:6]1[CH:7]=[N:8][CH:9]=[C:2]([N:15]2[C:16](=[O:24])[C:17]3[S:18][C:19]4[CH2:20][CH2:21][CH2:22][CH2:23][C:11]=4[C:12]=3[CH:13]=[N:14]2)[C:3]=1[CH:4]=[O:5]"]}
{"input": "CC1=CC=CC=C1.CN1C(=O)N(C2=NC=CN2C)CC1C(=O)OC(C)(C)C.ClCCl.O=C(O)C(F)(F)F", "output": "CN1C(=O)N(C2=NC=CN2C)CC1C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["FC(F)(F)C(O)=O.[CH3:8][N:9]1[CH:13]([C:14]([O:16]C(C)(C)C)=[O:15])[CH2:12][N:11]([C:21]2[N:22]([CH3:26])[CH:23]=[CH:24][N:25]=2)[C:10]1=[O:27].C1(C)C=CC=CC=1>C(Cl)Cl>[CH3:8][N:9]1[CH:13]([C:14]([OH:16])=[O:15])[CH2:12][N:11]([C:21]2[N:22]([CH3:26])[CH:23]=[CH:24][N:25]=2)[C:10]1=[O:27]"]}
{"input": "BrBr.CC(=O)O.CC(C)(C)OC(=O)N[C@@H]1CCC2=CC=CC=C2NC1=O.CCOC(C)=O", "output": "CC(C)(C)OC(=O)N[C@@H]1CCC2=CC(Br)=CC=C2NC1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:20])[NH:7][C@H:8]1[C:14](=[O:15])[NH:13][C:12]2[CH:16]=[CH:17][CH:18]=[CH:19][C:11]=2[CH2:10][CH2:9]1)([CH3:4])([CH3:3])[CH3:2].C(O)(=O)C.[Br:25]Br>C(OCC)(=O)C>[C:1]([O:5][C:6](=[O:20])[NH:7][C@@H:8]1[CH2:9][CH2:10][C:11]2[CH:19]=[C:18]([Br:25])[CH:17]=[CH:16][C:12]=2[NH:13][C:14]1=[O:15])([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "CCN(C(C)C)C(C)C.COC(=O)CC1=CC(Br)=C(O)C(C=O)=C1.COCCOCCl.Cl.ClCCl", "output": "COCCOCOC1=C(Br)C=C(CC(=O)OC)C=C1C=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]([CH2:11][C:12]([O:14][CH3:15])=[O:13])[CH:5]=[C:6]([CH:9]=[O:10])[C:7]=1[OH:8].C(N(CC)C(C)C)(C)C.[CH3:25][O:26][CH2:27][CH2:28][O:29][CH2:30]Cl>ClCCl.Cl>[Br:1][C:2]1[CH:3]=[C:4]([CH2:11][C:12]([O:14][CH3:15])=[O:13])[CH:5]=[C:6]([CH:9]=[O:10])[C:7]=1[O:8][CH2:25][O:26][CH2:27][CH2:28][O:29][CH3:30]", "[Br:1][C:2]1[CH:3]=[C:4]([CH2:11][C:12]([O:14][CH3:15])=[O:13])[CH:5]=[C:6]([CH:9]=[O:10])[C:7]=1[OH:8].C(N(CC)C(C)C)(C)C.[CH3:25][O:26][CH2:27][CH2:28][O:29][CH2:30]Cl>ClCCl.Cl>[CH3:15][O:14][C:12](=[O:13])[CH2:11][C:4]1[CH:5]=[C:6]([CH:9]=[O:10])[C:7]([O:8][CH2:25][O:26][CH2:27][CH2:28][O:29][CH3:30])=[C:2]([Br:1])[CH:3]=1"]}
{"input": "C1=CC=CC=C1.CC(=O)O.CC1=CC=CC=C1C.CCCCCCCCN.CCN(CC)CC.ClSC1CCCCC1.O", "output": "CCCCCCCCN=C(C)NCCCCCCCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O)(=O)C.[CH2:5]([NH2:13])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH3:12].[C:14]1([CH3:21])[C:15]([CH3:20])=[CH:16][CH:17]=[CH:18][CH:19]=1.C1(SCl)CCCCC1.[CH2:30]([N:32](CC)CC)[CH3:31]>C1C=CC=CC=1.O>[CH2:5]([NH:13][C:30](=[N:32][CH2:20][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:14][CH3:21])[CH3:31])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH3:12]"]}
{"input": "O=C1CC2=CC=CC=C2N1.O=CC1=CC=C2OCCC2=C1", "output": "O=C1NC2=CC=CC=C2C1=CC1=CC=C2OCCC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([C:3]1[CH:4]=[CH:5][C:6]2[O:10][CH2:9][CH2:8][C:7]=2[CH:11]=1)=O.[NH:12]1[C:20]2[C:15](=[CH:16][CH:17]=[CH:18][CH:19]=2)[CH2:14][C:13]1=[O:21]>>[O:10]1[C:6]2[CH:5]=[CH:4][C:3]([CH:1]=[C:14]3[C:15]4[C:20](=[CH:19][CH:18]=[CH:17][CH:16]=4)[NH:12][C:13]3=[O:21])=[CH:11][C:7]=2[CH2:8][CH2:9]1"]}
{"input": "CC(C)(C)C(=O)C12C=CC(O1)C1C(=O)OC(=O)C12.O=S(=O)(O)O", "output": "O=C1OC(=O)C2=C(O)C=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CC(C)(C)C([C:5]12[O:14][CH:11]([CH:12]=[CH:13]1)[CH:10]1[CH:6]2[C:7](=[O:16])[O:8][C:9]1=[O:15])=O.OS(O)(=O)=O>>[OH:14][C:11]1[CH:12]=[CH:13][CH:5]=[C:6]2[C:7]([O:8][C:9](=[O:15])[C:10]=12)=[O:16]"]}
{"input": "ClCCl.O=C1C=C(CO)OC=C1O.O=S(Cl)Cl", "output": "O=C1C=C(CCl)OC=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[C:3](=[O:10])[CH:4]=[C:5]([CH2:8]O)[O:6][CH:7]=1.O=S(Cl)[Cl:13]>ClCCl>[Cl:13][CH2:8][C:5]1[O:6][CH:7]=[C:2]([OH:1])[C:3](=[O:10])[CH:4]=1"]}
{"input": "C1CCOC1.CC(=O)OC(C)C(=O)C1=CC=CC2=CC=CC=C12.CC(O)C(=O)C1=CC=CC2=CC=CC=C12.Cl.N#CN.O.[Cl-].[Na+].[OH-]", "output": "CC1=C(C2=CC=CC3=CC=CC=C23)OC(N)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O[CH:5]([CH3:18])[C:6]([C:8]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[CH:11]=[CH:10][CH:9]=1)=[O:7])(=O)C.Cl.OC(C)C(C1C2C(=CC=CC=2)C=CC=1)=O.[N:35]#[C:36][NH2:37].[OH-].[Na+]>[Cl-].[Na+].O.O1CCCC1.O>[NH2:37][C:36]1[O:7][C:6]([C:8]2[C:17]3[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=3)[CH:11]=[CH:10][CH:9]=2)=[C:5]([CH3:18])[N:35]=1"]}
{"input": "CC1=CC=C(S(=O)(=O)O)C=C1.CN(C)C=O.CO.COC(C)(C)OC.C[C@@]12C=CC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1CC2.O.O=C([O-])O.[Na+]", "output": "COC1=CC2=CC[C@H]3[C@@H]4CC=C[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C@:2]12[CH2:19][CH2:18][C@H:17]3[C@@H:7]([CH2:8][CH2:9][C:10]4[C@:15]3([CH3:16])[CH2:14][CH2:13][C:12](=[O:20])[CH:11]=4)[C@@H:6]1[CH2:5][CH:4]=[CH:3]2.[CH3:21]OC(OC)(C)C.O.C1(C)C=CC(S(O)(=O)=O)=CC=1.C(=O)(O)[O-].[Na+]>CO.CN(C=O)C>[CH3:21][O:20][C:12]1[CH2:13][CH2:14][C@@:15]2([CH3:16])[C:10](=[CH:9][CH2:8][C@@H:7]3[C@@H:17]2[CH2:18][CH2:19][C@@:2]2([CH3:1])[C@H:6]3[CH2:5][CH:4]=[CH:3]2)[CH:11]=1", "[CH3:1][C@:2]12[CH2:19][CH2:18][C@H:17]3[C@@H:7]([CH2:8][CH2:9][C:10]4[C@:15]3([CH3:16])[CH2:14][CH2:13][C:12](=[O:20])[CH:11]=4)[C@@H:6]1[CH2:5][CH:4]=[CH:3]2.[CH3:21]OC(OC)(C)C.CO.C(=O)(O)[O-].[Na+]>CN(C=O)C.O.C1(C)C=CC(S(O)(=O)=O)=CC=1>[CH3:21][O:20][C:12]1[CH2:13][CH2:14][C@@:15]2([CH3:16])[C:10](=[CH:9][CH2:8][C@@H:7]3[C@@H:17]2[CH2:18][CH2:19][C@@:2]2([CH3:1])[C@H:6]3[CH2:5][CH:4]=[CH:3]2)[CH:11]=1", "[CH3:1][C@:2]12[CH2:19][CH2:18][C@H:17]3[C@@H:7]([CH2:8][CH2:9][C:10]4[C@:15]3([CH3:16])[CH2:14][CH2:13][C:12](=[O:20])[CH:11]=4)[C@@H:6]1[CH2:5][CH:4]=[CH:3]2.[CH3:21]OC(OC)(C)C.CN(C=O)C.C(=O)(O)[O-].[Na+]>O.C1(C)C=CC(S(O)(=O)=O)=CC=1.CO>[CH3:21][O:20][C:12]1[CH2:13][CH2:14][C@@:15]2([CH3:16])[C:10](=[CH:9][CH2:8][C@@H:7]3[C@@H:17]2[CH2:18][CH2:19][C@@:2]2([CH3:1])[C@H:6]3[CH2:5][CH:4]=[CH:3]2)[CH:11]=1"]}
{"input": "COC1=CC(F)=C([C@H](OC)C(=O)NCC2=CC=C(C(=N)NC(=O)OC(C)(C)C)C=C2)C(F)=C1.O.O=CO", "output": "COC1=CC(F)=C([C@H](OC)C(=O)NCC2=CC=C(C(=N)N)C=C2)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(=O)[NH:7][C:8]([C:10]1[CH:15]=[CH:14][C:13]([CH2:16][NH:17][C:18](=[O:32])[C@H:19]([C:22]2[C:27]([F:28])=[CH:26][C:25]([O:29][CH3:30])=[CH:24][C:23]=2[F:31])[O:20][CH3:21])=[CH:12][CH:11]=1)=[NH:9])(C)(C)C.C(O)=O>O>[C:8]([C:10]1[CH:11]=[CH:12][C:13]([CH2:16][NH:17][C:18](=[O:32])[C@H:19]([C:22]2[C:27]([F:28])=[CH:26][C:25]([O:29][CH3:30])=[CH:24][C:23]=2[F:31])[O:20][CH3:21])=[CH:14][CH:15]=1)(=[NH:7])[NH2:9]"]}
{"input": "CCOC(C)=O.CO.Cl.NO.O.O=CC1=CC=C(CNC(=O)C2CC2)C(Cl)=C1", "output": "O=C(NCC1=CC=C(C=NO)C=C1Cl)C1CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[C:6]([CH:8]=O)[CH:5]=[CH:4][C:3]=1[CH2:10][NH:11][C:12]([CH:14]1[CH2:16][CH2:15]1)=[O:13].Cl.[NH2:18][OH:19]>CO.O.C(OCC)(=O)C>[Cl:1][C:2]1[CH:7]=[C:6]([CH:8]=[N:18][OH:19])[CH:5]=[CH:4][C:3]=1[CH2:10][NH:11][C:12]([CH:14]1[CH2:16][CH2:15]1)=[O:13]"]}
{"input": "COC1=CC=C(CN2CCNCC2)C=C1.O=C(O)C1=CC=CC(C2=CN=C3NCCN(CC4=CC(Cl)=CC=C4C(F)(F)F)C3=C2)=C1", "output": "COC1=CC=C(CN2CCN(C(=O)C3=CC=CC(C4=CN=C5NCCN(CC6=CC(Cl)=CC=C6C(F)(F)F)C5=C4)=C3)CC2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:28]([F:31])([F:30])[F:29])=[C:6]([CH:27]=1)[CH2:7][N:8]1[CH2:13][CH2:12][NH:11][C:10]2[N:14]=[CH:15][C:16]([C:18]3[CH:19]=[C:20]([CH:24]=[CH:25][CH:26]=3)[C:21]([OH:23])=O)=[CH:17][C:9]1=2.[CH3:32][O:33][C:34]1[CH:46]=[CH:45][C:37]([CH2:38][N:39]2[CH2:44][CH2:43][NH:42][CH2:41][CH2:40]2)=[CH:36][CH:35]=1>>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:28]([F:30])([F:31])[F:29])=[C:6]([CH:27]=1)[CH2:7][N:8]1[CH2:13][CH2:12][NH:11][C:10]2[N:14]=[CH:15][C:16]([C:18]3[CH:19]=[C:20]([C:21]([N:42]4[CH2:41][CH2:40][N:39]([CH2:38][C:37]5[CH:45]=[CH:46][C:34]([O:33][CH3:32])=[CH:35][CH:36]=5)[CH2:44][CH2:43]4)=[O:23])[CH:24]=[CH:25][CH:26]=3)=[CH:17][C:9]1=2"]}
{"input": "CN1C(=O)NC(=O)[C@]12CC1=CC=C(N)C=C1C2.ClC(Cl)Cl.O=C1CCC(=O)N1Br", "output": "CN1C(=O)NC(=O)[C@]12CC1=CC=C(N)C(Br)=C1C2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[CH2:7][C@:6]1([C:14](=[O:15])[NH:13][C:12](=[O:16])[N:11]1[CH3:17])[CH2:5]2.[Br:18]N1C(=O)CCC1=O>C(Cl)(Cl)Cl>[NH2:1][C:2]1[C:3]([Br:18])=[C:4]2[C:8](=[CH:9][CH:10]=1)[CH2:7][C@:6]1([C:14](=[O:15])[NH:13][C:12](=[O:16])[N:11]1[CH3:17])[CH2:5]2"]}
{"input": "C1CCOC1.CCN(CC)CC.CCOC(C)=O.Cl.NC1=C(C(=O)C2=CC=CC(OC[C@@H](O)CO)=C2)C=NN1C1=CC=C(F)C=C1.O.O=C(Cl)Cl", "output": "NC1=C(C(=O)C2=CC=CC(OC[C@@H]3COC(=O)O3)=C2)C=NN1C1=CC=C(F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:6]([C:7]2[CH:12]=[CH:11][C:10]([F:13])=[CH:9][CH:8]=2)[N:5]=[CH:4][C:3]=1[C:14](=[O:27])[C:15]1[CH:20]=[CH:19][CH:18]=[C:17]([O:21][CH2:22][C@@H:23]([OH:26])[CH2:24][OH:25])[CH:16]=1.C(N(CC)CC)C.[C:35](Cl)(Cl)=[O:36].Cl>C1COCC1.C(OCC)(=O)C.O>[NH2:1][C:2]1[N:6]([C:7]2[CH:8]=[CH:9][C:10]([F:13])=[CH:11][CH:12]=2)[N:5]=[CH:4][C:3]=1[C:14](=[O:27])[C:15]1[CH:20]=[CH:19][CH:18]=[C:17]([O:21][CH2:22][C@@H:23]2[CH2:24][O:25][C:35](=[O:36])[O:26]2)[CH:16]=1"]}
{"input": "CC[SiH](CC)CC.COC(=O)CN1C(C)=CC2=CC(F)=CC=C21.ClCCCl.ClCCl.O=C(O)C(F)(F)F.O=CC1=CC=CC=C1S(=O)(=O)C1=CC=CC=C1", "output": "COC(=O)CN1C(C)=C(CC2=CC=CC=C2S(=O)(=O)C2=CC=CC=C2)C2=CC(F)=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([SiH](CC)CC)C.FC(F)(F)C(O)=O.[CH3:15][O:16][C:17](=[O:30])[CH2:18][N:19]1[C:27]2[C:22](=[CH:23][C:24]([F:28])=[CH:25][CH:26]=2)[CH:21]=[C:20]1[CH3:29].[C:31]1([S:37]([C:40]2[CH:47]=[CH:46][CH:45]=[CH:44][C:41]=2[CH:42]=O)(=[O:39])=[O:38])[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1>ClCCl.ClCCCl>[CH3:15][O:16][C:17](=[O:30])[CH2:18][N:19]1[C:27]2[C:22](=[CH:23][C:24]([F:28])=[CH:25][CH:26]=2)[C:21]([CH2:42][C:41]2[CH:44]=[CH:45][CH:46]=[CH:47][C:40]=2[S:37]([C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=2)(=[O:39])=[O:38])=[C:20]1[CH3:29]"]}
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{"input": "CC(C)(C)OC(=O)N1CCN(C2=CC(NC3CC3)=C([N+](=O)[O-])C=C2F)CC1.CCOC(=N)CC(=O)OCC.CO.Cl.[H][H].[Pd]", "output": "CCOC(=O)CC1=NC2=CC(F)=C(N3CCN(C(=O)OC(C)(C)C)CC3)C=C2N1C1CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([NH:4][C:5]2[C:6]([N+:25]([O-])=O)=[CH:7][C:8]([F:24])=[C:9]([N:11]3[CH2:16][CH2:15][N:14]([C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])[CH2:13][CH2:12]3)[CH:10]=2)[CH2:3][CH2:2]1.[H][H].Cl.C(O[C:34](=N)[CH2:35][C:36]([O:38][CH2:39][CH3:40])=[O:37])C>CO.[Pd]>[C:20]([O:19][C:17]([N:14]1[CH2:15][CH2:16][N:11]([C:9]2[C:8]([F:24])=[CH:7][C:6]3[N:25]=[C:34]([CH2:35][C:36]([O:38][CH2:39][CH3:40])=[O:37])[N:4]([CH:1]4[CH2:2][CH2:3]4)[C:5]=3[CH:10]=2)[CH2:12][CH2:13]1)=[O:18])([CH3:22])([CH3:23])[CH3:21]"]}
{"input": "CC1=CC=CC=C1.COC1=CC=C(C2CC(C3=C(O)C=C(C)OC3=O)=NCCS2)C(OC)=C1.N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O", "output": "COC1=CC=C(C2=CC(C3=C(O)C=C(C)OC3=O)=NCCS2)C(OC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:8]=[C:7]([O:9][CH3:10])[CH:6]=[CH:5][C:4]=1[CH:11]1[S:17][CH2:16][CH2:15][N:14]=[C:13]([C:18]2[C:19](=[O:26])[O:20][C:21]([CH3:25])=[CH:22][C:23]=2[OH:24])[CH2:12]1.ClC1C(=O)C(C#N)=C(C#N)C(=O)C=1Cl>C1(C)C=CC=CC=1>[CH3:1][O:2][C:3]1[CH:8]=[C:7]([O:9][CH3:10])[CH:6]=[CH:5][C:4]=1[C:11]1[S:17][CH2:16][CH2:15][N:14]=[C:13]([C:18]2[C:19](=[O:26])[O:20][C:21]([CH3:25])=[CH:22][C:23]=2[OH:24])[CH:12]=1"]}
{"input": "BrCC1=CC=CC=C1.CN(C)C=O.N#CC1=CC(Br)=CC=C1O.O=C([O-])[O-].[K+]", "output": "N#CC1=CC(Br)=CC=C1OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[CH:4][C:5]([OH:10])=[C:6]([CH:9]=1)[C:7]#[N:8].[CH2:11](Br)[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1.C(=O)([O-])[O-].[K+].[K+]>CN(C=O)C>[CH2:11]([O:10][C:5]1[CH:4]=[CH:3][C:2]([Br:1])=[CH:9][C:6]=1[C:7]#[N:8])[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1"]}
{"input": "COC1=CC=CC2=NC(C)=CC(Cl)=C12.[Pt]", "output": "COC1=CC=CC2=C1CCC(C)N2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][C:10]=2[O:12][CH3:13])[N:5]=[C:4]([CH3:14])[CH:3]=1>[Pt]>[CH3:13][O:12][C:10]1[CH:9]=[CH:8][CH:7]=[C:6]2[C:11]=1[CH2:2][CH2:3][CH:4]([CH3:14])[NH:5]2"]}
{"input": "CC#N.CCOC(C)=O.CCOC(SCC)[C@@H]1CCCN1C(=O)C1=CC(OC)=C(OCCCCOC2=CC3=C(C=C2OC)C(=O)N2CCC[C@H]2CN3)C=C1N.Cl[Hg]Cl.O.O=C([O-])[O-].[Ca+2]", "output": "COC1=CC2=C(C=C1OCCCCOC1=CC3=C(C=C1OC)C(=O)N1CCC[C@H]1CN3)N=C[C@@H]1CCCN1C2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O[CH:4](SCC)[C@@H:5]1[CH2:9][CH2:8][CH2:7][N:6]1[C:10](=[O:43])[C:11]1[CH:16]=[C:15]([O:17][CH3:18])[C:14]([O:19][CH2:20][CH2:21][CH2:22][CH2:23][O:24][C:25]2[C:39]([O:40][CH3:41])=[CH:38][C:28]3[C:29](=[O:37])[N:30]4[CH2:36][CH2:35][CH2:34][C@H:31]4[CH2:32][NH:33][C:27]=3[CH:26]=2)=[CH:13][C:12]=1[NH2:42])C.C([O-])([O-])=O.[Ca+2].CCOC(C)=O>CC#N.O.Cl[Hg]Cl>[CH3:18][O:17][C:15]1[C:14]([O:19][CH2:20][CH2:21][CH2:22][CH2:23][O:24][C:25]2[C:39]([O:40][CH3:41])=[CH:38][C:28]3[C:29](=[O:37])[N:30]4[CH2:36][CH2:35][CH2:34][C@H:31]4[CH2:32][NH:33][C:27]=3[CH:26]=2)=[CH:13][C:12]2[N:42]=[CH:4][C@@H:5]3[CH2:9][CH2:8][CH2:7][N:6]3[C:10](=[O:43])[C:11]=2[CH:16]=1"]}
{"input": "CC1=CC=C(C(=O)Cl)C2=CC=CC=C12.CCN1C(C)=CC2=CC=CC=C21.C[Al+]C.ClCCl.[Cl-]", "output": "CCN1C(C)=C(C(=O)C2=CC=C(C)C3=CC=CC=C23)C2=CC=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:3]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[CH:5]=[C:4]1[CH3:12])[CH3:2].[Cl-].C[Al+]C.[CH3:17][C:18]1[C:27]2[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=2)[C:21]([C:28](Cl)=[O:29])=[CH:20][CH:19]=1>ClCCl>[CH2:1]([N:3]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]([C:28]([C:21]2[C:22]3[C:27](=[CH:26][CH:25]=[CH:24][CH:23]=3)[C:18]([CH3:17])=[CH:19][CH:20]=2)=[O:29])=[C:4]1[CH3:12])[CH3:2]"]}
{"input": "CC(C)CN1C(NN)=CC(=O)N(C)C1=O.COC(=O)C1=CN(C)C(C=O)=C1.O=CC1=CC=CC2=CC=CC=C12", "output": "COC(=O)C1=CN(C)C(C2=C3C(=O)N(C)C(=O)N(CC(C)C)C3=NN2CC2=CC=CC3=CC=CC=C23)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]([C:3]1[N:8]([CH2:9][CH:10]([CH3:12])[CH3:11])[C:7](=[O:13])[N:6]([CH3:14])[C:5](=[O:15])[CH:4]=1)[NH2:2].[C:16]1([CH:26]=O)[C:25]2[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=2)[CH:19]=[CH:18][CH:17]=1.[CH:28]([C:30]1[N:34]([CH3:35])[CH:33]=[C:32]([C:36]([O:38][CH3:39])=[O:37])[CH:31]=1)=O>>[CH2:9]([N:8]1[C:3]2=[N:1][N:2]([CH2:26][C:16]3[C:25]4[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=4)[CH:19]=[CH:18][CH:17]=3)[C:28]([C:30]3[N:34]([CH3:35])[CH:33]=[C:32]([C:36]([O:38][CH3:39])=[O:37])[CH:31]=3)=[C:4]2[C:5](=[O:15])[N:6]([CH3:14])[C:7]1=[O:13])[CH:10]([CH3:11])[CH3:12]"]}
{"input": "Br.C1CCC2=NCCCN2CC1.C1NCC2=C1CNC2.CC#N.O=C(O)C1=CN(C2CC2)C2=C(F)C(F)=C(F)C(F)=C2C1=O", "output": "O=C(O)C1=CN(C2CC2)C2=C(F)C(N3CC4=C(CNC4)C3)=C(F)C(F)=C2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([N:4]2[C:13]3[C:8](=[C:9]([F:17])[C:10]([F:16])=[C:11](F)[C:12]=3[F:14])[C:7](=[O:18])[C:6]([C:19]([OH:21])=[O:20])=[CH:5]2)[CH2:3][CH2:2]1.Br.Br.[C:24]12[CH2:31][NH:30][CH2:29][C:28]=1[CH2:27][NH:26][CH2:25]2.N12CCCN=C1CCCCC2>C(#N)C>[CH:1]1([N:4]2[C:13]3[C:8](=[C:9]([F:17])[C:10]([F:16])=[C:11]([N:26]4[CH2:27][C:28]5[CH2:29][NH:30][CH2:31][C:24]=5[CH2:25]4)[C:12]=3[F:14])[C:7](=[O:18])[C:6]([C:19]([OH:21])=[O:20])=[CH:5]2)[CH2:2][CH2:3]1"]}
{"input": "CCOC(=O)C(NC(=O)OCC1=CC=CC=C1)C(=O)OCC.CN(C)C=O.COC(=O)CBr.Cl.O=C([O-])[O-].[I-].[K+]", "output": "CCOC(=O)C(CC(=O)OC)(NC(=O)OCC1=CC=CC=C1)C(=O)OCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9]([NH:11][CH:12]([C:18]([O:20][CH2:21][CH3:22])=[O:19])[C:13]([O:15][CH2:16][CH3:17])=[O:14])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(=O)([O-])[O-].[K+].[K+].[I-].[K+].Br[CH2:32][C:33]([O:35][CH3:36])=[O:34].Cl>CN(C=O)C>[CH2:1]([O:8][C:9]([NH:11][C:12]([CH2:32][C:33]([O:35][CH3:36])=[O:34])([C:13]([O:15][CH2:16][CH3:17])=[O:14])[C:18]([O:20][CH2:21][CH3:22])=[O:19])=[O:10])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "C=CC(=O)OCC.CC(=O)[O-].CC1=CC(O)=CC=C1C(=C1CCCCC1)C1=CC=C(Br)C=C1.CC1=CC=CC=C1P(C1=CC=CC=C1C)C1=CC=CC=C1C.CCN(CC)CC.CN(C)C=O.O.[Pd+2]", "output": "CCOC(=O)/C=C/C1=CC=C(C(=C2CCCCC2)C2=CC=C(O)C=C2C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][C:5]([C:8](=[C:17]2[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]2)[C:9]2[CH:14]=[CH:13][C:12]([OH:15])=[CH:11][C:10]=2[CH3:16])=[CH:4][CH:3]=1.[C:23]([O:27][CH2:28][CH3:29])(=[O:26])[CH:24]=[CH2:25].CC1C=CC=CC=1P(C1C=CC=CC=1C)C1C=CC=CC=1C.CCN(CC)CC>CN(C=O)C.CC([O-])=O.CC([O-])=O.[Pd+2].O>[C:17]1(=[C:8]([C:9]2[CH:14]=[CH:13][C:12]([OH:15])=[CH:11][C:10]=2[CH3:16])[C:5]2[CH:6]=[CH:7][C:2](/[CH:25]=[CH:24]/[C:23]([O:27][CH2:28][CH3:29])=[O:26])=[CH:3][CH:4]=2)[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]1"]}
{"input": "C1COCCO1.CC(=O)[O-].CC1=C(C)C(P(C2=CC=CC=C2)C2=CC=CC=C2)=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C2=C1OC1=CC=CC=C1C2.CC1=CC=C(N)C=C1C.CCOCC.COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C2=CC=CC=C2C(=O)N1C.O=C([O-])[O-].[Cs+].[Pd+2]", "output": "COC(=O)C1=C(NC2=CC=C(C)C(C)=C2)C2=CC=CC=C2C(=O)N1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[C:11]([C:12]([O:14][CH3:15])=[O:13])=[C:10](OS(C(F)(F)F)(=O)=O)[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3]1=[O:24].[CH3:25][C:26]1[CH:27]=[C:28]([NH2:33])[CH:29]=[CH:30][C:31]=1[CH3:32].C(=O)([O-])[O-].[Cs+].[Cs+].CC1C2OC3C(=CC=CC=3)CC=2C(P(C2C=CC=CC=2)C2C=CC=CC=2)=C(P(C2C=CC=CC=2)C2C=CC=CC=2)C=1C>O1CCOCC1.C(OCC)C.CC([O-])=O.CC([O-])=O.[Pd+2]>[CH3:25][C:26]1[CH:27]=[C:28]([NH:33][C:10]2[C:9]3[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=3)[C:3](=[O:24])[N:2]([CH3:1])[C:11]=2[C:12]([O:14][CH3:15])=[O:13])[CH:29]=[CH:30][C:31]=1[CH3:32]"]}
{"input": "CC(=O)C1=CC=C(O)C(C)=C1.CCOC(=O)COC1=CC=C(C=O)C=C1.CO.Cl.O.[K+].[OH-]", "output": "CC1=CC(C(=O)/C=C/C2=CC=C(OCC(=O)O)C=C2)=CC=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([C:3]1[CH:15]=[CH:14][C:6]([O:7][CH2:8][C:9]([O:11]CC)=[O:10])=[CH:5][CH:4]=1)=O.[OH:16][C:17]1[CH:22]=[CH:21][C:20]([C:23](=[O:25])[CH3:24])=[CH:19][C:18]=1[CH3:26].[OH-].[K+].Cl>CO.O>[OH:16][C:17]1[CH:22]=[CH:21][C:20]([C:23](=[O:25])/[CH:24]=[CH:1]/[C:3]2[CH:4]=[CH:5][C:6]([O:7][CH2:8][C:9]([OH:11])=[O:10])=[CH:14][CH:15]=2)=[CH:19][C:18]=1[CH3:26]"]}
{"input": "CC(C)(C)OC(=O)N1CCC2=CC=C(O)C=C2CC1.COC(=O)C1=CC=C(Br)C(C)=C1", "output": "COC(=O)C1=CC=C(OC2=CC=C3CCN(C(=O)OC(C)(C)C)CCC3=C2)C(C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([N:8]1[CH2:14][CH2:13][C:12]2[CH:15]=[C:16]([OH:19])[CH:17]=[CH:18][C:11]=2[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].Br[C:21]1[CH:30]=[CH:29][C:24]([C:25]([O:27][CH3:28])=[O:26])=[CH:23][C:22]=1[CH3:31]>>[CH3:31][C:22]1[CH:23]=[C:24]([C:25]([O:27][CH3:28])=[O:26])[CH:29]=[CH:30][C:21]=1[O:19][C:16]1[CH:17]=[CH:18][C:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:1]([CH3:4])([CH3:2])[CH3:3])=[O:7])[CH2:14][CH2:13][C:12]=2[CH:15]=1"]}
{"input": "CCOC(C)=O.CN1CCCC1=O.CO.C[C@@H](C1=CC=CC=C1)N1C(O)=NC2=NC=C(Br)N=C21.[H-].[Na+]", "output": "COC1=CN=C2N=C(O)N([C@@H](C)C3=CC=CC=C3)C2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CO.CN1[C:8](=[O:9])CCC1.[H-].[Na+].Br[C:13]1[N:18]=[C:17]2[N:19]([C@H:23]([C:25]3[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=3)[CH3:24])[C:20]([OH:22])=[N:21][C:16]2=[N:15][CH:14]=1>CCOC(C)=O>[CH3:8][O:9][C:13]1[N:18]=[C:17]2[N:19]([C@H:23]([C:25]3[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=3)[CH3:24])[C:20]([OH:22])=[N:21][C:16]2=[N:15][CH:14]=1"]}
{"input": "BrC1=CC=CC=N1.C1CCOC1.CC1=CC(Cl)=C(OCCOC2=CC=C(/C=C(\\C#N)C(=O)N(CC3=CC=CC(C)=C3C)C3CC3)C=C2)C(Cl)=C1.CCCCSCCCC.CCOCC.[Li]CCCC", "output": "CC1=CC(Cl)=C(OCCOC2=CC=C(C(CC3=CC=CC=N3)C(C#N)C(=O)N(CC3=CC=CC(C)=C3C)C3CC3)C=C2)C(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][N:3]=1.[CH2:8]([Li])CCC.C(SCCCC)CCC.[C:22](/[C:24](=[CH:40]\\[C:41]1[CH:46]=[CH:45][C:44]([O:47][CH2:48][CH2:49][O:50][C:51]2[C:56]([Cl:57])=[CH:55][C:54]([CH3:58])=[CH:53][C:52]=2[Cl:59])=[CH:43][CH:42]=1)/[C:25]([N:27]([CH:37]1[CH2:39][CH2:38]1)[CH2:28][C:29]1[CH:34]=[CH:33][CH:32]=[C:31]([CH3:35])[C:30]=1[CH3:36])=[O:26])#[N:23]>C1COCC1.CCOCC>[C:22]([CH:24]([CH:40]([C:41]1[CH:46]=[CH:45][C:44]([O:47][CH2:48][CH2:49][O:50][C:51]2[C:52]([Cl:59])=[CH:53][C:54]([CH3:58])=[CH:55][C:56]=2[Cl:57])=[CH:43][CH:42]=1)[CH2:8][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][N:3]=1)[C:25]([N:27]([CH:37]1[CH2:38][CH2:39]1)[CH2:28][C:29]1[CH:34]=[CH:33][CH:32]=[C:31]([CH3:35])[C:30]=1[CH3:36])=[O:26])#[N:23]"]}
{"input": "COC(=O)C1=CC=C2C=C(N)C=CC2=C1.O=C(O)C1=CC=C(C2=CC=CC=C2)O1", "output": "COC(=O)C1=CC=C2C=C(NC(=O)C3=CC=C(C4=CC=CC=C4)O3)C=CC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]2[O:11][C:10]([C:12]([OH:14])=O)=[CH:9][CH:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH3:15][O:16][C:17]([C:19]1[CH:28]=[CH:27][C:26]2[C:21](=[CH:22][CH:23]=[C:24]([NH2:29])[CH:25]=2)[CH:20]=1)=[O:18]>>[CH3:15][O:16][C:17]([C:19]1[CH:28]=[CH:27][C:26]2[C:21](=[CH:22][CH:23]=[C:24]([NH:29][C:12]([C:10]3[O:11][C:7]([C:1]4[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=4)=[CH:8][CH:9]=3)=[O:14])[CH:25]=2)[CH:20]=1)=[O:18]"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC1=NC(C#CC2=CN=C(Cl)N=C2)=CS1.[Br-].[Zn+]C1CCCCC1", "output": "CC1=NC(C#CC2=CN=C(C3CCCCC3)N=C2)=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]=[CH:6][C:5]([C:8]#[C:9][C:10]2[N:11]=[C:12]([CH3:15])[S:13][CH:14]=2)=[CH:4][N:3]=1.[Br-].[CH:17]1([Zn+])[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]1.C1COCC1>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[CH:17]1([C:2]2[N:7]=[CH:6][C:5]([C:8]#[C:9][C:10]3[N:11]=[C:12]([CH3:15])[S:13][CH:14]=3)=[CH:4][N:3]=2)[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]1"]}
{"input": "CC#N.CN1C(NC[C@@H](N)CC2=CC=CC=C2)=NC(C2=CC=NC=C2)=C(N2CC3=CC=CC=C3C2=O)C1=O.O", "output": "CN1C(NC[C@@H](N)CC2CCCCC2)=NC(C2=CC=NC=C2)=C(N2CC3=CC=CC=C3C2=O)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C@@H:2]([CH2:29][C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1)[CH2:3][NH:4][C:5]1[N:6]([CH3:28])[C:7](=[O:27])[C:8]([N:17]2[CH2:25][C:24]3[C:19](=[CH:20][CH:21]=[CH:22][CH:23]=3)[C:18]2=[O:26])=[C:9]([C:11]2[CH:16]=[CH:15][N:14]=[CH:13][CH:12]=2)[N:10]=1.[2H]C([2H])([2H])C#N.[2H]O[2H]>>[NH2:1][C@@H:2]([CH2:29][CH:30]1[CH2:35][CH2:34][CH2:33][CH2:32][CH2:31]1)[CH2:3][NH:4][C:5]1[N:6]([CH3:28])[C:7](=[O:27])[C:8]([N:17]2[CH2:25][C:24]3[C:19](=[CH:20][CH:21]=[CH:22][CH:23]=3)[C:18]2=[O:26])=[C:9]([C:11]2[CH:16]=[CH:15][N:14]=[CH:13][CH:12]=2)[N:10]=1"]}
{"input": "C1CCOC1.CC(=O)C1=CC=CC(C2=CC=CC(C3=CC=CC=C3)=C2OCC2=CC=CC=C2)=C1.COC1=CC=CC=C1[Mg]Br.[Cl-].[NH4+]", "output": "COC1=CC=CC=C1C(C)(O)C1=CC=CC(C2=CC=CC(C3=CC=CC=C3)=C2OCC2=CC=CC=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9]1[C:14]([C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)=[CH:13][CH:12]=[CH:11][C:10]=1[C:21]1[CH:26]=[CH:25][CH:24]=[C:23]([C:27](=[O:29])[CH3:28])[CH:22]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:30][O:31][C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][C:33]=1[Mg]Br.[Cl-].[NH4+]>O1CCCC1>[CH2:1]([O:8][C:9]1[C:14]([C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)=[CH:13][CH:12]=[CH:11][C:10]=1[C:21]1[CH:26]=[CH:25][CH:24]=[C:23]([C:27]([C:33]2[CH:34]=[CH:35][CH:36]=[CH:37][C:32]=2[O:31][CH3:30])([OH:29])[CH3:28])[CH:22]=1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "C1=CC=NC=C1.CC(=O)OC(C)=O.CCCCCC.CCOC(C)=O.CO.COC1CN(C2=CC=C(N3C[C@H](CN=[N+]=[N-])OC3=O)C=C2F)C1.ClC(Cl)Cl.ClCCl.[H][H].[Pd]", "output": "COC1CN(C2=CC=C(N3C[C@H](CNC(C)=O)OC3=O)C=C2F)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([N:14]2[CH2:18][C@H:17]([CH2:19][N:20]=[N+]=[N-])[O:16][C:15]2=[O:23])[CH:5]=[CH:6][C:7]=1[N:8]1[CH2:11][CH:10]([O:12][CH3:13])[CH2:9]1.[H][H].N1C=CC=CC=1.[C:32](OC(=O)C)(=[O:34])[CH3:33]>[Pd].C(OCC)(=O)C.CCCCCC.CO.C(Cl)(Cl)Cl.CO.ClCCl>[F:1][C:2]1[CH:3]=[C:4]([N:14]2[CH2:18][C@H:17]([CH2:19][NH:20][C:32](=[O:34])[CH3:33])[O:16][C:15]2=[O:23])[CH:5]=[CH:6][C:7]=1[N:8]1[CH2:11][CH:10]([O:12][CH3:13])[CH2:9]1"]}
{"input": "CC1=CC(NC2=NC=CC(C(F)F)=N2)=CC(C2=CN(CC(O)CO[Si](C)(C)C(C)(C)C)N=C2)=C1.CCN(CC)CC.CS(C)=O.ClCCl.O.O=C(Cl)C(=O)Cl", "output": "CC1=CC(NC2=NC=CC(C(F)F)=N2)=CC(C2=CN(CC(=O)CO[Si](C)(C)C(C)(C)C)N=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(Cl)(=O)C(Cl)=O.CS(C)=O.[Si:11]([O:18][CH2:19][CH:20]([OH:44])[CH2:21][N:22]1[CH:26]=[C:25]([C:27]2[CH:32]=[C:31]([CH3:33])[CH:30]=[C:29]([NH:34][C:35]3[N:40]=[C:39]([CH:41]([F:43])[F:42])[CH:38]=[CH:37][N:36]=3)[CH:28]=2)[CH:24]=[N:23]1)([C:14]([CH3:17])([CH3:16])[CH3:15])([CH3:13])[CH3:12].C(N(CC)CC)C>C(Cl)Cl.O>[Si:11]([O:18][CH2:19][C:20](=[O:44])[CH2:21][N:22]1[CH:26]=[C:25]([C:27]2[CH:32]=[C:31]([CH3:33])[CH:30]=[C:29]([NH:34][C:35]3[N:40]=[C:39]([CH:41]([F:42])[F:43])[CH:38]=[CH:37][N:36]=3)[CH:28]=2)[CH:24]=[N:23]1)([C:14]([CH3:15])([CH3:16])[CH3:17])([CH3:13])[CH3:12]"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C.COCCOC.O=C([O-])[O-].OB(O)C1=CC=C(O)C=C1.[Na+]", "output": "COC(=O)C1=C(C2=CC=C(O)C=C2)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O-])([O-])=O.[Na+].[Na+].[CH3:7][O:8][C:9]([C:11]1[C@@H:12]2[N:26]([C:27]([O:29][C:30]([CH3:33])([CH3:32])[CH3:31])=[O:28])[C@H:15]([CH2:16][C:17]=1OS(C(F)(F)F)(=O)=O)[CH2:14][CH2:13]2)=[O:10].[OH:34][C:35]1[CH:40]=[CH:39][C:38](B(O)O)=[CH:37][CH:36]=1>COCCOC.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[CH3:7][O:8][C:9]([C:11]1[C@@H:12]2[N:26]([C:27]([O:29][C:30]([CH3:33])([CH3:32])[CH3:31])=[O:28])[C@H:15]([CH2:16][C:17]=1[C:38]1[CH:39]=[CH:40][C:35]([OH:34])=[CH:36][CH:37]=1)[CH2:14][CH2:13]2)=[O:10]", "[CH3:1][O:2][C:3]([C:5]1[C@@H:6]2[N:20]([C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])[C@H:9]([CH2:10][C:11]=1OS(C(F)(F)F)(=O)=O)[CH2:8][CH2:7]2)=[O:4].[OH:28][C:29]1[CH:34]=[CH:33][C:32](B(O)O)=[CH:31][CH:30]=1.C([O-])([O-])=O.[Na+].[Na+]>COCCOC.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[CH3:1][O:2][C:3]([C:5]1[C@@H:6]2[N:20]([C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])[C@H:9]([CH2:10][C:11]=1[C:32]1[CH:33]=[CH:34][C:29]([OH:28])=[CH:30][CH:31]=1)[CH2:8][CH2:7]2)=[O:4]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=C3C=CC=CC3=C2C2=C3C=CC=CC3=CC=C2P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(C)(C)[O-].CC1=CC=CC=C1.CCCN1CCC(NCC2=CC=CC=C2)CC1.CCN(CC)C(=O)C1=CC=C(Br)C=C1.ClCCl.O.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.[Na+].[Pd]", "output": "CCCN1CCC(N(CC2=CC=CC=C2)C2=CC=C(C(=O)N(CC)CC)C=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH:8][CH:9]1[CH2:14][CH2:13][N:12]([CH2:15][CH2:16][CH3:17])[CH2:11][CH2:10]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH2:18]([N:20]([CH2:30][CH3:31])[C:21](=[O:29])[C:22]1[CH:27]=[CH:26][C:25](Br)=[CH:24][CH:23]=1)[CH3:19].CC(C)([O-])C.[Na+].ClCCl>C1(C)C=CC=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd].C1C=CC(P(C2C=CC3C(=CC=CC=3)C=2C2C3C(=CC=CC=3)C=CC=2P(C2C=CC=CC=2)C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.O>[CH2:30]([N:20]([CH2:18][CH3:19])[C:21](=[O:29])[C:22]1[CH:27]=[CH:26][C:25]([N:8]([CH2:1][C:2]2[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=2)[CH:9]2[CH2:14][CH2:13][N:12]([CH2:15][CH2:16][CH3:17])[CH2:11][CH2:10]2)=[CH:24][CH:23]=1)[CH3:31]"]}
{"input": "CCNC(C)(C)C.O=C(O)C1=CC(OCC(F)(F)F)=C(C2CC2)C=N1", "output": "CCN(C(=O)C1=CC(OCC(F)(F)F)=C(C2CC2)C=N1)C(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([C:4]2[C:5]([O:13][CH2:14][C:15]([F:18])([F:17])[F:16])=[CH:6][C:7]([C:10]([OH:12])=O)=[N:8][CH:9]=2)[CH2:3][CH2:2]1.[CH2:19]([NH:21][C:22]([CH3:25])([CH3:24])[CH3:23])[CH3:20]>>[C:22]([N:21]([CH2:19][CH3:20])[C:10]([C:7]1[CH:6]=[C:5]([O:13][CH2:14][C:15]([F:18])([F:17])[F:16])[C:4]([CH:1]2[CH2:2][CH2:3]2)=[CH:9][N:8]=1)=[O:12])([CH3:25])([CH3:24])[CH3:23]"]}
{"input": "CC(=O)[O-].CO.Cl.NO.O.O=C1C2=CC=CC=C2C2=C1C(C1=CC=CC=C1)=NN2.[Na+]", "output": "ON=C1C2=CC=CC=C2C2=C1C(C1=CC=CC=C1)=NN2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]2[C:8]3[C:18](=O)[C:17]4[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=4)[C:9]=3[NH:10][N:11]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.Cl.[NH2:21][OH:22].C([O-])(=O)C.[Na+]>O.CO>[C:1]1([C:7]2[C:8]3[C:18](=[N:21][OH:22])[C:17]4[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=4)[C:9]=3[NH:10][N:11]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1"]}
{"input": "COCCNCCOC.O=C(O)C1CCC2=C(C1)SC1=NC=NC(Cl)=C21", "output": "COCCN(CCOC)C(=O)C1CCC2=C(C1)SC1=NC=NC(Cl)=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:3]2[C:10]3[CH2:11][CH2:12][CH:13]([C:15]([OH:17])=O)[CH2:14][C:9]=3[S:8][C:4]=2[N:5]=[CH:6][N:7]=1.[CH3:18][O:19][CH2:20][CH2:21][NH:22][CH2:23][CH2:24][O:25][CH3:26]>>[Cl:1][C:2]1[C:3]2[C:10]3[CH2:11][CH2:12][CH:13]([C:15]([N:22]([CH2:23][CH2:24][O:25][CH3:26])[CH2:21][CH2:20][O:19][CH3:18])=[O:17])[CH2:14][C:9]=3[S:8][C:4]=2[N:5]=[CH:6][N:7]=1"]}
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{"input": "CNC.COC(=O)C1=CC(N)=CS1.Cl.O.O=C([O-])[O-].O=N[O-].[K+].[Na+]", "output": "COC(=O)C1=CC(N=NN(C)C)=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:3]=[C:4]([C:7]([O:9][CH3:10])=[O:8])[S:5][CH:6]=1.Cl.[N:12]([O-])=O.[Na+].C([O-])([O-])=O.[K+].[K+].[CH3:22][NH:23][CH3:24]>O>[CH3:22][N:23]([N:12]=[N:1][C:2]1[CH:3]=[C:4]([C:7]([O:9][CH3:10])=[O:8])[S:5][CH:6]=1)[CH3:24]"]}
{"input": "C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(=C(Br)C=O)CC[C@@H]12.[Li]C(Cl)=COCC", "output": "C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(=C(Cl)C=O)CC[C@@H]12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]([Li])=[CH:3][O:4]CC.BrC(=[C:12]1[C@:29]2([CH3:30])[C@H:15]([C@H:16]3[C:26](=[CH:27][CH2:28]2)[C@:24]2([CH3:25])[C:19](=[CH:20][C:21](=[O:31])[CH2:22][CH2:23]2)[CH2:18][CH2:17]3)[CH2:14][CH2:13]1)C=O>>[Cl:1][C:2](=[C:12]1[C@:29]2([CH3:30])[C@H:15]([C@H:16]3[C:26](=[CH:27][CH2:28]2)[C@:24]2([CH3:25])[C:19](=[CH:20][C:21](=[O:31])[CH:22]=[CH:23]2)[CH2:18][CH2:17]3)[CH2:14][CH2:13]1)[CH:3]=[O:4]"]}
{"input": "C=CC=C.C=CCN.CC(C)=O.CC=CN=C(C)C", "output": "CC1C=NC(C)(C)CC=CCCC=CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1](=[N:4][CH:5]=[CH:6][CH3:7])([CH3:3])[CH3:2].[CH2:8](N)[CH:9]=[CH2:10].[CH2:12]=[CH:13][CH:14]=[CH2:15].[CH3:16]C(C)=O>>[CH3:7][CH:6]1[CH2:15][CH:14]=[CH:13][CH2:12][CH2:8][CH:9]=[CH:10][CH2:2][C:1]([CH3:16])([CH3:3])[N:4]=[CH:5]1"]}
{"input": "BrC1(Br)C2CCCCCC21.C=CCCO.CC1=CC=CC=C1.CCOC(C)=O.[AlH3]", "output": "C=CCCOC1CCCCCC=C1Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1([Br:10])[CH:9]2[CH:3]1[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]2.[CH2:11]([OH:15])[CH2:12][CH:13]=[CH2:14].CCOC(C)=O>C1(C)C=CC=CC=1.[Al]>[Br:10][C:2]1=[CH:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]1[O:15][CH2:11][CH2:12][CH:13]=[CH2:14]"]}
{"input": "C1=CC=C2C(=C1)C(C1CCNCC1)=CN2CCCOC1=CC=C2OCOC2=C1.COC(=O)C1=CC=CC=C1OCCCl", "output": "O=C(O)C1=CC=CC=C1OCCN1CCC(C2=CN(CCCOC3=CC=C4OCOC4=C3)C3=CC=CC=C23)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([O:10][CH2:11][CH2:12][CH2:13][N:14]3[C:22]4[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=4)[C:16]([CH:23]4[CH2:28][CH2:27][NH:26][CH2:25][CH2:24]4)=[CH:15]3)=[CH:9][C:4]=2[O:3][CH2:2]1.C[O:30][C:31](=[O:42])[C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][C:33]=1[O:38][CH2:39][CH2:40]Cl>>[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([O:10][CH2:11][CH2:12][CH2:13][N:14]3[C:22]4[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=4)[C:16]([CH:23]4[CH2:28][CH2:27][N:26]([CH2:40][CH2:39][O:38][C:33]5[CH:34]=[CH:35][CH:36]=[CH:37][C:32]=5[C:31]([OH:42])=[O:30])[CH2:25][CH2:24]4)=[CH:15]3)=[CH:9][C:4]=2[O:3][CH2:2]1"]}
{"input": "CCOC(C)=O.COP(=O)(C[C@@H]1O[C@@H](C(F)(F)F)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C)OC.O.O=C(O)C(F)(F)F", "output": "COP(=O)(C[C@@H]1O[C@@H](C(F)(F)F)[C@@H](O)[C@@H](O)[C@@H]1O)OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si]([O:8][C@@H:9]1[C@H:14]([CH2:15][P:16](=[O:21])([O:19][CH3:20])[O:17][CH3:18])[O:13][C@@H:12]([C:22]([F:25])([F:24])[F:23])[C@H:11]2[O:26]C(C)(C)[O:28][C@@H:10]12)(C(C)(C)C)(C)C.C(O)(C(F)(F)F)=O.O>CCOC(C)=O>[OH:8][C@H:9]1[C@H:10]([OH:28])[C@H:11]([OH:26])[C@H:12]([C:22]([F:24])([F:23])[F:25])[O:13][C@H:14]1[CH2:15][P:16](=[O:21])([O:17][CH3:18])[O:19][CH3:20]"]}
{"input": "C1CCOC1.CC(C#N)N1C=NC=N1.CC(C)NC(C)C.O=CC1=CC=C(Cl)C=C1Cl.[Cl-].[Li]CCCC.[NH4+]", "output": "CC(C#N)(C(O)C1=CC=C(Cl)C=C1Cl)N1C=NC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(NC(C)C)(C)C.C([Li])CCC.[C:13]([CH:15]([N:17]1[CH:21]=[N:20][CH:19]=[N:18]1)[CH3:16])#[N:14].[Cl:22][C:23]1[CH:30]=[C:29]([Cl:31])[CH:28]=[CH:27][C:24]=1[CH:25]=[O:26].[Cl-].[NH4+]>O1CCCC1>[C:13]([C:15]([CH3:16])([N:17]1[CH:21]=[N:20][CH:19]=[N:18]1)[CH:25]([OH:26])[C:24]1[CH:27]=[CH:28][C:29]([Cl:31])=[CH:30][C:23]=1[Cl:22])#[N:14]"]}
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{"input": "CN(C)C=O.COC(OC)N(C)C.NC1=NC(=O)N([C@H]2C[C@H](F)[C@@H](CO)O2)C=C1", "output": "CN(C)C=NC1=NC(=O)N([C@H]2C[C@H](F)[C@@H](CO)O2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C@@H:2]1[C@@H:6]([CH2:7][OH:8])[O:5][C@@H:4]([N:9]2[CH:16]=[CH:15][C:13]([NH2:14])=[N:12][C:10]2=[O:11])[CH2:3]1.CO[CH:19](OC)[N:20]([CH3:22])[CH3:21]>CN(C=O)C>[CH3:19][N:20]([CH:22]=[N:14][C:13]1[CH:15]=[CH:16][N:9]([C@@H:4]2[O:5][C@H:6]([CH2:7][OH:8])[C@@H:2]([F:1])[CH2:3]2)[C:10](=[O:11])[N:12]=1)[CH3:21]"]}
{"input": "CC1=CC=CC=C1.CCCC[N+](CCCC)(CCCC)CCCC.Cl[Pd](Cl)([PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O.O=C1C=CC(=CBr)O1.OB(O)C1=CC=C(C(F)(F)F)C=C1.[Cl-].[Cs+].[F-].[I-].[Na+]", "output": "O=C1C=C/C(=C/C2=CC=C(C(F)(F)F)C=C2)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH:2]=[C:3]1[O:7][C:6](=[O:8])[CH:5]=[CH:4]1.[F:9][C:10]([F:21])([F:20])[C:11]1[CH:16]=[CH:15][C:14](B(O)O)=[CH:13][CH:12]=1.[F-].[Cs+]>[I-].C([N+](CCCC)(CCCC)CCCC)CCC.C1(C)C=CC=CC=1.O.[Cl-].[Na+].O.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>[F:9][C:10]([F:21])([F:20])[C:11]1[CH:16]=[CH:15][C:14](/[CH:2]=[C:3]2/[CH:4]=[CH:5][C:6](=[O:8])[O:7]/2)=[CH:13][CH:12]=1"]}
{"input": "CC(=O)[O-].CO.COC(=O)C(=O)CC(=O)/C=C/C1=CC=C(Cl)C=C1.[NH4+]", "output": "COC(=O)/C(N)=C/C(=O)/C=C/C1=CC=C(Cl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:18])[C:4](=O)[CH2:5][C:6](=[O:16])/[CH:7]=[CH:8]/[C:9]1[CH:14]=[CH:13][C:12]([Cl:15])=[CH:11][CH:10]=1.C([O-])(=O)C.[NH4+:23]>CO>[CH3:1][O:2][C:3](=[O:18])/[C:4](/[NH2:23])=[CH:5]/[C:6](=[O:16])/[CH:7]=[CH:8]/[C:9]1[CH:14]=[CH:13][C:12]([Cl:15])=[CH:11][CH:10]=1"]}
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{"input": "CN(C)C=O.CN1CCN=C1C1=CC=C(NC(=O)C(NC(=O)NC2=CC=C(Cl)C=C2)C2=CC=CC=C2Br)C=C1.ClCCCl.NC1=CCC(=NN2CCCC2)C=C1.O", "output": "O=C(NC1=CC=C(Cl)C=C1)NC(C(=O)NC1=CCC(=NN2CCCC2)C=C1)C1=CC=CC=C1Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CN1CCN=C1C1[CH:12]=[CH:11][C:10]([NH:13][C:14](=[O:34])[CH:15]([C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=2[Br:33])[NH:16][C:17]([NH:19][C:20]2[CH:25]=[CH:24][C:23]([Cl:26])=[CH:22][CH:21]=2)=[O:18])=[CH:9]C=1.[N:35]1([N:40]=[C:41]2C=CC(N)=C[CH2:42]2)[CH2:39][CH2:38][CH2:37][CH2:36]1.C(Cl)CCl>CN(C=O)C.O>[N:35]1([N:40]=[C:41]2[CH:12]=[CH:11][C:10]([NH:13][C:14](=[O:34])[CH:15]([C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=3[Br:33])[NH:16][C:17]([NH:19][C:20]3[CH:21]=[CH:22][C:23]([Cl:26])=[CH:24][CH:25]=3)=[O:18])=[CH:9][CH2:42]2)[CH2:39][CH2:38][CH2:37][CH2:36]1"]}
{"input": "N#CC1=CC=C2C(=C1C(F)(F)F)C=C(C1CC1)N2CC(=N)NO.O=C(O)C1=CC(C(F)(F)F)=CC=N1", "output": "N#CC1=CC=C2C(=C1C(F)(F)F)C=C(C1CC1)N2CC1=NOC(C2=CC(C(F)(F)F)=CC=N2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[C:4]([C:20]([F:23])([F:22])[F:21])=[C:5]2[C:9](=[CH:10][CH:11]=1)[N:8]([CH2:12][C:13](=[NH:16])[NH:14][OH:15])[C:7]([CH:17]1[CH2:19][CH2:18]1)=[CH:6]2)#[N:2].[F:24][C:25]([F:36])([F:35])[C:26]1[CH:31]=[CH:30][N:29]=[C:28]([C:32](O)=O)[CH:27]=1>>[CH:17]1([C:7]2[N:8]([CH2:12][C:13]3[N:16]=[C:32]([C:28]4[CH:27]=[C:26]([C:25]([F:35])([F:24])[F:36])[CH:31]=[CH:30][N:29]=4)[O:15][N:14]=3)[C:9]3[C:5]([CH:6]=2)=[C:4]([C:20]([F:22])([F:23])[F:21])[C:3]([C:1]#[N:2])=[CH:11][CH:10]=3)[CH2:19][CH2:18]1"]}
{"input": "CC1=CC=CC=C1.CCO.CCOC(=O)CC(=O)OCC.ClC(Cl)(Cl)Cl.O=C(Cl)C1=C(F)C=C(F)C(C(F)(F)F)=C1F.O=S(=O)(O)O.[MgH2]", "output": "CCOC(=O)C(C(=O)OCC)C(=O)C1=C(F)C=C(F)C(C(F)(F)F)=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Mg].[C:2]([O:10][CH2:11][CH3:12])(=[O:9])[CH2:3][C:4]([O:6][CH2:7][CH3:8])=[O:5].[F:13][C:14]1[C:22]([C:23]([F:26])([F:25])[F:24])=[C:21]([F:27])[CH:20]=[C:19]([F:28])[C:15]=1[C:16](Cl)=[O:17].S(=O)(=O)(O)O>C(Cl)(Cl)(Cl)Cl.C(O)C.C1(C)C=CC=CC=1>[F:13][C:14]1[C:22]([C:23]([F:24])([F:26])[F:25])=[C:21]([F:27])[CH:20]=[C:19]([F:28])[C:15]=1[C:16]([CH:3]([C:4]([O:6][CH2:7][CH3:8])=[O:5])[C:2]([O:10][CH2:11][CH3:12])=[O:9])=[O:17]"]}
{"input": "CC(=O)N(C)C.CCOC(C)=O.N#CC1=CC=C(CN2C=NC=N2)C=C1C1=CC=C(O)C=C1.NS(=O)(=O)Cl", "output": "N#CC1=CC=C(CN2C=NC=N2)C=C1C1=CC=C(OS(N)(=O)=O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][S:2](Cl)(=[O:4])=[O:3].CC(N(C)C)=O.[N:12]1([CH2:17][C:18]2[CH:23]=[C:22]([C:24]3[CH:29]=[CH:28][C:27]([OH:30])=[CH:26][CH:25]=3)[C:21]([C:31]#[N:32])=[CH:20][CH:19]=2)[CH:16]=[N:15][CH:14]=[N:13]1>CCOC(C)=O>[S:2](=[O:4])(=[O:3])([O:30][C:27]1[CH:28]=[CH:29][C:24]([C:22]2[CH:23]=[C:18]([CH2:17][N:12]3[CH:16]=[N:15][CH:14]=[N:13]3)[CH:19]=[CH:20][C:21]=2[C:31]#[N:32])=[CH:25][CH:26]=1)[NH2:1]"]}
{"input": "CC#N.CC(C)C1=C(S(=O)(=O)Cl)N2C=CC(Br)=CC2=N1.CCN(CC)CC.Cl.FC1(F)CNC1.O=C([O-])O.[Na+]", "output": "CC(C)C1=C(S(=O)(=O)N2CC(F)(F)C2)N2C=CC(Br)=CC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[CH:6][N:5]2[C:8]([S:14](Cl)(=[O:16])=[O:15])=[C:9]([CH:11]([CH3:13])[CH3:12])[N:10]=[C:4]2[CH:3]=1.Cl.[F:19][C:20]1([F:24])[CH2:23][NH:22][CH2:21]1.C(N(CC)CC)C.C(=O)([O-])O.[Na+]>C(#N)C>[Br:1][C:2]1[CH:7]=[CH:6][N:5]2[C:8]([S:14]([N:22]3[CH2:23][C:20]([F:24])([F:19])[CH2:21]3)(=[O:16])=[O:15])=[C:9]([CH:11]([CH3:13])[CH3:12])[N:10]=[C:4]2[CH:3]=1"]}
{"input": "C1=CC=NC=C1.CN1C2=CC=CC(O)=C2C(=O)CC1CC#N.CN1C2=CC=CC(O)=C2C(=O)CC1CC=C1N=C(C2=CC=CC=C2)SC1=O.CN1C2=CC=CC(O)=C2C(=O)CC1CC=O.O=C1CN=C(C2=CC=CC=C2)S1.[Ni]", "output": "CN1C2=CC=CC(O)=C2C(=O)C2C(O)C3C(=O)C(C(N)=O)=C(O)C(NC(=S)C4=CC=CC=C4)C3CC21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[N:2]1C2[C:6](=[C:7]([OH:12])C=CC=2)[C:5](=[O:13])[CH2:4][CH:3]1CC#N.CN1C2C(=C([OH:28])C=CC=2)C(=O)CC1CC=O.C1(C2SC(=O)CN=2)C=CC=CC=1.[C:45]1([C:51]2[S:52][C:53](=[O:71])[C:54](=[CH:56][CH2:57][CH:58]3[CH2:67][C:66](=[O:68])[C:65]4[C:60](=[CH:61][CH:62]=[CH:63][C:64]=4[OH:69])[N:59]3[CH3:70])[N:55]=2)[CH:50]=[CH:49][CH:48]=[CH:47][CH:46]=1>[Ni].N1C=CC=CC=1>[C:51]([NH:55][CH:54]1[CH:56]2[CH:6]([CH:7]([OH:12])[CH:67]3[CH:58]([CH2:57]2)[N:59]([CH3:70])[C:60]2[C:65](=[C:64]([OH:69])[CH:63]=[CH:62][CH:61]=2)[C:66]3=[O:68])[C:5](=[O:13])[C:4]([C:3]([NH2:2])=[O:28])=[C:53]1[OH:71])(=[S:52])[C:45]1[CH:50]=[CH:49][CH:48]=[CH:47][CH:46]=1"]}
{"input": "C1CCOC1.CC(C)(O)CCCCC1=CC=CC(OCC2=CC=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C2)=C1.CCCC[N+](CCCC)(CCCC)CCCC.[F-]", "output": "CC(C)(O)CCCCC1=CC=CC(OCC2=CC=C(CO)C(CO)=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F-].C([N+](CCCC)(CCCC)CCCC)CCC.[Si]([O:26][CH2:27][C:28]1[CH:29]=[C:30]([CH:47]=[CH:48][C:49]=1[CH2:50][O:51][Si](C(C)(C)C)(C)C)[CH2:31][O:32][C:33]1[CH:34]=[C:35]([CH2:39][CH2:40][CH2:41][CH2:42][C:43]([CH3:46])([OH:45])[CH3:44])[CH:36]=[CH:37][CH:38]=1)(C(C)(C)C)(C)C>C1COCC1>[OH:26][CH2:27][C:28]1[CH:29]=[C:30]([CH:47]=[CH:48][C:49]=1[CH2:50][OH:51])[CH2:31][O:32][C:33]1[CH:34]=[C:35]([CH2:39][CH2:40][CH2:41][CH2:42][C:43]([CH3:46])([OH:45])[CH3:44])[CH:36]=[CH:37][CH:38]=1"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1=C(B2OC(C)(C)C(C)(C)O2)C=C(F)C2=C1CCCO2.CCOC(C)=O.COC(=O)C(OC(C)(C)C)C1=C(C)N=C2SC3=C(CCCC3)C2=C1I.COCCOC.O.O=C([O-])[O-].[K+]", "output": "COC(=O)C(OC(C)(C)C)C1=C(C)N=C2SC3=C(CCCC3)C2=C1C1=CC(F)=C2OCCCC2=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["I[C:2]1[C:7]([CH:8]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])[C:9]([O:11][CH3:12])=[O:10])=[C:6]([CH3:18])[N:5]=[C:4]2[S:19][C:20]3[CH2:25][CH2:24][CH2:23][CH2:22][C:21]=3[C:3]=12.C(=O)([O-])[O-].[K+].[K+].[F:32][C:33]1[CH:34]=[C:35](B2OC(C)(C)C(C)(C)O2)[C:36]([CH3:43])=[C:37]2[C:42]=1[O:41][CH2:40][CH2:39][CH2:38]2.C(OCC)(=O)C>COCCOC.O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[CH3:18][C:6]1[N:5]=[C:4]2[S:19][C:20]3[CH2:25][CH2:24][CH2:23][CH2:22][C:21]=3[C:3]2=[C:2]([C:35]2[C:36]([CH3:43])=[C:37]3[C:42](=[C:33]([F:32])[CH:34]=2)[O:41][CH2:40][CH2:39][CH2:38]3)[C:7]=1[CH:8]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])[C:9]([O:11][CH3:12])=[O:10]"]}
{"input": "CCN(CC)CCNC(=O)C1=C(C)NC(C=O)=C1C.O=C1CC2=CC(C3=CC=CC=C3)=CC=C2N1", "output": "CCN(CC)CCNC(=O)C1=C(C)NC(C=C2C(=O)NC3=CC=C(C4=CC=CC=C4)C=C23)=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]2[CH:8]=[C:9]3[C:13](=[CH:14][CH:15]=2)[NH:12][C:11](=[O:16])[CH2:10]3)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH2:17]([N:19]([CH2:34][CH3:35])[CH2:20][CH2:21][NH:22][C:23]([C:25]1[C:29]([CH3:30])=[C:28]([CH:31]=O)[NH:27][C:26]=1[CH3:33])=[O:24])[CH3:18]>>[CH2:34]([N:19]([CH2:17][CH3:18])[CH2:20][CH2:21][NH:22][C:23]([C:25]1[C:29]([CH3:30])=[C:28]([CH:31]=[C:10]2[C:9]3[C:13](=[CH:14][CH:15]=[C:7]([C:1]4[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=4)[CH:8]=3)[NH:12][C:11]2=[O:16])[NH:27][C:26]=1[CH3:33])=[O:24])[CH3:35]"]}
{"input": "CCCC1=NC2=CC(N(CC3=CC=CC(C(F)(F)F)=C3)S(=O)(=O)C3=CC=C(F)C=C3)=CC=C2N1CC(=O)OC(C)(C)C.O=C(O)C(F)(F)F", "output": "CCCC1=NC2=CC(N(CC3=CC=CC(C(F)(F)F)=C3)S(=O)(=O)C3=CC=C(F)C=C3)=CC=C2N1CC(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:5][C:6](=[O:42])[CH2:7][N:8]1[C:12]2[CH:13]=[CH:14][C:15]([N:17]([S:29]([C:32]3[CH:37]=[CH:36][C:35]([F:38])=[CH:34][CH:33]=3)(=[O:31])=[O:30])[CH2:18][C:19]3[CH:24]=[CH:23][CH:22]=[C:21]([C:25]([F:28])([F:27])[F:26])[CH:20]=3)=[CH:16][C:11]=2[N:10]=[C:9]1[CH2:39][CH2:40][CH3:41])(C)(C)C.C(O)(C(F)(F)F)=O>>[F:38][C:35]1[CH:36]=[CH:37][C:32]([S:29]([N:17]([CH2:18][C:19]2[CH:24]=[CH:23][CH:22]=[C:21]([C:25]([F:26])([F:27])[F:28])[CH:20]=2)[C:15]2[CH:14]=[CH:13][C:12]3[N:8]([CH2:7][C:6]([OH:42])=[O:5])[C:9]([CH2:39][CH2:40][CH3:41])=[N:10][C:11]=3[CH:16]=2)(=[O:31])=[O:30])=[CH:33][CH:34]=1"]}
{"input": "CC(=O)O.CCCCC1=CC=C(C2=CC=C3C4=C(NC3=C2F)C2=CC=C(N)C=C2C4)C=C1.CCOC(C)=O.CCOC(OCC)OCC.[N-]=[N+]=[N-].[Na+]", "output": "CCCCC1=CC=C(C2=CC=C3C4=C(NC3=C2F)C2=CC=C(N3C=NN=N3)C=C2C4)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:5]1[CH:10]=[CH:9][C:8]([C:11]2[CH:12]=[CH:13][C:14]3[C:15]4[CH2:27][C:26]5[C:21](=[CH:22][CH:23]=[C:24]([NH2:28])[CH:25]=5)[C:16]=4[NH:17][C:18]=3[C:19]=2[F:20])=[CH:7][CH:6]=1)[CH2:2][CH2:3][CH3:4].[CH:29](OCC)(OCC)OCC.[N-:39]=[N+:40]=[N-:41].[Na+]>CC(O)=O.CCOC(C)=O>[CH2:1]([C:5]1[CH:6]=[CH:7][C:8]([C:11]2[CH:12]=[CH:13][C:14]3[C:15]4[CH2:27][C:26]5[C:21](=[CH:22][CH:23]=[C:24]([N:28]6[CH:29]=[N:41][N:40]=[N:39]6)[CH:25]=5)[C:16]=4[NH:17][C:18]=3[C:19]=2[F:20])=[CH:9][CH:10]=1)[CH2:2][CH2:3][CH3:4]"]}
{"input": "BrB(Br)Br.COCCN1C=C2C(=N1)C(N)=NC1=CC=CC=C12", "output": "NC1=NC2=CC=CC=C2C2=CN(CCO)N=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][CH2:3][CH2:4][N:5]1[CH:17]=[C:16]2[C:7]([C:8]([NH2:18])=[N:9][C:10]3[CH:11]=[CH:12][CH:13]=[CH:14][C:15]=32)=[N:6]1.B(Br)(Br)Br>>[NH2:18][C:8]1[C:7]2=[N:6][N:5]([CH2:4][CH2:3][OH:2])[CH:17]=[C:16]2[C:15]2[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=2[N:9]=1"]}
{"input": "C1CCOC1.CC1=C(Cl)C(C[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=C(Cl)S1.CCOC(=O)C=C(C)C=CC=C(C)C=O.[Cl-]", "output": "CCOC(=O)C=C(C)/C=C/C=C(C)C=CC1=C(Cl)SC(C)=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl-].[Cl:2][C:3]1[S:7][C:6]([CH3:8])=[C:5]([Cl:9])[C:4]=1[CH2:10][P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.[CH:30]([C:32]([CH3:44])=[CH:33][CH:34]=[CH:35][C:36]([CH3:43])=[CH:37][C:38]([O:40][CH2:41][CH3:42])=[O:39])=O>C1OCCC1>[CH2:41]([O:40][C:38](=[O:39])[CH:37]=[C:36]([CH3:43])/[CH:35]=[CH:34]/[CH:33]=[C:32]([CH3:44])[CH:30]=[CH:10][C:4]1[C:5]([Cl:9])=[C:6]([CH3:8])[S:7][C:3]=1[Cl:2])[CH3:42]"]}
{"input": "C1CCOC1.CC(C)(C)OC(=O)N1CC[C@@H](O)C1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.O=C(OCC1=CC=CC=C1)C1=CC=C(O)C=C1", "output": "CC(C)(C)OC(=O)N1CC[C@H](OC2=CC=C(C(=O)OCC3=CC=CC=C3)C=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C@@H:2]1[CH2:6][CH2:5][N:4]([C:7]([O:9][C:10]([CH3:13])([CH3:12])[CH3:11])=[O:8])[CH2:3]1.O[C:15]1[CH:30]=[CH:29][C:18]([C:19]([O:21][CH2:22][C:23]2[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=2)=[O:20])=[CH:17][CH:16]=1.N(/C(OC(C)C)=O)=N\\C(OC(C)C)=O>O1CCCC1>[CH2:22]([O:21][C:19]([C:18]1[CH:29]=[CH:30][C:15]([O:1][C@H:2]2[CH2:6][CH2:5][N:4]([C:7]([O:9][C:10]([CH3:13])([CH3:12])[CH3:11])=[O:8])[CH2:3]2)=[CH:16][CH:17]=1)=[O:20])[C:23]1[CH:24]=[CH:25][CH:26]=[CH:27][CH:28]=1"]}
{"input": "BrCCBr.C1CCOC1.CC(C)C1=CC(C(C)C)=C(Br)C(C(C)C)=C1.COC1=CC(F)=CC(OC)=C1.II.[Li]CCCC.[MgH2]", "output": "COC1=CC(OC)=C(I)C(C2=C(C(C)C)C=C(C(C)C)C=C2C(C)C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Mg].[CH:2]([C:5]1[CH:10]=[C:9]([CH:11]([CH3:13])[CH3:12])[CH:8]=[C:7]([CH:14]([CH3:16])[CH3:15])[C:6]=1Br)([CH3:4])[CH3:3].BrCCBr.[CH3:22][O:23][C:24]1[CH:25]=[C:26](F)[CH:27]=[C:28]([O:30][CH3:31])[CH:29]=1.[Li]CCCC.[I:38]I>C1COCC1>[I:38][C:25]1[C:24]([O:23][CH3:22])=[CH:29][C:28]([O:30][CH3:31])=[CH:27][C:26]=1[C:6]1[C:5]([CH:2]([CH3:4])[CH3:3])=[CH:10][C:9]([CH:11]([CH3:13])[CH3:12])=[CH:8][C:7]=1[CH:14]([CH3:16])[CH3:15]"]}
{"input": "CCOC(=O)CC(NC(=O)C1=CC=CC=C1)C(=O)C(C)C.CN(C)C=O.O=P(Cl)(Cl)Cl", "output": "CCOC(=O)CC1=C(C(C)C)OC(C2=CC=CC=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([NH:9][CH:10]([C:17](=[O:21])[CH:18]([CH3:20])[CH3:19])[CH2:11][C:12]([O:14][CH2:15][CH3:16])=[O:13])(=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.P(Cl)(Cl)(Cl)=O>CN(C)C=O>[C:2]1([C:1]2[O:21][C:17]([CH:18]([CH3:19])[CH3:20])=[C:10]([CH2:11][C:12]([O:14][CH2:15][CH3:16])=[O:13])[N:9]=2)[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "COC(=O)Cl.NC1=CN2C=C(SC3=CC=CC=C3)C=CC2=N1.O.O=C([O-])O.[Na+]", "output": "COC(=O)NC1=CN2C=C(SC3=CC=CC=C3)C=CC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:3]=[C:4]2[CH:9]=[CH:8][C:7]([S:10][C:11]3[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=3)=[CH:6][N:5]2[CH:17]=1.Cl[C:19]([O:21][CH3:22])=[O:20].C(=O)(O)[O-].[Na+]>O>[CH3:22][O:21][C:19]([NH:1][C:2]1[N:3]=[C:4]2[CH:9]=[CH:8][C:7]([S:10][C:11]3[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=3)=[CH:6][N:5]2[CH:17]=1)=[O:20]"]}
{"input": "CC(O)CCN.O=C(C1=CC(Cl)=CC=C1O)C1=CC=CC=C1Cl", "output": "CC(O)CCN=C(C1=CC(Cl)=CC=C1O)C1=CC=CC=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]([C:10]1[CH:15]=[C:14]([Cl:16])[CH:13]=[CH:12][C:11]=1[OH:17])=O.[NH2:18][CH2:19][CH2:20][CH:21]([OH:23])[CH3:22]>>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8](=[N:18][CH2:19][CH2:20][CH:21]([OH:23])[CH3:22])[C:10]1[CH:15]=[C:14]([Cl:16])[CH:13]=[CH:12][C:11]=1[OH:17]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1=CC=C(S)C=C1.CC1=CC=CC=C1.CCOC(=O)/N=N/C(=O)OCC.COC(=O)C(O)CC1=CC=C(OCCNC(=O)OC(C)(C)C)C=C1", "output": "COC(=O)C(CC1=CC=C(OCCNC(=O)OC(C)(C)C)C=C1)SC1=CC=C(C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([NH:8][CH2:9][CH2:10][O:11][C:12]1[CH:17]=[CH:16][C:15]([CH2:18][CH:19](O)[C:20]([O:22][CH3:23])=[O:21])=[CH:14][CH:13]=1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[CH3:25][C:26]1[CH:31]=[CH:30][C:29]([SH:32])=[CH:28][CH:27]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.CCOC(/N=N/C(OCC)=O)=O>C1(C)C=CC=CC=1>[C:1]([O:5][C:6]([NH:8][CH2:9][CH2:10][O:11][C:12]1[CH:17]=[CH:16][C:15]([CH2:18][CH:19]([S:32][C:29]2[CH:30]=[CH:31][C:26]([CH3:25])=[CH:27][CH:28]=2)[C:20]([O:22][CH3:23])=[O:21])=[CH:14][CH:13]=1)=[O:7])([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "C1CCOC1.CC(C)(C)OC(=O)C(Cl)Cl.CC(C)=O.O", "output": "CC(C)(C)OC(=O)C1(Cl)OC1(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[CH:2]([Cl:10])[C:3]([O:5][C:6]([CH3:9])([CH3:8])[CH3:7])=[O:4].[CH3:11][C:12]([CH3:14])=[O:13].O>O1CCCC1>[Cl:10][C:2]1([O:13][C:12]1([CH3:14])[CH3:11])[C:3]([O:5][C:6]([CH3:7])([CH3:8])[CH3:9])=[O:4]"]}
{"input": "CC(C)(C)OC(=O)N[C@H](CCC1=NN=C(C2=CC=C3NC(=O)CC3=C2)S1)CC1=CC=C(C(F)(F)F)N=C1.ClCCl.O=C(O)C(F)(F)F", "output": "N[C@H](CCC1=NN=C(C2=CC=C3NC(=O)CC3=C2)S1)CC1=CC=C(C(F)(F)F)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([OH:7])([C:3]([F:6])([F:5])[F:4])=[O:2].[O:8]=[C:9]1[CH2:17][C:16]2[C:11](=[CH:12][CH:13]=[C:14]([C:18]3[S:22][C:21]([CH2:23][CH2:24][C@@H:25]([NH:37]C(=O)OC(C)(C)C)[CH2:26][C:27]4[CH:28]=[N:29][C:30]([C:33]([F:36])([F:35])[F:34])=[CH:31][CH:32]=4)=[N:20][N:19]=3)[CH:15]=2)[NH:10]1>C(Cl)Cl>[F:4][C:3]([F:6])([F:5])[C:1]([OH:7])=[O:2].[NH2:37][C@@H:25]([CH2:26][C:27]1[CH:28]=[N:29][C:30]([C:33]([F:34])([F:36])[F:35])=[CH:31][CH:32]=1)[CH2:24][CH2:23][C:21]1[S:22][C:18]([C:14]2[CH:15]=[C:16]3[C:11](=[CH:12][CH:13]=2)[NH:10][C:9](=[O:8])[CH2:17]3)=[N:19][N:20]=1"]}
{"input": "CCC1=C(C2=CC=C3C(=C2OCC2=CC=CC=C2)C=CN3C)NC(=O)C(C(=O)OC)=C1O.CCOC(C)=O.ClCCl.[Pd]", "output": "CCC1=C(C2=CC=C3C(=C2O)C=CN3C)NC(=O)C(C(=O)OC)=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:8][C:9]1[C:17]([C:18]2[NH:23][C:22](=[O:24])[C:21]([C:25]([O:27][CH3:28])=[O:26])=[C:20]([OH:29])[C:19]=2[CH2:30][CH3:31])=[CH:16][CH:15]=[C:14]2[C:10]=1[CH:11]=[CH:12][N:13]2[CH3:32])C1C=CC=CC=1>C(Cl)Cl.CCOC(C)=O.[Pd]>[CH2:30]([C:19]1[C:20]([OH:29])=[C:21]([C:25]([O:27][CH3:28])=[O:26])[C:22](=[O:24])[NH:23][C:18]=1[C:17]1[C:9]([OH:8])=[C:10]2[C:14](=[CH:15][CH:16]=1)[N:13]([CH3:32])[CH:12]=[CH:11]2)[CH3:31]"]}
{"input": "CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CN(C#N)C[C@@]2(C(=O)N2CCC3=NC=C(C(F)(F)F)C=C3C2)C1.CCO.Cl.NO", "output": "CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CN(/C(N)=N/O)C[C@@]2(C(=O)N2CCC3=NC=C(C(F)(F)F)C=C3C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:34])[NH:7][C@@H:8]1[CH2:17][C@H:11]2[CH2:12][N:13]([C:15]#[N:16])[CH2:14][C@@:10]2([C:18]([N:20]2[CH2:29][CH2:28][C:27]3[N:26]=[CH:25][C:24]([C:30]([F:33])([F:32])[F:31])=[CH:23][C:22]=3[CH2:21]2)=[O:19])[CH2:9]1)([CH3:4])([CH3:3])[CH3:2].Cl.[NH2:36][OH:37]>C(O)C>[C:1]([O:5][C:6](=[O:34])[NH:7][C@@H:8]1[CH2:17][C@H:11]2[CH2:12][N:13](/[C:15](=[N:36]/[OH:37])/[NH2:16])[CH2:14][C@@:10]2([C:18]([N:20]2[CH2:29][CH2:28][C:27]3[N:26]=[CH:25][C:24]([C:30]([F:32])([F:33])[F:31])=[CH:23][C:22]=3[CH2:21]2)=[O:19])[CH2:9]1)([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "BrBr.C=CC=C.CC(=O)O.CC(=O)[O-].[K+]", "output": "CC(=O)OC(C)=C(C)OC(C)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["BrBr.[CH2:3]=[CH:4][CH:5]=[CH2:6].[C:7]([O-:10])(=[O:9])[CH3:8].[K+].[C:12]([O-:15])(=[O:14])[CH3:13]>C(O)(=O)C>[C:7]([O:10][C:4]([CH3:3])=[C:5]([O:15][C:12](=[O:14])[CH3:13])[CH3:6])(=[O:9])[CH3:8]"]}
{"input": "CCN(CC)CC.ClCCl.O=C(C1=NC=CS1)N1CCN(C2CNC2)CC1.O=C(Cl)C1=C(F)C2=CC(C3=CC=CC=C3)=CC=C2S1", "output": "O=C(C1=NC=CS1)N1CCN(C2CN(C(=O)C3=C(F)C4=CC(C5=CC=CC=C5)=CC=C4S3)C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH2:4][CH:3]([N:5]2[CH2:10][CH2:9][N:8]([C:11]([C:13]3[S:14][CH:15]=[CH:16][N:17]=3)=[O:12])[CH2:7][CH2:6]2)[CH2:2]1.CCN(CC)CC.[F:25][C:26]1[C:27]2[CH:37]=[C:36]([C:38]3[CH:43]=[CH:42][CH:41]=[CH:40][CH:39]=3)[CH:35]=[CH:34][C:28]=2[S:29][C:30]=1[C:31](Cl)=[O:32]>C(Cl)Cl>[F:25][C:26]1[C:27]2[CH:37]=[C:36]([C:38]3[CH:43]=[CH:42][CH:41]=[CH:40][CH:39]=3)[CH:35]=[CH:34][C:28]=2[S:29][C:30]=1[C:31]([N:1]1[CH2:2][CH:3]([N:5]2[CH2:6][CH2:7][N:8]([C:11]([C:13]3[S:14][CH:15]=[CH:16][N:17]=3)=[O:12])[CH2:9][CH2:10]2)[CH2:4]1)=[O:32]"]}
{"input": "CC(C)[Mg]Cl.O=C1CCCC1", "output": "CC(C)C1(O)CCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([Mg]Cl)([CH3:3])[CH3:2].[C:6]1(=[O:11])[CH2:10][CH2:9][CH2:8][CH2:7]1>>[CH:1]([C:6]1([OH:11])[CH2:10][CH2:9][CH2:8][CH2:7]1)([CH3:3])[CH3:2]"]}
{"input": "CC1=CC=C(SC2=C(C)OC(C)=C2)C([N+](=O)[O-])=C1.Cl[Sn]Cl", "output": "CC1=CC=C(SC2=C(C)OC(C)=C2)C(N)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[O:3][C:4]([CH3:18])=[CH:5][C:6]=1[S:7][C:8]1[CH:13]=[CH:12][C:11]([CH3:14])=[CH:10][C:9]=1[N+:15]([O-])=O.Cl[Sn]Cl>>[CH3:1][C:2]1[O:3][C:4]([CH3:18])=[CH:5][C:6]=1[S:7][C:8]1[CH:13]=[CH:12][C:11]([CH3:14])=[CH:10][C:9]=1[NH2:15]"]}
{"input": "C1=CC=C2CCNCCC2=C1.Cl.O=C(Cl)C1=CC=C(OCCCN2CCCCC2)C=C1", "output": "O=C(C1=CC=C(OCCCN2CCCCC2)C=C1)N1CCC2=CC=CC=C2CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[N:2]1([CH2:8][CH2:9][CH2:10][O:11][C:12]2[CH:20]=[CH:19][C:15]([C:16]([Cl:18])=[O:17])=[CH:14][CH:13]=2)[CH2:7][CH2:6][CH2:5][CH2:4][CH2:3]1.[CH2:21]1[C:27]2[CH:28]=[CH:29][CH:30]=[CH:31][C:26]=2[CH2:25][CH2:24][NH:23][CH2:22]1>>[ClH:18].[N:2]1([CH2:8][CH2:9][CH2:10][O:11][C:12]2[CH:20]=[CH:19][C:15]([C:16]([N:23]3[CH2:22][CH2:21][C:27]4[CH:28]=[CH:29][CH:30]=[CH:31][C:26]=4[CH2:25][CH2:24]3)=[O:17])=[CH:14][CH:13]=2)[CH2:7][CH2:6][CH2:5][CH2:4][CH2:3]1"]}
{"input": "C1=CC=NC=C1.COC1=CC(N)=CC([N+](=O)[O-])=C1OC.Cl.O.O=N[O-].[Na+]", "output": "COC1=CC(C2=CC=CC=N2)=CC([N+](=O)[O-])=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:7]=[C:8]([N+:12]([O-:14])=[O:13])[C:9]=1[O:10][CH3:11])N.N([O-])=O.[Na+].[N:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1>Cl.O>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([C:20]2[CH:21]=[CH:22][CH:23]=[CH:24][N:19]=2)[CH:7]=[C:8]([N+:12]([O-:14])=[O:13])[C:9]=1[O:10][CH3:11]"]}
{"input": "CC(C)(C)N1C=CN(C(C)(C)C)[SiH]1Cl.CCC(C)N.CCCCCC", "output": "CCC(C)N[SiH]1N(C(C)(C)C)C=CN1C(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[SiH:2]1[N:6]([C:7]([CH3:10])([CH3:9])[CH3:8])[CH:5]=[CH:4][N:3]1[C:11]([CH3:14])([CH3:13])[CH3:12].[CH:15]([NH2:19])([CH2:17][CH3:18])[CH3:16]>CCCCCC>[CH:15]([NH:19][SiH:2]1[N:6]([C:7]([CH3:10])([CH3:9])[CH3:8])[CH:5]=[CH:4][N:3]1[C:11]([CH3:14])([CH3:13])[CH3:12])([CH2:17][CH3:18])[CH3:16]"]}
{"input": "O=CC1=CC=C(N2C=CC=N2)C=C1.O=CC1=CC=CC2=CC=CN=C12", "output": "O=CC=CC1=CC=CC2=CC=CN=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][C:9]=2[CH:11]=O)[CH:4]=[CH:3][CH:2]=1.N1(C2C=C[C:21]([CH:22]=[O:23])=CC=2)C=CC=N1>>[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][C:9]=2[CH:11]=[CH:21][CH:22]=[O:23])[CH:4]=[CH:3][CH:2]=1"]}
{"input": "O=CC1=CC=C(N2C=CC=N2)C=C1.O=CC1=CC=CC2=CC=CN=C12", "output": "O=C/C=C/C1=CC=CC2=CC=CN=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][C:9]=2[CH:11]=O)[CH:4]=[CH:3][CH:2]=1.N1(C2C=C[C:21]([CH:22]=[O:23])=CC=2)C=CC=N1>>[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][C:9]=2/[CH:11]=[CH:21]/[CH:22]=[O:23])[CH:4]=[CH:3][CH:2]=1"]}
{"input": "C1CCOC1.CCCS(=O)(=O)Cl.CCOC(C)=O.NC1=NC2=CC=NC=C2N=C1OC(C1=CC=CN=C1)C(F)(F)F.O.[H-].[Na+]", "output": "CCCS(=O)(=O)NC1=NC2=CC=NC=C2N=C1OC(C1=CC=CN=C1)C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:23])([F:22])[CH:3]([C:16]1[CH:17]=[N:18][CH:19]=[CH:20][CH:21]=1)[O:4][C:5]1[N:10]=[C:9]2[CH:11]=[N:12][CH:13]=[CH:14][C:8]2=[N:7][C:6]=1[NH2:15].[CH2:24]([S:27](Cl)(=[O:29])=[O:28])[CH2:25][CH3:26].[H-].[Na+].O>C1COCC1.C(OCC)(=O)C>[F:23][C:2]([F:1])([F:22])[CH:3]([C:16]1[CH:17]=[N:18][CH:19]=[CH:20][CH:21]=1)[O:4][C:5]1[N:10]=[C:9]2[CH:11]=[N:12][CH:13]=[CH:14][C:8]2=[N:7][C:6]=1[NH:15][S:27]([CH2:24][CH2:25][CH3:26])(=[O:29])=[O:28]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(C)OC(=O)N=NC(=O)OC(C)C.CC(O)CN1CCCCC1.ClCCl.IC1=CC=CC=C1.O", "output": "CC(CN1CCCCC1)OC1=CC=C(I)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[I:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[N:27]1([CH2:33][CH:34]([OH:36])[CH3:35])[CH2:32][CH2:31][CH2:30][CH2:29][CH2:28]1.N(C(OC(C)C)=O)=NC(OC(C)C)=O>C(Cl)Cl.O>[I:1][C:2]1[CH:7]=[CH:6][C:5]([O:36][CH:34]([CH3:35])[CH2:33][N:27]2[CH2:32][CH2:31][CH2:30][CH2:29][CH2:28]2)=[CH:4][CH:3]=1"]}
{"input": "C1CCOC1.C[Si](C)(C)C1=CC(C(=O)O)=C(Cl)C(C(F)(F)F)=C1F.O.[F-].[K+]", "output": "O=C(O)C1=CC=C(F)C(C(F)(F)F)=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F-].[K+].[Cl:3][C:4]1[C:12]([C:13]([F:16])([F:15])[F:14])=[C:11]([F:17])[C:10]([Si](C)(C)C)=[CH:9][C:5]=1[C:6]([OH:8])=[O:7]>O.O1CCCC1>[Cl:3][C:4]1[C:12]([C:13]([F:14])([F:15])[F:16])=[C:11]([F:17])[CH:10]=[CH:9][C:5]=1[C:6]([OH:8])=[O:7]"]}
{"input": "CC1=CC=CC=C1C(=O)C1=CC=C(NC2=CC=CC=C2NC(=O)CCC(=O)O)C=C1Cl.CO.COC1=NC(OC)=NC([N+]2(C)CCOCC2)=N1.Cl.NCCCCOC1=CC=CC=C1.[Cl-]", "output": "CC1=CC=CC=C1C(=O)C1=CC=C(NC2=CC=CC=C2NC(=O)CCC(=O)NCCCCOC2=CC=CC=C2)C=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl-].COC1N=C(OC)N=C([N+]2(C)CCOCC2)N=1.[Cl:19][C:20]1[CH:21]=[C:22]([NH:35][C:36]2[CH:41]=[CH:40][CH:39]=[CH:38][C:37]=2[NH:42][C:43](=[O:49])[CH2:44][CH2:45][C:46](O)=[O:47])[CH:23]=[CH:24][C:25]=1[C:26](=[O:34])[C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=1[CH3:33].[O:50]([CH2:57][CH2:58][CH2:59][CH2:60][NH2:61])[C:51]1[CH:56]=[CH:55][CH:54]=[CH:53][CH:52]=1.Cl>CO>[Cl:19][C:20]1[CH:21]=[C:22]([NH:35][C:36]2[CH:41]=[CH:40][CH:39]=[CH:38][C:37]=2[NH:42][C:43](=[O:49])[CH2:44][CH2:45][C:46]([NH:61][CH2:60][CH2:59][CH2:58][CH2:57][O:50][C:51]2[CH:56]=[CH:55][CH:54]=[CH:53][CH:52]=2)=[O:47])[CH:23]=[CH:24][C:25]=1[C:26](=[O:34])[C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=1[CH3:33]"]}
{"input": "C1CCOC1.CC1=CC=C(S(=O)(=O)N=C=O)C=C1.CC1=CC=CN=C1C1=CC(C2=CC=CN=C2)=CC2=NC(N)=NN12.CCN.CN(C)C=O", "output": "CNC(=O)NC1=NN2C(C3=NC=CC=C3C)=CC(C3=CC=CN=C3)=CC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[C:3]([C:8]2[N:13]3[N:14]=[C:15]([NH2:17])[N:16]=[C:12]3[CH:11]=[C:10]([C:18]3[CH:19]=[N:20][CH:21]=[CH:22][CH:23]=3)[CH:9]=2)=[N:4][CH:5]=[CH:6][CH:7]=1.S([N:34]=[C:35]=[O:36])(C1C=CC(C)=CC=1)(=O)=O.N[CH2:38]C>CN(C=O)C.C1COCC1>[CH3:38][NH:34][C:35]([NH:17][C:15]1[N:16]=[C:12]2[CH:11]=[C:10]([C:18]3[CH:19]=[N:20][CH:21]=[CH:22][CH:23]=3)[CH:9]=[C:8]([C:3]3[C:2]([CH3:1])=[CH:7][CH:6]=[CH:5][N:4]=3)[N:13]2[N:14]=1)=[O:36]"]}
{"input": "C=CC(=O)OCC.CCOC1=CN=C(C(C)(C)C)O1", "output": "CCOC(=O)C1=CC(C(C)(C)C)=NC=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1O[C:7]([O:10]CC)=[CH:8][N:9]=1)([CH3:4])([CH3:3])[CH3:2].[C:13]([O:17][CH2:18][CH3:19])(=[O:16])[CH:14]=[CH2:15]>>[CH2:18]([O:17][C:13](=[O:16])[C:14]1[C:7]([OH:10])=[CH:8][N:9]=[C:5]([C:1]([CH3:2])([CH3:3])[CH3:4])[CH:15]=1)[CH3:19]"]}
{"input": "CN(C)C=O.CN1CCCC1=O.Cl.N#C[Cu].OC1=NC=C(Br)C2=C1C1=CC=C(C(F)(F)F)C=C1S2", "output": "N#CC1=CN=C(O)C2=C1SC1=CC(C(F)(F)F)=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[C:3]2[S:11][C:10]3[CH:12]=[C:13]([C:16]([F:19])([F:18])[F:17])[CH:14]=[CH:15][C:9]=3[C:4]=2[C:5]([OH:8])=[N:6][CH:7]=1.[C:20]([Cu])#[N:21].Cl>CN(C=O)C.CN1C(=O)CCC1>[OH:8][C:5]1[C:4]2[C:9]3[CH:15]=[CH:14][C:13]([C:16]([F:19])([F:18])[F:17])=[CH:12][C:10]=3[S:11][C:3]=2[C:2]([C:20]#[N:21])=[CH:7][N:6]=1"]}
{"input": "CC(C(=O)O)C1=CC=C(OCC2=CC=CC=C2)C(Br)=C1.CCCCCC.CCOC(C)=O.COC(=O)C1=C(N)C=C(Cl)C=C1Cl.O=S(Cl)Cl", "output": "COC(=O)C1=C(Cl)C=C(Cl)C=C1NC(=O)C(C)C1=CC=C(OCC2=CC=CC=C2)C(Br)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9]1[CH:14]=[CH:13][C:12]([CH:15]([CH3:19])[C:16]([OH:18])=O)=[CH:11][C:10]=1[Br:20])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O=S(Cl)Cl.[CH3:25][O:26][C:27](=[O:37])[C:28]1[C:33]([Cl:34])=[CH:32][C:31]([Cl:35])=[CH:30][C:29]=1[NH2:36].CCCCCC>CCOC(C)=O>[CH3:25][O:26][C:27](=[O:37])[C:28]1[C:33]([Cl:34])=[CH:32][C:31]([Cl:35])=[CH:30][C:29]=1[NH:36][C:16](=[O:18])[CH:15]([C:12]1[CH:13]=[CH:14][C:9]([O:8][CH2:1][C:2]2[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=2)=[C:10]([Br:20])[CH:11]=1)[CH3:19]"]}
{"input": "CC1=CC=C(B2OC(C)(C)C(C)(C)O2)O1.COC1=C(Br)C=C(N=NN2CCCC2)C=C1I", "output": "COC1=C(Br)C=C(/N=N/N2CCCC2)C=C1C1=CC=C(C)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]([N:11]=[N:12][N:13]2[CH2:17][CH2:16][CH2:15][CH2:14]2)[CH:5]=[C:6](I)[C:7]=1[O:8][CH3:9].CC1(C)C(C)(C)OB([C:26]2[O:27][C:28]([CH3:31])=[CH:29][CH:30]=2)O1>>[Br:1][C:2]1[CH:3]=[C:4](/[N:11]=[N:12]/[N:13]2[CH2:17][CH2:16][CH2:15][CH2:14]2)[CH:5]=[C:6]([C:26]2[O:27][C:28]([CH3:31])=[CH:29][CH:30]=2)[C:7]=1[O:8][CH3:9]"]}
{"input": "COC(=O)CC1COC1.Cl.N[C@H]1CC[C@H](CCN2CCC(C3=CC=CC4=C3OCO4)CC2)CC1", "output": "O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCC(C3=CC=CC4=C3OCO4)CC2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[O:2]1[C:6]2[CH:7]=[CH:8][CH:9]=[C:10]([CH:11]3[CH2:16][CH2:15][N:14]([CH2:17][CH2:18][C@H:19]4[CH2:24][CH2:23][C@H:22]([NH2:25])[CH2:21][CH2:20]4)[CH2:13][CH2:12]3)[C:5]=2[O:4][CH2:3]1.[O:26]1[CH2:29][CH:28]([CH2:30][C:31](OC)=[O:32])[CH2:27]1>>[O:2]1[C:6]2[CH:7]=[CH:8][CH:9]=[C:10]([CH:11]3[CH2:16][CH2:15][N:14]([CH2:17][CH2:18][C@H:19]4[CH2:20][CH2:21][C@H:22]([NH:25][C:31](=[O:32])[CH2:30][CH:28]5[CH2:29][O:26][CH2:27]5)[CH2:23][CH2:24]4)[CH2:13][CH2:12]3)[C:5]=2[O:4][CH2:3]1"]}
{"input": "CC(C)(C)C1=NN(C2=CC=C(CC(=O)N3CC[C@H](O)C3)C=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC=C3)C=C2)=C1.COC(=O)[C@@H](N)CO.Cl", "output": "COC(=O)[C@H](CO)NC(=O)CC1=CC=C(N2N=C(C(C)(C)C)C=C2NC(=O)NC2=CC=C(OC3=CC=NC=C3)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[CH:9]=[C:8]([NH:10][C:11]([NH:13][C:14]2[CH:19]=[CH:18][C:17]([O:20][C:21]3[CH:26]=[CH:25][N:24]=[CH:23][CH:22]=3)=[CH:16][CH:15]=2)=[O:12])[N:7]([C:27]2[CH:32]=[CH:31][C:30]([CH2:33][C:34](N3CC[C@H](O)C3)=[O:35])=[CH:29][CH:28]=2)[N:6]=1)([CH3:4])([CH3:3])[CH3:2].Cl.[CH3:43][O:44][C:45](=[O:50])[C@H:46]([CH2:48][OH:49])[NH2:47]>>[C:1]([C:5]1[CH:9]=[C:8]([NH:10][C:11]([NH:13][C:14]2[CH:15]=[CH:16][C:17]([O:20][C:21]3[CH:26]=[CH:25][N:24]=[CH:23][CH:22]=3)=[CH:18][CH:19]=2)=[O:12])[N:7]([C:27]2[CH:28]=[CH:29][C:30]([CH2:33][C:34]([NH:47][C@H:46]([C:45]([O:44][CH3:43])=[O:50])[CH2:48][OH:49])=[O:35])=[CH:31][CH:32]=2)[N:6]=1)([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "CCSC(SCC)[C@H](O)[C@@H](O)[C@@H](O)C(O)S(=O)(=O)C1=CC=C(C)C=C1.CS(C)=O.[BH4-].[Na+]", "output": "CCSC(SCC)[C@H](O)[C@@H](O)[C@H](C)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[BH4-].[Na+].[CH2:3]([S:5][CH:6]([S:25][CH2:26][CH3:27])[C@@H:7]([C@H:9]([C@H:11]([CH:13](S(C1C=CC(C)=CC=1)(=O)=O)O)[OH:12])[OH:10])[OH:8])[CH3:4]>CS(C)=O>[CH2:26]([S:25][CH:6]([S:5][CH2:3][CH3:4])[C@@H:7]([C@H:9]([C@H:11]([CH3:13])[OH:12])[OH:10])[OH:8])[CH3:27]"]}
{"input": "CCO.CCOC(C)=O.Cl[Sn]Cl.O=C(C1=CC=CC=C1)C1=CC([N+](=O)[O-])=CC=C1Cl.O=C([O-])O.[Na+]", "output": "NC1=CC=C(Cl)C(C(=O)C2=CC=CC=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:15]=[CH:14][C:13]([N+:16]([O-])=O)=[CH:12][C:3]=1[C:4]([C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1)=[O:5].[Sn](Cl)Cl.C(O)C.C([O-])(O)=O.[Na+]>CCOC(C)=O>[NH2:16][C:13]1[CH:14]=[CH:15][C:2]([Cl:1])=[C:3]([CH:12]=1)[C:4]([C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1)=[O:5]"]}
{"input": "CCO.CCOC(=O)C1=NOC(CBr)=C1.Cl.[Na+].[OH-]", "output": "CCOCC1=CC(C(=O)O)=NO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][C:3]1[O:7][N:6]=[C:5]([C:8]([O:10]CC)=[O:9])[CH:4]=1.[OH-].[Na+].Cl.[CH2:16]([OH:18])[CH3:17]>>[CH2:16]([O:18][CH2:2][C:3]1[O:7][N:6]=[C:5]([C:8]([OH:10])=[O:9])[CH:4]=1)[CH3:17]"]}
{"input": "C1COCCO1.CC1=C(C)N2C=CC3=C(N[C@H](C4=CC=CC=C4)[C@@H](O)[C@@H]3O)C2=N1.CCSCC.O.O=S(=O)(O)O.[Na+].[OH-]", "output": "CCS[C@@H]1C2=C(N[C@H](C3=CC=CC=C3)[C@H]1O)C1=NC(C)=C(C)N1C=C2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[S:1](=O)(=O)(O)O.O[C@@H:7]1[C:16]2[CH:15]=[CH:14][N:13]3[C:17]([CH3:21])=[C:18]([CH3:20])[N:19]=[C:12]3[C:11]=2[NH:10][C@H:9]([C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)[C@H:8]1[OH:28].O.[OH-].[Na+].O1[CH2:37][CH2:36]OCC1>C(SCC)C>[CH3:20][C:18]1[N:19]=[C:12]2[C:11]3[NH:10][C@H:9]([C:22]4[CH:23]=[CH:24][CH:25]=[CH:26][CH:27]=4)[C@@H:8]([OH:28])[C@H:7]([S:1][CH2:36][CH3:37])[C:16]=3[CH:15]=[CH:14][N:13]2[C:17]=1[CH3:21]"]}
{"input": "CC(C)(C)OC(=O)N1CCNCC1.CC1=CC=CC=C1.O.O=C(O)[C@H]1CCCO1.O=S(Cl)Cl.[Na+].[OH-]", "output": "CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[CH2:5][CH2:4][CH2:3][C@@H:2]1[C:6]([OH:8])=O.S(Cl)(Cl)=O.[C:13]([N:20]1[CH2:25][CH2:24][NH:23][CH2:22][CH2:21]1)([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:14].[OH-].[Na+]>C1(C)C=CC=CC=1.O>[O:1]1[CH2:5][CH2:4][CH2:3][C@@H:2]1[C:6]([N:23]1[CH2:22][CH2:21][N:20]([C:13]([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:14])[CH2:25][CH2:24]1)=[O:8]"]}
{"input": "C1CCOC1.CN(C)C1=CC=CC2=CC=CC(N(C)C)=C12.NC1=NC(=O)C2=C3N(N=C2)C(C2=CC=CC(C(F)(F)F)=C2)=CCN13.O=C(Cl)OCC(Cl)(Cl)Cl", "output": "O=C(NC1=NC(=O)C2=C3N(N=C2)C(C2=CC=CC(C(F)(F)F)=C2)=CCN13)OCC(Cl)(Cl)Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:12]2[C:13]3[N:8]([C:9]([C:14]4[CH:19]=[CH:18][CH:17]=[C:16]([C:20]([F:23])([F:22])[F:21])[CH:15]=4)=[CH:10][CH2:11]2)[N:7]=[CH:6][C:5]=3[C:4](=[O:24])[N:3]=1.CN(C1C2C(N(C)C)=CC=CC=2C=CC=1)C.Cl[C:42]([O:44][CH2:45][C:46]([Cl:49])([Cl:48])[Cl:47])=[O:43]>O1CCCC1>[O:24]=[C:4]1[N:3]=[C:2]([NH:1][C:42](=[O:43])[O:44][CH2:45][C:46]([Cl:49])([Cl:48])[Cl:47])[N:12]2[C:13]3[N:8]([C:9]([C:14]4[CH:19]=[CH:18][CH:17]=[C:16]([C:20]([F:23])([F:22])[F:21])[CH:15]=4)=[CH:10][CH2:11]2)[N:7]=[CH:6][C:5]1=3"]}
{"input": "C1CCOC1.Cl.O.O=C=O.OC1(C2=NC=CS2)CCC2(CC1)OCCO2.[Li]CCCC", "output": "O=C(O)C1=CSC(C2(O)CCC3(CC2)OCCO3)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([Li])CCC.[S:6]1[CH:10]=[CH:9][N:8]=[C:7]1[C:11]1([OH:21])[CH2:20][CH2:19][C:14]2([O:18][CH2:17][CH2:16][O:15]2)[CH2:13][CH2:12]1.[C:22](=[O:24])=[O:23].Cl>C1COCC1.O>[OH:21][C:11]1([C:7]2[S:6][CH:10]=[C:9]([C:22]([OH:24])=[O:23])[N:8]=2)[CH2:12][CH2:13][C:14]2([O:18][CH2:17][CH2:16][O:15]2)[CH2:19][CH2:20]1"]}
{"input": "C1=CN=CC(B2OCCCO2)=C1.O=[N+]([O-])C1=CC=C(Cl)C(Br)=C1", "output": "O=[N+]([O-])C1=CC=C(Cl)C(C2=CC=CN=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[C:4]([N+:9]([O-:11])=[O:10])[CH:5]=[CH:6][C:7]=1[Cl:8].B1([C:18]2[CH:23]=[CH:22][CH:21]=[N:20][CH:19]=2)OCCCO1>>[Cl:8][C:7]1[CH:6]=[CH:5][C:4]([N+:9]([O-:11])=[O:10])=[CH:3][C:2]=1[C:18]1[CH:19]=[N:20][CH:21]=[CH:22][CH:23]=1"]}
{"input": "C1COCCO1.CC(=O)[O-].CC(C)C(=O)NCC1=CC=C(Br)C=N1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.OBO.[K+]", "output": "CC(C)C(=O)NCC1=CC=C(B(O)O)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[CH:4][C:5]([CH2:8][NH:9][C:10](=[O:14])[CH:11]([CH3:13])[CH3:12])=[N:6][CH:7]=1.CC1(C)C(C)(C)[O:19][B:18](B2OC(C)(C)C(C)(C)O2)[O:17]1.C([O-])(=O)C.[K+].B(O)O>O1CCOCC1>[C:10]([NH:9][CH2:8][C:5]1[N:6]=[CH:7][C:2]([B:18]([OH:19])[OH:17])=[CH:3][CH:4]=1)(=[O:14])[CH:11]([CH3:13])[CH3:12]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(=O)[O-].CC(C)(C)C1=CC(N)=C(Br)C=N1.CC1=CC=CC=C1C.ClC1=NC=NC2=CC=CC=C12.O=C([O-])[O-].[K+].[Pd+2]", "output": "C1=CC=C2C(=C1)N=CN1C3=CN=CC=C3N=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[N:5]=[CH:4][N:3]=1.Br[C:13]1[CH:14]=[N:15][C:16](C(C)(C)C)=[CH:17][C:18]=1[NH2:19].C(=O)([O-])[O-].[K+].[K+].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>CC1C=CC=CC=1C.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[CH:10]1[C:11]2[C:2]3[N:3]([CH:4]=[N:5][C:6]=2[CH:7]=[CH:8][CH:9]=1)[C:17]1[C:18](=[CH:13][CH:14]=[N:15][CH:16]=1)[N:19]=3"]}
{"input": "BrC1=CSC=C1Br.CCOCC.O=CC1=CC=CC(Cl)=C1.[Li]CCCC", "output": "OC(C1=CC=CC(Cl)=C1)C1=CSC=C1Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[C:6]([Br:7])=[CH:5][S:4][CH:3]=1.[Li]CCCC.[Cl:13][C:14]1[CH:15]=[C:16]([CH:19]=[CH:20][CH:21]=1)[CH:17]=[O:18]>CCOCC>[Br:7][C:6]1[C:2]([CH:17]([C:16]2[CH:19]=[CH:20][CH:21]=[C:14]([Cl:13])[CH:15]=2)[OH:18])=[CH:3][S:4][CH:5]=1"]}
{"input": "CCNC1=CC=C(N)C=N1.O=C(O)C1=C(C(F)(F)F)OC(C2=CC=CC=C2)=N1", "output": "CCNC1=CC=C(NC(=O)C2=C(C(F)(F)F)OC(C3=CC=CC=C3)=N2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]2[O:8][C:9]([C:15]([F:18])([F:17])[F:16])=[C:10]([C:12]([OH:14])=O)[N:11]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH2:19]([NH:21][C:22]1[CH:27]=[CH:26][C:25]([NH2:28])=[CH:24][N:23]=1)[CH3:20]>>[CH2:19]([NH:21][C:22]1[N:23]=[CH:24][C:25]([NH:28][C:12]([C:10]2[N:11]=[C:7]([C:1]3[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=3)[O:8][C:9]=2[C:15]([F:18])([F:17])[F:16])=[O:14])=[CH:26][CH:27]=1)[CH3:20]"]}
{"input": "CC(=O)C(Cl)C(C)=O.CC(C)=O.NN.O.O=C([O-])[O-].OC1=CC(Cl)=CC(Cl)=C1.[Cs+]", "output": "CC1=NNC(C)=C1OC1=CC(Cl)=CC(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[CH:2]([C:6](=O)[CH3:7])[C:3](=O)[CH3:4].[Cl:9][C:10]1[CH:11]=[C:12]([OH:17])[CH:13]=[C:14]([Cl:16])[CH:15]=1.C(=O)([O-])[O-].[Cs+].[Cs+].O.[NH2:25][NH2:26]>CC(C)=O>[Cl:9][C:10]1[CH:11]=[C:12]([CH:13]=[C:14]([Cl:16])[CH:15]=1)[O:17][C:2]1[C:6]([CH3:7])=[N:25][NH:26][C:3]=1[CH3:4]"]}
{"input": "CC(C)(C)OC(=O)NCCNC1=NC(N)=C(C#N)S1.Cl.N#CC1=CC=C(NCCN)N=C1.O=C(O)C(F)(F)F", "output": "N#CC1=C(N)N=C(NCCN)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.Cl.NCCNC1C=CC(C#N)=CN=1.C(OC(=O)[NH:21][CH2:22][CH2:23][NH:24][C:25]1[S:26][C:27]([C:31]#[N:32])=[C:28]([NH2:30])[N:29]=1)(C)(C)C.[F:34][C:35]([F:40])([F:39])[C:36]([OH:38])=[O:37]>>[F:34][C:35]([F:40])([F:39])[C:36]([OH:38])=[O:37].[NH2:30][C:28]1[N:29]=[C:25]([NH:24][CH2:23][CH2:22][NH2:21])[S:26][C:27]=1[C:31]#[N:32]"]}
{"input": "CC1=NC2=C(OC3CCOC4=CC(F)=CC(F)=C43)C=C(C(=O)O)C=C2N1.CNCCO", "output": "CC1=NC2=C(OC3CCOC4=CC(F)=CC(F)=C43)C=C(C(=O)N(C)CCO)C=C2N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:11]=[C:10]([F:12])[CH:9]=[C:8]2[C:3]=1[CH:4]([O:13][C:14]1[C:22]3[N:21]=[C:20]([CH3:23])[NH:19][C:18]=3[CH:17]=[C:16]([C:24]([OH:26])=O)[CH:15]=1)[CH2:5][CH2:6][O:7]2.[CH3:27][NH:28][CH2:29][CH2:30][OH:31]>>[F:1][C:2]1[CH:11]=[C:10]([F:12])[CH:9]=[C:8]2[C:3]=1[CH:4]([O:13][C:14]1[C:22]3[N:21]=[C:20]([CH3:23])[NH:19][C:18]=3[CH:17]=[C:16]([C:24]([N:28]([CH2:29][CH2:30][OH:31])[CH3:27])=[O:26])[CH:15]=1)[CH2:5][CH2:6][O:7]2"]}
{"input": "CCCC1=C(O)C(C(C)=O)=CC2=C(NCC)C=C(C(=O)O)N=C12.CCO.Cl.O", "output": "CCCC1=C(O)C(C(C)=O)=CC2=C(NCC)C=C(C(=O)OCC)N=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:4]1[CH:5]=[C:6]2[C:11](=[C:12]([CH2:15][CH2:16][CH3:17])[C:13]=1[OH:14])[N:10]=[C:9]([C:18]([OH:20])=[O:19])[CH:8]=[C:7]2[NH:21][CH2:22][CH3:23])(=[O:3])[CH3:2].Cl.O.[CH2:26](O)[CH3:27]>>[C:1]([C:4]1[CH:5]=[C:6]2[C:11](=[C:12]([CH2:15][CH2:16][CH3:17])[C:13]=1[OH:14])[N:10]=[C:9]([C:18]([O:20][CH2:26][CH3:27])=[O:19])[CH:8]=[C:7]2[NH:21][CH2:22][CH3:23])(=[O:3])[CH3:2]"]}
{"input": "C1=CC=CC=C1.CC(=O)O.COC(=O)C1=CN(C2=CC=C(F)C=C2)C(C2=CC=C(C(=O)OC(C3=CC=CC=C3)C3=CC=CC=C3)C=C2)=CC1=O.COC1=CC=CC=C1.O.O=C(O)C(F)(F)F", "output": "O=C(O)C1=CC=C(C2=CC(=O)C(C(=O)O)=CN2C2=CC=C(F)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1(C(C2C=CC=CC=2)[O:8][C:9]([C:11]2[CH:16]=[CH:15][C:14]([C:17]3[N:18]([C:28]4[CH:33]=[CH:32][C:31]([F:34])=[CH:30][CH:29]=4)[CH:19]=[C:20]([C:25](=[O:27])[CH:26]=3)[C:21]([O:23]C)=[O:22])=[CH:13][CH:12]=2)=[O:10])C=CC=CC=1.O.C1C=CC=CC=1.C(O)(=O)C>C1(OC)C=CC=CC=1.FC(F)(F)C(O)=O>[C:9]([C:11]1[CH:16]=[CH:15][C:14]([C:17]2[N:18]([C:28]3[CH:29]=[CH:30][C:31]([F:34])=[CH:32][CH:33]=3)[CH:19]=[C:20]([C:25](=[O:27])[CH:26]=2)[C:21]([OH:23])=[O:22])=[CH:13][CH:12]=1)([OH:10])=[O:8]"]}
{"input": "CC(=O)[O-].CCO.O=C1CC(=O)CC(C2=CC=CC(Cl)=C2Cl)C1.[NH4+]", "output": "NC1=CC(=O)CC(C2=CC=CC(Cl)=C2Cl)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:7]([Cl:8])=[CH:6][CH:5]=[CH:4][C:3]=1[CH:9]1[CH2:14][C:13](=O)[CH2:12][C:11](=[O:16])[CH2:10]1.C([O-])(=O)C.[NH4+:21]>C(O)C>[NH2:21][C:13]1[CH2:14][CH:9]([C:3]2[CH:4]=[CH:5][CH:6]=[C:7]([Cl:8])[C:2]=2[Cl:1])[CH2:10][C:11](=[O:16])[CH:12]=1"]}
{"input": "C=C(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC=C(C(=O)OC)C=C6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(NC(=O)CCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC=C(C(=O)O)C=C6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.O=C(O)CN1C=CN=C1", "output": "C=C(C)[C@@H]1CC[C@]2(NC(=O)CN3C=CN=C3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC=C(C(=O)O)C=C6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C@:2]12[CH2:37][CH2:36][C@@H:35]([C:38]([CH3:40])=[CH2:39])[C@@H:3]1[C@@H:4]1[C@@:17]([CH3:20])([CH2:18][CH2:19]2)[C@@:16]2([CH3:21])[C@@H:7]([C@:8]3([CH3:34])[C@@H:13]([CH2:14][CH2:15]2)[C:12]([CH3:23])([CH3:22])[C:11]([C:24]2[CH:33]=[CH:32][C:27]([C:28]([O:30]C)=[O:29])=[CH:26][CH:25]=2)=[CH:10][CH2:9]3)[CH2:6][CH2:5]1.CN(C)CCC(N[C@]12CC[C@@H](C(C)=C)[C@@H]1[C@@H]1[C@@](C)(CC2)[C@@]2(C)[C@@H]([C@]3(C)[C@@H](CC2)C(C)(C)C(C2C=CC(C(O)=O)=CC=2)=CC3)CC1)=O.[N:87]1([CH2:92][C:93](O)=[O:94])[CH:91]=[CH:90][N:89]=[CH:88]1>>[N:87]1([CH2:92][C:93]([NH:1][C@:2]23[CH2:37][CH2:36][C@@H:35]([C:38]([CH3:40])=[CH2:39])[C@@H:3]2[C@@H:4]2[C@@:17]([CH3:20])([CH2:18][CH2:19]3)[C@@:16]3([CH3:21])[C@@H:7]([C@:8]4([CH3:34])[C@@H:13]([CH2:14][CH2:15]3)[C:12]([CH3:23])([CH3:22])[C:11]([C:24]3[CH:25]=[CH:26][C:27]([C:28]([OH:30])=[O:29])=[CH:32][CH:33]=3)=[CH:10][CH2:9]4)[CH2:6][CH2:5]2)=[O:94])[CH:91]=[CH:90][N:89]=[CH:88]1"]}
{"input": "CC(=O)OCC(=O)Cl.CC1=C(C(=O)N[C@@H]2CNC[C@H]2O)C2=NC=NC(C3=CC=C(F)C=C3OCC3CC3)=C2N1.Cl", "output": "CC1=C(C(=O)N[C@@H]2CN(C(=O)CO)C[C@H]2O)C2=NC=NC(C3=CC=C(F)C=C3OCC3CC3)=C2N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[CH:2]1([CH2:5][O:6][C:7]2[CH:12]=[C:11]([F:13])[CH:10]=[CH:9][C:8]=2[C:14]2[C:15]3[NH:22][C:21]([CH3:23])=[C:20]([C:24]([NH:26][C@H:27]4[C@H:31]([OH:32])[CH2:30][NH:29][CH2:28]4)=[O:25])[C:16]=3[N:17]=[CH:18][N:19]=2)[CH2:4][CH2:3]1.C([O:36][CH2:37][C:38](Cl)=[O:39])(=O)C>>[CH:2]1([CH2:5][O:6][C:7]2[CH:12]=[C:11]([F:13])[CH:10]=[CH:9][C:8]=2[C:14]2[C:15]3[NH:22][C:21]([CH3:23])=[C:20]([C:24]([NH:26][C@H:27]4[C@H:31]([OH:32])[CH2:30][N:29]([C:37](=[O:36])[CH2:38][OH:39])[CH2:28]4)=[O:25])[C:16]=3[N:17]=[CH:18][N:19]=2)[CH2:4][CH2:3]1"]}
{"input": "C1=CC=CC=C1.CN(C)C=O.O=C(O)C1=CC=C(CF)C=C1.O=S(Cl)Cl", "output": "O=C(Cl)C1=CC=C(CF)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][CH2:2][C:3]1[CH:11]=[CH:10][C:6]([C:7](O)=[O:8])=[CH:5][CH:4]=1.CN(C)C=O.S(Cl)([Cl:19])=O>C1C=CC=CC=1>[F:1][CH2:2][C:3]1[CH:11]=[CH:10][C:6]([C:7]([Cl:19])=[O:8])=[CH:5][CH:4]=1"]}
{"input": "CC1=CC=C(S(=O)(=O)NN=C2CCCCCCC2)C=C1.CCCCCC.CCN(CC)CCN(CC)CC.CN(C)C=O.O.[Li]CCCC", "output": "O=CC1=CCCCCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1(C)C=CC(S(NN=[C:12]2[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]2)(=O)=O)=CC=1.C([Li])CCC.CN([CH:29]=[O:30])C.O>CCN(CCN(CC)CC)CC.CCCCCC>[C:12]1([CH:29]=[O:30])[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH:19]=1"]}
{"input": "CCOC(=S)SC1=CC=CC(C(=O)O)=C1C.Cl.[Na+].[OH-]", "output": "CC1=C(S)C=CC=C1C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([S:6][C:7]1[C:8]([CH3:16])=[C:9]([CH:13]=[CH:14][CH:15]=1)[C:10]([OH:12])=[O:11])=S)C.[OH-].[Na+].Cl>>[SH:6][C:7]1[C:8]([CH3:16])=[C:9]([CH:13]=[CH:14][CH:15]=1)[C:10]([OH:12])=[O:11]"]}
{"input": "C=CCS.CO.COC1=NN=C(Cl)C(C)=C1C.[NaH]", "output": "C=CCSC1=NN=C(OC)C(C)=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Na].[CH2:2]([SH:5])[CH:3]=[CH2:4].[CH3:6][O:7][C:8]1[N:9]=[N:10][C:11](Cl)=[C:12]([CH3:15])[C:13]=1[CH3:14]>CO>[CH3:6][O:7][C:8]1[N:9]=[N:10][C:11]([S:5][CH2:2][CH:3]=[CH2:4])=[C:12]([CH3:15])[C:13]=1[CH3:14]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=C3C=CC=CC3=C2C2=C3C=CC=CC3=CC=C2P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(=O)[O-].CCOC(C)=O.FC1=CC=C(C2=C(C3=CC=NC(NC4CCCC4)=N3)N3C=CC=C(Cl)C3=N2)C=C1.NC1CCCC1.O.O=C([O-])[O-].[Cs+].[Pd+2]", "output": "FC1=CC=C(C2=C(C3=CC=NC(NC4CCCC4)=N3)N3C=CC=C(NC4CCCC4)C3=N2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:3]2[N:4]([C:8]([C:18]3[CH:23]=[CH:22][N:21]=[C:20]([NH:24][CH:25]4[CH2:29][CH2:28][CH2:27][CH2:26]4)[N:19]=3)=[C:9]([C:11]3[CH:16]=[CH:15][C:14]([F:17])=[CH:13][CH:12]=3)[N:10]=2)[CH:5]=[CH:6][CH:7]=1.C1(P(C2C=CC=CC=2)C2C=CC3C(=CC=CC=3)C=2C2C3C(=CC=CC=3)C=CC=2P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C(=O)([O-])[O-].[Cs+].[Cs+].C(OCC)(=O)C.[CH:88]1([NH2:93])[CH2:92][CH2:91][CH2:90][CH2:89]1>C([O-])(=O)C.[Pd+2].C([O-])(=O)C.O>[CH:88]1([NH:93][C:2]2[C:3]3[N:4]([C:8]([C:18]4[CH:23]=[CH:22][N:21]=[C:20]([NH:24][CH:25]5[CH2:29][CH2:28][CH2:27][CH2:26]5)[N:19]=4)=[C:9]([C:11]4[CH:16]=[CH:15][C:14]([F:17])=[CH:13][CH:12]=4)[N:10]=3)[CH:5]=[CH:6][CH:7]=2)[CH2:92][CH2:91][CH2:90][CH2:89]1"]}
{"input": "C1=CC=C2C(=C1)C=NC1=CC=CC=C12.C1=CC=C2NC=CC2=C1.O=C(Cl)C1CCC1", "output": "O=C(C1CCC1)N1C2=CC=CC=C2C2=CC=CC=C2C1C1=CNC2=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1[C:14]2[C:5](=[N:6][CH:7]=[C:8]3[C:13]=2[CH:12]=[CH:11][CH:10]=[CH:9]3)[CH:4]=[CH:3][CH:2]=1.[CH:15]1([C:19](Cl)=[O:20])[CH2:18][CH2:17][CH2:16]1.[NH:22]1[C:30]2[C:25](=[CH:26][CH:27]=[CH:28][CH:29]=2)[CH:24]=[CH:23]1>>[CH:15]1([C:19]([N:6]2[CH:7]([C:24]3[C:25]4[C:30](=[CH:29][CH:28]=[CH:27][CH:26]=4)[NH:22][CH:23]=3)[C:8]3[C:13](=[CH:12][CH:11]=[CH:10][CH:9]=3)[C:14]3[CH:1]=[CH:2][CH:3]=[CH:4][C:5]2=3)=[O:20])[CH2:18][CH2:17][CH2:16]1"]}
{"input": "CC1=CC(CC(N)C2=NN=NN2CC(C)(C)C)=CC2=C1NN=C2.CN(C)C=O.O=C(C1=NC=CN1)C1=NC=CN1.O=C1NC2=CC=CC=C2CN1C1CCNCC1", "output": "CC1=CC(CC(NC(=O)N2CCC(N3CC4=CC=CC=C4NC3=O)CC2)C2=NN=NN2CC(C)(C)C)=CC2=C1NN=C2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:3]=[C:4]([CH2:11][CH:12]([C:14]2[N:18]([CH2:19][C:20]([CH3:23])([CH3:22])[CH3:21])[N:17]=[N:16][N:15]=2)[NH2:13])[CH:5]=[C:6]2[C:10]=1[NH:9][N:8]=[CH:7]2.[C:24](C1NC=CN=1)(C1NC=CN=1)=[O:25].[NH:36]1[CH2:41][CH2:40][CH:39]([N:42]2[CH2:51][C:50]3[C:45](=[CH:46][CH:47]=[CH:48][CH:49]=3)[NH:44][C:43]2=[O:52])[CH2:38][CH2:37]1>CN(C)C=O>[CH3:1][C:2]1[CH:3]=[C:4]([CH2:11][CH:12]([NH:13][C:24]([N:36]2[CH2:37][CH2:38][CH:39]([N:42]3[CH2:51][C:50]4[C:45](=[CH:46][CH:47]=[CH:48][CH:49]=4)[NH:44][C:43]3=[O:52])[CH2:40][CH2:41]2)=[O:25])[C:14]2[N:18]([CH2:19][C:20]([CH3:23])([CH3:22])[CH3:21])[N:17]=[N:16][N:15]=2)[CH:5]=[C:6]2[C:10]=1[NH:9][N:8]=[CH:7]2"]}
{"input": "CC(C)(O)C1=CC(OCC2=CC=CC=C2)=CC(C(C)(C)O)=C1.OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC(OCC2=CC=CC=C2)=CC(C(O)(C2=CC=CC=C2)C2=CC=CC=C2)=C1", "output": "OC1=CC(C(C2=CC=CC=C2)C2=CC=CC=C2)=CC(C(C2=CC=CC=C2)C2=CC=CC=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC1C=C(C(C)(C)O)C=C(C(C)(C)O)C=1)C1C=CC=CC=1.C([O:30][C:31]1[CH:32]=[C:33]([C:51]([C:59]2[CH:64]=[CH:63][CH:62]=[CH:61][CH:60]=2)([C:53]2[CH:58]=[CH:57][CH:56]=[CH:55][CH:54]=2)O)[CH:34]=[C:35]([C:37]([C:45]2[CH:50]=[CH:49][CH:48]=[CH:47][CH:46]=2)([C:39]2[CH:44]=[CH:43][CH:42]=[CH:41][CH:40]=2)O)[CH:36]=1)C1C=CC=CC=1>>[CH:51]([C:33]1[CH:32]=[C:31]([OH:30])[CH:36]=[C:35]([CH:37]([C:39]2[CH:44]=[CH:43][CH:42]=[CH:41][CH:40]=2)[C:45]2[CH:46]=[CH:47][CH:48]=[CH:49][CH:50]=2)[CH:34]=1)([C:59]1[CH:60]=[CH:61][CH:62]=[CH:63][CH:64]=1)[C:53]1[CH:58]=[CH:57][CH:56]=[CH:55][CH:54]=1"]}
{"input": "NCCCCCCCC(=O)O.O=S(=O)(Cl)C1=CC=C(Br)C=C1.[Na+].[OH-]", "output": "O=C(O)CCCCCCCNS(=O)(=O)C1=CC=C(Br)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][C:9]([OH:11])=[O:10].[Br:12][C:13]1[CH:18]=[CH:17][C:16]([S:19](Cl)(=[O:21])=[O:20])=[CH:15][CH:14]=1>[OH-].[Na+]>[Br:12][C:13]1[CH:18]=[CH:17][C:16]([S:19]([NH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][C:9]([OH:11])=[O:10])(=[O:21])=[O:20])=[CH:15][CH:14]=1"]}
{"input": "CC1=C2OC(C)(CO)CC2C(C)C([N+](=O)[O-])=C1C.CCN(CC)CC.CS(C)=O.Cl.ClCCl.O=C(Cl)C(=O)Cl", "output": "CC1=C2OC(C)(C=O)CC2C(C)C([N+](=O)[O-])=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(Cl)(=O)C(Cl)=O.CS(C)=O.[OH:11][CH2:12][C:13]1([CH3:28])[CH2:17][CH:16]2[CH:18]([CH3:27])[C:19]([N+:24]([O-:26])=[O:25])=[C:20]([CH3:23])[C:21]([CH3:22])=[C:15]2[O:14]1.Cl>C(Cl)Cl.C(N(CC)CC)C>[CH3:28][C:13]1([CH:12]=[O:11])[CH2:17][CH:16]2[CH:18]([CH3:27])[C:19]([N+:24]([O-:26])=[O:25])=[C:20]([CH3:23])[C:21]([CH3:22])=[C:15]2[O:14]1"]}
{"input": "CC#N.CC(=O)O.C[O-].O=C(C1=CC=CS1)C(Br)CC(=O)N1CCC[C@H]1C(=O)O.OC(=S)C1=CC=CC=C1.[Na+]", "output": "O=C(SC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)C1=CC=CS1)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH:2]([C:14](=[O:20])[C:15]1[S:19][CH:18]=[CH:17][CH:16]=1)[CH2:3][C:4]([N:6]1[CH2:13][CH2:12][CH2:11][C@H:7]1[C:8]([OH:10])=[O:9])=[O:5].C(#N)C.C[O-].[Na+].[C:27]([OH:35])(=[S:34])[C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1>C(O)(=O)C>[C:27]([S:34][CH:2]([C:14](=[O:20])[C:15]1[S:19][CH:18]=[CH:17][CH:16]=1)[CH2:3][C:4]([N:6]1[CH2:13][CH2:12][CH2:11][C@H:7]1[C:8]([OH:10])=[O:9])=[O:5])(=[O:35])[C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1"]}
{"input": "CC(C)[C@H](N)CO.N#CC1=C(N)C=CC=C1F", "output": "CC(C)[C@H](N)COC1=CC=CC(N)=C1C#N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C@@H:2]([CH:5]([CH3:7])[CH3:6])[CH2:3][OH:4].[NH2:8][C:9]1[CH:16]=[CH:15][CH:14]=[C:13](F)[C:10]=1[C:11]#[N:12]>>[NH2:8][C:9]1[CH:16]=[CH:15][CH:14]=[C:13]([O:4][CH2:3][C@@H:2]([NH2:1])[CH:5]([CH3:7])[CH3:6])[C:10]=1[C:11]#[N:12]"]}
{"input": "COC(=O)C1=CC(C2=NC(C3=CC=C(Cl)C(Cl)=C3)=CS2)=CC=C1C1=CC=C(C(=O)O)C=C1.NCCN1CCOCC1", "output": "O=C(NCCN1CCOCC1)C1=CC=C(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CS3)C=C2C(=O)O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3]([C:5]1[C:6]([C:24]2[CH:29]=[CH:28][C:27]([C:30](O)=[O:31])=[CH:26][CH:25]=2)=[CH:7][CH:8]=[C:9]([C:11]2[S:12][CH:13]=[C:14]([C:16]3[CH:21]=[CH:20][C:19]([Cl:22])=[C:18]([Cl:23])[CH:17]=3)[N:15]=2)[CH:10]=1)=[O:4].[NH2:33][CH2:34][CH2:35][N:36]1[CH2:41][CH2:40][O:39][CH2:38][CH2:37]1>>[Cl:23][C:18]1[CH:17]=[C:16]([C:14]2[N:15]=[C:11]([C:9]3[CH:10]=[C:5]([C:3]([OH:4])=[O:2])[C:6]([C:24]4[CH:29]=[CH:28][C:27]([C:30](=[O:31])[NH:33][CH2:34][CH2:35][N:36]5[CH2:41][CH2:40][O:39][CH2:38][CH2:37]5)=[CH:26][CH:25]=4)=[CH:7][CH:8]=3)[S:12][CH:13]=2)[CH:21]=[CH:20][C:19]=1[Cl:22]"]}
{"input": "CCCCCC.CCOC(C)=O.CN(C)C=O.CON.Cl.O.O=C(OC1=CC=CC=C1)C1=CC2=C(C=C1OCC1=CC=CC=C1)NC=CC2=O.O=S(Cl)Cl", "output": "CONC(=O)C1=CC2=C(Cl)C=CN=C2C=C1OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["S(Cl)(Cl)=O.CN(C)C=O.[CH2:10]([O:17][C:18]1[CH:27]=[C:26]2[C:21]([C:22](=O)[CH:23]=[CH:24][NH:25]2)=[CH:20][C:19]=1[C:29]([O:31]C1C=CC=CC=1)=O)[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1.[ClH:38].[O:39]([NH2:41])[CH3:40]>C(OCC)(=O)C.CCCCCC.O>[CH3:40][O:39][NH:41][C:29]([C:19]1[CH:20]=[C:21]2[C:26](=[CH:27][C:18]=1[O:17][CH2:10][C:11]1[CH:12]=[CH:13][CH:14]=[CH:15][CH:16]=1)[N:25]=[CH:24][CH:23]=[C:22]2[Cl:38])=[O:31]"]}
{"input": "CCCCC1(C2=CC(O)=CC(O)=C2)SCCS1.CCCCCC.CCOC(C)=O.COC1=CC(OC)=CC(C2(C3CCCC3)SCCS2)=C1", "output": "OC1=CC(O)=CC(C2(C3CCCC3)SCCS2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([C:6]2([C:11]3[CH:16]=[C:15]([O:17]C)[CH:14]=[C:13]([O:19]C)[CH:12]=3)[S:10][CH2:9][CH2:8][S:7]2)[CH2:5][CH2:4][CH2:3][CH2:2]1.C(C1(C2C=C(O)C=C(O)C=2)SCCS1)CCC>CCCCCC.C(OCC)(=O)C>[CH:1]1([C:6]2([C:11]3[CH:12]=[C:13]([OH:19])[CH:14]=[C:15]([OH:17])[CH:16]=3)[S:7][CH2:8][CH2:9][S:10]2)[CH2:2][CH2:3][CH2:4][CH2:5]1"]}
{"input": "C1CCOC1.CCCC1=C(CC2=CC=C(C3=CC=CC=C3C#N)C=C2)C(=O)N([C@H]2CC[C@H](C(=O)O)CC2)C2=NC=NN12.CCOC(=O)Cl.CN1CCOCC1.CO.[BH4-].[Cl-].[NH4+].[Na+]", "output": "CCCC1=C(CC2=CC=C(C3=CC=CC=C3C#N)C=C2)C(=O)N([C@H]2CC[C@H](CO)CC2)C2=NC=NN12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[C:9]1[CH:14]=[CH:13][C:12]([CH2:15][C:16]2[C:17](=[O:37])[N:18]([C@H:28]3[CH2:33][CH2:32][C@H:31]([C:34](O)=[O:35])[CH2:30][CH2:29]3)[C:19]3[N:20]([N:25]=[CH:26][N:27]=3)[C:21]=2[CH2:22][CH2:23][CH3:24])=[CH:11][CH:10]=1)#[N:2].CN1CCOCC1.C(Cl)(=O)OCC.[BH4-].[Na+].[Cl-].[NH4+]>CO.O1CCCC1>[OH:35][CH2:34][C@H:31]1[CH2:30][CH2:29][C@H:28]([N:18]2[C:17](=[O:37])[C:16]([CH2:15][C:12]3[CH:13]=[CH:14][C:9]([C:4]4[C:3]([C:1]#[N:2])=[CH:8][CH:7]=[CH:6][CH:5]=4)=[CH:10][CH:11]=3)=[C:21]([CH2:22][CH2:23][CH3:24])[N:20]3[N:25]=[CH:26][N:27]=[C:19]23)[CH2:33][CH2:32]1"]}
{"input": "CCOC(C)=O.CO.COC1=NC=CC=C1C1=CC(C(C)(C)C)=CC(C#CC2=CC=C(NS(C)(=O)=O)C=C2)=C1N.[H][H].[OH-].[Pd+2]", "output": "COC1=NC=CC=C1C1=CC(C(C)(C)C)=CC(CCC2=CC=C(NS(C)(=O)=O)C=C2)=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:7]([C:8]2[C:9]([O:14][CH3:15])=[N:10][CH:11]=[CH:12][CH:13]=2)=[CH:6][C:5]([C:16]([CH3:19])([CH3:18])[CH3:17])=[CH:4][C:3]=1[C:20]#[C:21][C:22]1[CH:27]=[CH:26][C:25]([NH:28][S:29]([CH3:32])(=[O:31])=[O:30])=[CH:24][CH:23]=1.[H][H]>CCOC(C)=O.CO.[OH-].[OH-].[Pd+2]>[NH2:1][C:2]1[C:7]([C:8]2[C:9]([O:14][CH3:15])=[N:10][CH:11]=[CH:12][CH:13]=2)=[CH:6][C:5]([C:16]([CH3:17])([CH3:18])[CH3:19])=[CH:4][C:3]=1[CH2:20][CH2:21][C:22]1[CH:23]=[CH:24][C:25]([NH:28][S:29]([CH3:32])(=[O:31])=[O:30])=[CH:26][CH:27]=1"]}
{"input": "CC1=C(F)C(=O)N(C2=CC(C(=O)OC(C)C)=C(Cl)C=C2F)C(=O)N1.CN(C)C=O.COS(=O)(=O)OC", "output": "CC1=C(F)C(=O)N(C2=CC(C(=O)OC(C)C)=C(Cl)C=C2F)C(=O)N1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:13]=[C:12]([F:14])[C:11]([N:15]2[C:20](=[O:21])[C:19]([F:22])=[C:18]([CH3:23])[NH:17][C:16]2=[O:24])=[CH:10][C:3]=1[C:4]([O:6][CH:7]([CH3:9])[CH3:8])=[O:5].S(OC)(O[CH3:29])(=O)=O>CN(C)C=O>[Cl:1][C:2]1[CH:13]=[C:12]([F:14])[C:11]([N:15]2[C:20](=[O:21])[C:19]([F:22])=[C:18]([CH3:23])[N:17]([CH3:29])[C:16]2=[O:24])=[CH:10][C:3]=1[C:4]([O:6][CH:7]([CH3:9])[CH3:8])=[O:5]"]}
{"input": "CC(C)(C)[Si](C)(C)OCCNC1=C(N)C=NC2=CC=CN=C12.CCN(CC)CC.CCO.CCOCC(=O)Cl.ClCCl", "output": "CCOCC1=NC2=CN=C3C=CC=NC3=C2N1CCO[Si](C)(C)C(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si:1]([O:8][CH2:9][CH2:10][NH:11][C:12]1[C:21]2[C:16](=[CH:17][CH:18]=[CH:19][N:20]=2)[N:15]=[CH:14][C:13]=1[NH2:22])([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].C(N(CC)CC)C.[CH2:30]([O:32][CH2:33][C:34](Cl)=O)[CH3:31]>C(Cl)Cl.C(O)C>[Si:1]([O:8][CH2:9][CH2:10][N:11]1[C:12]2[C:21]3[N:20]=[CH:19][CH:18]=[CH:17][C:16]=3[N:15]=[CH:14][C:13]=2[N:22]=[C:31]1[CH2:30][O:32][CH2:33][CH3:34])([C:4]([CH3:7])([CH3:5])[CH3:6])([CH3:3])[CH3:2]"]}
{"input": "CI.CN(C)C=O.O=C1NC2=NC=CC=C2N1C1CCN([C@@H]2CC3=C4C2=CC=CC4=CC=C3)CC1.[Cl-].[H-].[NH4+].[Na+]", "output": "CN1C(=O)N(C2CCN([C@@H]3CC4=C5C3=CC=CC5=CC=C4)CC2)C2=CC=CN=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C@H:1]1([N:13]2[CH2:18][CH2:17][CH:16]([N:19]3[C:27]4[C:22](=[N:23][CH:24]=[CH:25][CH:26]=4)[NH:21][C:20]3=[O:28])[CH2:15][CH2:14]2)[C:11]2=[C:12]3[C:7](=[CH:8][CH:9]=[CH:10]2)[CH:6]=[CH:5][CH:4]=[C:3]3[CH2:2]1.[H-].[Na+].[CH3:31]I.[Cl-].[NH4+]>CN(C=O)C>[C@H:1]1([N:13]2[CH2:14][CH2:15][CH:16]([N:19]3[C:27]4[C:22](=[N:23][CH:24]=[CH:25][CH:26]=4)[N:21]([CH3:31])[C:20]3=[O:28])[CH2:17][CH2:18]2)[C:11]2=[C:12]3[C:7](=[CH:8][CH:9]=[CH:10]2)[CH:6]=[CH:5][CH:4]=[C:3]3[CH2:2]1"]}
{"input": "C1COCCO1.COC1CN(C(=O)OC(C)(C)C)CCC1NC(=O)C1=CC=CC=C1.Cl.O.[Na+].[OH-]", "output": "COC1CNCCC1NC(=O)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][CH:3]1[CH:8]([NH:9][C:10]([C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)=[O:11])[CH2:7][CH2:6][N:5](C(OC(C)(C)C)=O)[CH2:4]1.[OH-].[Na+]>Cl.O1CCOCC1.O>[CH3:1][O:2][CH:3]1[CH:8]([NH:9][C:10](=[O:11])[C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)[CH2:7][CH2:6][NH:5][CH2:4]1"]}
{"input": "CC1=C(Cl)C=CC=C1S(=O)(=O)Cl.CC1=CSC(N)=N1", "output": "CC1=CSC(NS(=O)(=O)C2=CC=CC(Cl)=C2C)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[S:3][CH:4]=[C:5]([CH3:7])[N:6]=1.[Cl:8][C:9]1[C:10]([CH3:19])=[C:11]([S:15](Cl)(=[O:17])=[O:16])[CH:12]=[CH:13][CH:14]=1>>[Cl:8][C:9]1[C:10]([CH3:19])=[C:11]([S:15]([NH:1][C:2]2[S:3][CH:4]=[C:5]([CH3:7])[N:6]=2)(=[O:17])=[O:16])[CH:12]=[CH:13][CH:14]=1"]}
{"input": "CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)OCC1=CC=CC=C1.CCOCC.ClCCl.O=C(O)C(F)(F)F", "output": "N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9](=[O:29])[C@H:10]([CH2:19][C:20]1[C:28]2[C:23](=[CH:24][CH:25]=[CH:26][CH:27]=2)[NH:22][CH:21]=1)[NH:11]C(OC(C)(C)C)=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CCOCC.[C:35]([OH:41])([C:37]([F:40])([F:39])[F:38])=[O:36]>C(Cl)Cl>[NH2:11][C@H:10]([C:9]([O:8][CH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1)=[O:29])[CH2:19][C:20]1[C:28]2[C:23](=[CH:24][CH:25]=[CH:26][CH:27]=2)[NH:22][CH:21]=1.[F:38][C:37]([C:35]([OH:41])=[O:36])([F:40])[F:39]"]}
{"input": "CC1=CC=CC=C1C(CC(=O)C1=CN(C)C(=O)C=C1)C1=CC=C(C(=O)NC(C)(C)CO)C=C1.Cl.NO.O=C([O-])O.[Na+]", "output": "CC1=CC=CC=C1C(C/C(=N\\O)C1=CN(C)C(=O)C=C1)C1=CC=C(C(=O)NC(C)(C)CO)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH2:2][C:3]([NH:6][C:7](=[O:33])[C:8]1[CH:13]=[CH:12][C:11]([CH:14]([C:26]2[CH:31]=[CH:30][CH:29]=[CH:28][C:27]=2[CH3:32])[CH2:15][C:16]([C:18]2[CH:23]=[CH:22][C:21](=[O:24])[N:20]([CH3:25])[CH:19]=2)=O)=[CH:10][CH:9]=1)([CH3:5])[CH3:4].Cl.[NH2:35][OH:36].C(=O)([O-])O.[Na+]>>[OH:1][CH2:2][C:3]([NH:6][C:7](=[O:33])[C:8]1[CH:13]=[CH:12][C:11]([CH:14]([C:26]2[CH:31]=[CH:30][CH:29]=[CH:28][C:27]=2[CH3:32])[CH2:15]/[C:16](=[N:35]\\[OH:36])/[C:18]2[CH:23]=[CH:22][C:21](=[O:24])[N:20]([CH3:25])[CH:19]=2)=[CH:10][CH:9]=1)([CH3:5])[CH3:4]"]}
{"input": "CC(=O)O.CN1CCN(C)C1=O.CO.Cl.NC1=NNC2=NC=NC(NC3=CC=CC(Cl)=C3)=C12.O=CC1=CC=C(C2=NN=NN2)C=C1.[BH3-]C#N.[Na+]", "output": "ClC1=CC=CC(NC2=NC=NC3=C2C(NCC2=CC=C(C4=NN=NN4)C=C2)=NN3)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:10]2[C:5](=[N:6][CH:7]=[N:8][C:9]=2[NH:11][C:12]2[CH:17]=[CH:16][CH:15]=[C:14]([Cl:18])[CH:13]=2)[NH:4][N:3]=1.[NH:19]1[C:23]([C:24]2[CH:31]=[CH:30][C:27]([CH:28]=O)=[CH:26][CH:25]=2)=[N:22][N:21]=[N:20]1.[BH3-]C#N.[Na+].Cl>CN1C(=O)N(C)CC1.CO.C(O)(=O)C>[Cl:18][C:14]1[CH:13]=[C:12]([NH:11][C:9]2[N:8]=[CH:7][N:6]=[C:5]3[NH:4][N:3]=[C:2]([NH:1][CH2:28][C:27]4[CH:26]=[CH:25][C:24]([C:23]5[NH:19][N:20]=[N:21][N:22]=5)=[CH:31][CH:30]=4)[C:10]=23)[CH:17]=[CH:16][CH:15]=1"]}
{"input": "CCOC1=CC(SC2=CC=C(C)C=C2)=C(OCC)C=C1[N+]#N.O.O=S(=O)(O)C(F)(F)C(F)C(F)(F)F.[Cl-]", "output": "O=S(=O)([O-])C(F)(F)C(F)C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl-].[CH2:2]([O:4][C:5]1[CH:10]=[C:9]([S:11][C:12]2[CH:17]=[CH:16][C:15]([CH3:18])=[CH:14][CH:13]=2)[C:8]([O:19][CH2:20][CH3:21])=[CH:7][C:6]=1[N+:22]#[N:23])[CH3:3].[F:24][C:25]([F:36])([S:32]([OH:35])(=[O:34])=[O:33])[CH:26]([F:31])[C:27]([F:30])([F:29])[F:28]>O>[F:36][C:25]([F:24])([S:32]([O-:35])(=[O:33])=[O:34])[CH:26]([F:31])[C:27]([F:28])([F:30])[F:29].[CH2:2]([O:4][C:5]1[CH:10]=[C:9]([S:11][C:12]2[CH:13]=[CH:14][C:15]([CH3:18])=[CH:16][CH:17]=2)[C:8]([O:19][CH2:20][CH3:21])=[CH:7][C:6]=1[N+:22]#[N:23])[CH3:3]"]}
{"input": "CCN(C(C)C)C(C)C.CCNC1(C(N)=O)CNC1.CCO.O=C1NN=C2C(C3=CC=C(Cl)C=C3)=C(C3=CC=C(Cl)C=C3)N=C(Cl)N12", "output": "CCNC1(C(N)=O)CN(C2=NC(C3=CC=C(Cl)C=C3)=C(C3=CC=C(Cl)C=C3)C3=NNC(=O)N23)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH:3][C:4]1([C:8]([NH2:10])=[O:9])[CH2:7][NH:6][CH2:5]1)[CH3:2].C(N(CC)C(C)C)(C)C.Cl[C:21]1[N:26]2[C:27](=[O:30])[NH:28][N:29]=[C:25]2[C:24]([C:31]2[CH:36]=[CH:35][C:34]([Cl:37])=[CH:33][CH:32]=2)=[C:23]([C:38]2[CH:43]=[CH:42][C:41]([Cl:44])=[CH:40][CH:39]=2)[N:22]=1>CCO>[Cl:44][C:41]1[CH:42]=[CH:43][C:38]([C:23]2[N:22]=[C:21]([N:6]3[CH2:7][C:4]([NH:3][CH2:1][CH3:2])([C:8]([NH2:10])=[O:9])[CH2:5]3)[N:26]3[C:27](=[O:30])[NH:28][N:29]=[C:25]3[C:24]=2[C:31]2[CH:36]=[CH:35][C:34]([Cl:37])=[CH:33][CH:32]=2)=[CH:39][CH:40]=1"]}
{"input": "CC#N.CC(C)(C)OC(=O)N1CC=C(C2=NC3=C(C4=CN=C5C=CC=CC5=C4)C=NN3C(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)=C2)CC1.O=C1CCC(=O)N1Br", "output": "NC1=C(Br)C(C2=CCNCC2)=NC2=C(C3=CN=C4C=CC=CC4=C3)C=NN12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[Si](C)(C)CCOC[N:7](COCC[Si](C)(C)C)[C:8]1[N:13]2[N:14]=[CH:15][C:16]([C:17]3[CH:18]=[N:19][C:20]4[C:25]([CH:26]=3)=[CH:24][CH:23]=[CH:22][CH:21]=4)=[C:12]2[N:11]=[C:10]([C:27]2[CH2:32][CH2:31][N:30](C(OC(C)(C)C)=O)[CH2:29][CH:28]=2)[CH:9]=1.[Br:50]N1C(=O)CCC1=O>C(#N)C>[Br:50][C:9]1[C:10]([C:27]2[CH2:32][CH2:31][NH:30][CH2:29][CH:28]=2)=[N:11][C:12]2[N:13]([N:14]=[CH:15][C:16]=2[C:17]2[CH:18]=[N:19][C:20]3[C:25]([CH:26]=2)=[CH:24][CH:23]=[CH:22][CH:21]=3)[C:8]=1[NH2:7]"]}
{"input": "CC(C)(C)ON=C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.COC1=CC=CC(N=C=O)=C1.COCCN", "output": "COCCNC(=O)[C@@H]1CC(=NOC(C)(C)C)CN1C(=O)NC1=CC=CC(OC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O[C:6]([N:8]1[CH2:12][C:11](=[N:13][O:14][C:15]([CH3:18])([CH3:17])[CH3:16])[CH2:10][C@H:9]1[C:19]([OH:21])=O)=[O:7])(C)(C)C.[N:22]([C:25]1[CH:30]=[CH:29][CH:28]=[C:27]([O:31][CH3:32])[CH:26]=1)=C=O.[CH3:33][O:34][CH2:35][CH2:36][NH2:37]>>[C:15]([O:14][N:13]=[C:11]1[CH2:12][N:8]([C:6]([NH:22][C:25]2[CH:30]=[CH:29][CH:28]=[C:27]([O:31][CH3:32])[CH:26]=2)=[O:7])[C@H:9]([C:19]([NH:37][CH2:36][CH2:35][O:34][CH3:33])=[O:21])[CH2:10]1)([CH3:16])([CH3:17])[CH3:18]"]}
{"input": "CC(C)C1=NN(C2=NC=C(Cl)C=C2Cl)C(N)=C1C#N.O=S(=O)(O)O.[Na+].[OH-]", "output": "CC(C)C1=NN(C2=NC=C(Cl)C=C2Cl)C(N)=C1C(N)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:6]([C:7]2[C:12]([Cl:13])=[CH:11][C:10]([Cl:14])=[CH:9][N:8]=2)[N:5]=[C:4]([CH:15]([CH3:17])[CH3:16])[C:3]=1[C:18]#[N:19].[OH-:20].[Na+]>OS(O)(=O)=O>[NH2:1][C:2]1[N:6]([C:7]2[C:12]([Cl:13])=[CH:11][C:10]([Cl:14])=[CH:9][N:8]=2)[N:5]=[C:4]([CH:15]([CH3:17])[CH3:16])[C:3]=1[C:18]([NH2:19])=[O:20]"]}
{"input": "CC(C)=CCCCCl.CN(C)C=O.CN1C=NC2=C1C(=O)NC(=O)N2C.O=C([O-])[O-].[K+]", "output": "CC(C)=CCCCN1C(=O)C2=C(N=CN2C)N(C)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[C:10]2[N:9]=[CH:8][N:7]([CH3:11])[C:6]=2[C:5](=[O:12])[NH:4][C:3]1=[O:13].Cl[CH2:15][CH2:16][CH2:17][CH:18]=[C:19]([CH3:21])[CH3:20].C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O>[CH3:1][N:2]1[C:10]2[N:9]=[CH:8][N:7]([CH3:11])[C:6]=2[C:5](=[O:12])[N:4]([CH2:15][CH2:16][CH2:17][CH:18]=[C:19]([CH3:21])[CH3:20])[C:3]1=[O:13]"]}
{"input": "C1CCOC1.CC#CCCC(C)(/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)OC1CCCCO1.CC(=O)O.O", "output": "CC#CCCC(C)(O)/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\\CCCC(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C@H:2]1[C@H:15](/[CH:16]=[CH:17]/[C:18]([CH3:31])([O:24]C2CCCCO2)[CH2:19][CH2:20][C:21]#[C:22][CH3:23])[C@@H:5]([CH2:6]/[CH:7]=[CH:8]\\[CH2:9][CH2:10][CH2:11][C:12]([OH:14])=[O:13])[C:4](=[O:32])[CH2:3]1>C(O)(=O)C.O.C1COCC1>[CH3:1][C@H:2]1[C@H:15](/[CH:16]=[CH:17]/[C:18]([CH3:31])([OH:24])[CH2:19][CH2:20][C:21]#[C:22][CH3:23])[C@@H:5]([CH2:6]/[CH:7]=[CH:8]\\[CH2:9][CH2:10][CH2:11][C:12]([OH:14])=[O:13])[C:4](=[O:32])[CH2:3]1"]}
{"input": "CS(C)=O.FC1=CC=CC=C1CCl.O.O=C([O-])[O-].O=C1NCCN1.[K+]", "output": "O=C1NCCN1CC1=CC=CC=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH2:5][CH2:4][NH:3][C:2]1=[O:6].C([O-])([O-])=O.[K+].[K+].[F:13][C:14]1[CH:21]=[CH:20][CH:19]=[CH:18][C:15]=1[CH2:16]Cl.O>CS(C)=O>[F:13][C:14]1[CH:21]=[CH:20][CH:19]=[CH:18][C:15]=1[CH2:16][N:1]1[CH2:5][CH2:4][NH:3][C:2]1=[O:6]"]}
{"input": "C1=CN=C(N2N=NC3=CN=CC=C32)C=N1.C1CCOC1.C[Mg+].O=C(Cl)C1=CC=CC(C(F)(F)F)=C1Cl.O=C([O-])O.[Br-].[Na+]", "output": "CC1C2=C(C=CN1C(=O)C1=CC=CC(C(F)(F)F)=C1Cl)N(C1=CN=CC=N1)N=N2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1[CH:6]=[CH:5][N:4]=[CH:3][C:2]=1[N:7]1[C:15]2[CH:14]=[CH:13][N:12]=[CH:11][C:10]=2[N:9]=[N:8]1.[Cl:16][C:17]1[C:25]([C:26]([F:29])([F:28])[F:27])=[CH:24][CH:23]=[CH:22][C:18]=1[C:19](Cl)=[O:20].C[Mg+].[Br-].[C:33]([O-])(O)=O.[Na+]>C1COCC1>[Cl:16][C:17]1[C:25]([C:26]([F:29])([F:28])[F:27])=[CH:24][CH:23]=[CH:22][C:18]=1[C:19]([N:12]1[CH:13]=[CH:14][C:15]2[N:7]([C:2]3[CH:3]=[N:4][CH:5]=[CH:6][N:1]=3)[N:8]=[N:9][C:10]=2[CH:11]1[CH3:33])=[O:20]"]}
{"input": "C1=CC=NC=C1.C1COC2(CCNCC2)OC1.CCOC(=O)C1=CC2=CC(F)=C(Cl)N=C2N(C2=CC=C(F)C=C2F)C1", "output": "O=C(O)C1=CC2=CC(F)=C(N3CCC4(CC3)OCCCO4)N=C2N(C2=CC=C(F)C=C2F)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[C:6]2([CH2:11][CH2:10][NH:9][CH2:8][CH2:7]2)[O:5][CH2:4][CH2:3][CH2:2]1.C([O:14][C:15]([C:17]1[CH2:18][N:19]([C:29]2[CH:34]=[CH:33][C:32]([F:35])=[CH:31][C:30]=2[F:36])[C:20]2[C:25]([CH:26]=1)=[CH:24][C:23]([F:27])=[C:22](Cl)[N:21]=2)=[O:16])C>N1C=CC=CC=1>[O:1]1[C:6]2([CH2:11][CH2:10][N:9]([C:22]3[N:21]=[C:20]4[C:25]([CH:26]=[C:17]([C:15]([OH:16])=[O:14])[CH2:18][N:19]4[C:29]4[CH:34]=[CH:33][C:32]([F:35])=[CH:31][C:30]=4[F:36])=[CH:24][C:23]=3[F:27])[CH2:8][CH2:7]2)[O:5][CH2:4][CH2:3][CH2:2]1"]}
{"input": "B1C2CCCC1CCC2.C1CCOC1.C=CCN1C=CC2=CC(C=O)=CC=C21.CCOCC.[Na+].[OH-]", "output": "O=CC1=CC=C2C(=C1)C=CN2CCCO", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:4]1[C:12]2[C:7](=[CH:8][C:9]([CH:13]=[O:14])=[CH:10][CH:11]=2)[CH:6]=[CH:5]1)[CH:2]=[CH2:3].B1C2CCCC1CCC2.[OH-:24].[Na+]>C1COCC1.C(OCC)C>[OH:24][CH2:3][CH2:2][CH2:1][N:4]1[C:12]2[C:7](=[CH:8][C:9]([CH:13]=[O:14])=[CH:10][CH:11]=2)[CH:6]=[CH:5]1"]}
{"input": "Br[Mg]C1CCOCC1.C1CCOC1.CC(=O)/C=C(/C)[O-].CN1CCCC1=O.ClC1=NC=CN=C1OC1=CC=C(NC2=NC3=CC=CC=C3S2)C=C1.[Fe+3]", "output": "C1=CC=C2SC(NC3=CC=C(OC4=NC=CN=C4C4CCOCC4)C=C3)=NC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:3]([O:8][C:9]2[CH:14]=[CH:13][C:12]([NH:15][C:16]3[S:17][C:18]4[CH:24]=[CH:23][CH:22]=[CH:21][C:19]=4[N:20]=3)=[CH:11][CH:10]=2)=[N:4][CH:5]=[CH:6][N:7]=1.[O:25]1[CH2:30][CH2:29][CH:28]([Mg]Br)[CH2:27][CH2:26]1>C1COCC1.CN1C(=O)CCC1.C/C(/[O-])=C/C(C)=O.C/C(/[O-])=C/C(C)=O.C/C(/[O-])=C/C(C)=O.[Fe+3]>[O:25]1[CH2:30][CH2:29][CH:28]([C:2]2[C:3]([O:8][C:9]3[CH:14]=[CH:13][C:12]([NH:15][C:16]4[S:17][C:18]5[CH:24]=[CH:23][CH:22]=[CH:21][C:19]=5[N:20]=4)=[CH:11][CH:10]=3)=[N:4][CH:5]=[CH:6][N:7]=2)[CH2:27][CH2:26]1"]}
{"input": "CC1=CC=C(S(=O)(=O)N2C=CC3=C(C(NC(=O)C(F)(F)F)C4=NC5=CC(C#N)=CC=C5N4COCC[Si](C)(C)C)C(C)=CC(C)=C32)C=C1.CC1=CC=C(S(=O)(=O)N2C=CC3=C(C(NC(=O)C(F)(F)F)C4=NC5=CC=C(C#N)C=C5N4COCC[Si](C)(C)C)C(C)=CC(C)=C32)C=C1", "output": "CC1=CC(C)=C2NC=CC2=C1C(N)C1=NC2=CC(C#N)=CC=C2N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH:48]=[CH:47][C:6]2[N:7](COCC[Si](C)(C)C)[C:8]([CH:10]([C:18]3[C:26]([CH3:27])=[CH:25][C:24]([CH3:28])=[C:23]4[C:19]=3[CH:20]=[CH:21][N:22]4S(C3C=CC(C)=CC=3)(=O)=O)[NH:11]C(=O)C(F)(F)F)=[N:9][C:5]=2[CH:4]=1)#[N:2].C(C1C=CC2N=C(C(C3C(C)=CC(C)=C4C=3C=CN4S(C3C=CC(C)=CC=3)(=O)=O)NC(=O)C(F)(F)F)N(COCC[Si](C)(C)C)C=2C=1)#N>>[NH2:11][CH:10]([C:18]1[C:26]([CH3:27])=[CH:25][C:24]([CH3:28])=[C:23]2[C:19]=1[CH:20]=[CH:21][NH:22]2)[C:8]1[NH:7][C:6]2[CH:47]=[CH:48][C:3]([C:1]#[N:2])=[CH:4][C:5]=2[N:9]=1"]}
{"input": "C1CCOC1.CCOC(=O)C1=C(O)N(C2=CC=CC=C2N)N=C1.S=C(N1C=CN=C1)N1C=CN=C1", "output": "CCOC(=O)C1=CN2C(=S)NC3=CC=CC=C3N2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:12]([OH:13])=[C:11]([C:14]([O:16][CH2:17][CH3:18])=[O:15])[CH:10]=[N:9]1.[C:19](N1C=CN=C1)(N1C=CN=C1)=[S:20]>O1CCCC1>[O:13]=[C:12]1[N:8]2[C:3]3[CH:4]=[CH:5][CH:6]=[CH:7][C:2]=3[NH:1][C:19](=[S:20])[N:9]2[CH:10]=[C:11]1[C:14]([O:16][CH2:17][CH3:18])=[O:15]"]}
{"input": "COC1=CC=C(CNCC2=CC=C(OC)C=C2)C=C1.O=[N+]([O-])C1=C(NO)C=CN=C1Cl", "output": "COC1=CC=C(CN(CC2=CC=C(OC)C=C2)C2=NC=CC(NO)=C2[N+](=O)[O-])C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:7]([N+:8]([O-:10])=[O:9])=[C:6]([NH:11][OH:12])[CH:5]=[CH:4][N:3]=1.[CH3:13][O:14][C:15]1[CH:31]=[CH:30][C:18]([CH2:19][NH:20][CH2:21][C:22]2[CH:27]=[CH:26][C:25]([O:28][CH3:29])=[CH:24][CH:23]=2)=[CH:17][CH:16]=1>>[CH3:29][O:28][C:25]1[CH:24]=[CH:23][C:22]([CH2:21][N:20]([CH2:19][C:18]2[CH:30]=[CH:31][C:15]([O:14][CH3:13])=[CH:16][CH:17]=2)[C:2]2[C:7]([N+:8]([O-:10])=[O:9])=[C:6]([NH:11][OH:12])[CH:5]=[CH:4][N:3]=2)=[CH:27][CH:26]=1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C=CCN(C)C[C@@H](C)OC1=CC=CC2=NC=NC(NC3=CC=C(OC4=CC=C(C)N=C4)C(C)=C3)=C12.CC#N.O.[Cl-].[Rh]", "output": "CNC[C@@H](C)OC1=CC=CC2=NC=NC(NC3=CC=C(OC4=CC=C(C)N=C4)C(C)=C3)=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:4](C)[CH2:5][C@@H:6]([CH3:34])[O:7][C:8]1[CH:17]=[CH:16][CH:15]=[C:14]2[C:9]=1[C:10]([NH:18][C:19]1[CH:24]=[CH:23][C:22]([O:25][C:26]3[CH:27]=[N:28][C:29]([CH3:32])=[CH:30][CH:31]=3)=[C:21]([CH3:33])[CH:20]=1)=[N:11][CH:12]=[N:13]2)C=C>C(#N)C.O.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.[Cl-].[Rh]>[CH3:34][C@@H:6]([O:7][C:8]1[CH:17]=[CH:16][CH:15]=[C:14]2[C:9]=1[C:10]([NH:18][C:19]1[CH:24]=[CH:23][C:22]([O:25][C:26]3[CH:27]=[N:28][C:29]([CH3:32])=[CH:30][CH:31]=3)=[C:21]([CH3:33])[CH:20]=1)=[N:11][CH:12]=[N:13]2)[CH2:5][NH:4][CH3:1]"]}
{"input": "CC(C)CS(=O)(=O)N1CCC2(CCN(C3=CC=C(C(O)C(F)(F)F)C=C3)C2=O)CC1.CC(C)CS(=O)(=O)N1CCC2(CCNC2=O)CC1.OC(C1=CC=C(Br)C=C1)C(F)F", "output": "CC(C)CS(=O)(=O)N1CCC2(CCN(C3=CC=C(C(O)C(F)F)C=C3)C2=O)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(S(N1CCC2(C(=O)NCC2)CC1)(=O)=O)C(C)C.[CH2:19]([S:23]([N:26]1[CH2:48][CH2:47][C:29]2([C:33](=[O:34])[N:32]([C:35]3[CH:40]=[CH:39][C:38]([CH:41]([OH:46])[C:42](F)([F:44])[F:43])=[CH:37][CH:36]=3)[CH2:31][CH2:30]2)[CH2:28][CH2:27]1)(=[O:25])=[O:24])[CH:20]([CH3:22])[CH3:21].BrC1C=CC(C(O)C(F)F)=CC=1>>[F:44][CH:42]([F:43])[CH:41]([C:38]1[CH:37]=[CH:36][C:35]([N:32]2[CH2:31][CH2:30][C:29]3([CH2:47][CH2:48][N:26]([S:23]([CH2:19][CH:20]([CH3:22])[CH3:21])(=[O:24])=[O:25])[CH2:27][CH2:28]3)[C:33]2=[O:34])=[CH:40][CH:39]=1)[OH:46]"]}
{"input": "CC[C@@H]1C(=O)N(C)C2=CC(F)=CC=C2N1C(=O)C1=CC=C(OC)C=C1.CC[C@H]1C(=O)NC2=CC(F)=CC=C2N1S(=O)(=O)C1=CC=C(OC)C=C1.CI", "output": "CC[C@H]1C(=O)N(C)C2=CC(F)=CC=C2N1S(=O)(=O)C1=CC=C(OC)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C@@H:3]1[N:12]([S:13]([C:16]2[CH:21]=[CH:20][C:19]([O:22][CH3:23])=[CH:18][CH:17]=2)(=[O:15])=[O:14])[C:11]2[C:6](=[CH:7][C:8]([F:24])=[CH:9][CH:10]=2)[NH:5][C:4]1=[O:25])[CH3:2].IC.[CH2:28]([C@H]1N(C(=O)C2C=CC(OC)=CC=2)C2C(=CC(F)=CC=2)N(C)C1=O)C>>[CH2:1]([C@@H:3]1[N:12]([S:13]([C:16]2[CH:21]=[CH:20][C:19]([O:22][CH3:23])=[CH:18][CH:17]=2)(=[O:14])=[O:15])[C:11]2[C:6](=[CH:7][C:8]([F:24])=[CH:9][CH:10]=2)[N:5]([CH3:28])[C:4]1=[O:25])[CH3:2]"]}
{"input": "COC1=CC=C(B(O)O)C=N1.O=C(O)[C@@H]1CCCC[C@@H]1C1=NC2=CC(OCC3=NC4=CC=CC=C4S3)=CC=C2N1CC1=CC=C(Br)C=C1", "output": "COC1=CC=C(C2=CC=C(CN3C([C@H]4CCCC[C@H]4C(=O)O)=NC4=CC(OCC5=NC6=CC=CC=C6S5)=CC=C43)C=C2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[S:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[C:2]1[CH2:10][O:11][C:12]1[CH:37]=[CH:36][C:15]2[N:16]([CH2:28][C:29]3[CH:34]=[CH:33][C:32](Br)=[CH:31][CH:30]=3)[C:17]([C@H:19]3[CH2:24][CH2:23][CH2:22][CH2:21][C@H:20]3[C:25]([OH:27])=[O:26])=[N:18][C:14]=2[CH:13]=1.[CH3:38][O:39][C:40]1[N:45]=[CH:44][C:43](B(O)O)=[CH:42][CH:41]=1>>[S:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[C:2]1[CH2:10][O:11][C:12]1[CH:37]=[CH:36][C:15]2[N:16]([CH2:28][C:29]3[CH:34]=[CH:33][C:32]([C:43]4[CH:44]=[N:45][C:40]([O:39][CH3:38])=[CH:41][CH:42]=4)=[CH:31][CH:30]=3)[C:17]([C@H:19]3[CH2:24][CH2:23][CH2:22][CH2:21][C@H:20]3[C:25]([OH:27])=[O:26])=[N:18][C:14]=2[CH:13]=1"]}
{"input": "C#CC(C)(O)C1=NC=CS1.C#CC(C)(O)C1=NOC(C)=C1.NC1=NC=CC(N2N=C(C(=O)N3CCOCC3)C3=CC=C(Br)C=C32)=N1", "output": "CC1=CC(C(C)(O)C#CC2=CC=C3C(C(=O)N4CCOCC4)=NN(C4=CC=NC(N)=N4)C3=C2)=NO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:10]=[C:9]2[C:5]([C:6]([C:18]([N:20]3[CH2:25][CH2:24][O:23][CH2:22][CH2:21]3)=[O:19])=[N:7][N:8]2[C:11]2[CH:16]=[CH:15][N:14]=[C:13]([NH2:17])[N:12]=2)=[CH:4][CH:3]=1.S1C=CN=C1C(O)(C#C)C.[CH3:36][C:37]1[O:41][N:40]=[C:39]([C:42]([OH:46])([C:44]#[CH:45])[CH3:43])[CH:38]=1>>[NH2:17][C:13]1[N:12]=[C:11]([N:8]2[C:9]3[C:5](=[CH:4][CH:3]=[C:2]([C:45]#[C:44][C:42]([C:39]4[CH:38]=[C:37]([CH3:36])[O:41][N:40]=4)([OH:46])[CH3:43])[CH:10]=3)[C:6]([C:18]([N:20]3[CH2:25][CH2:24][O:23][CH2:22][CH2:21]3)=[O:19])=[N:7]2)[CH:16]=[CH:15][N:14]=1"]}
{"input": "CC(=O)C(CC(NC(=O)OC(C)(C)C)C(=O)OC(C)C)C1=C(F)C=CC(F)=C1F.CC(C)N.CS(C)=O", "output": "C[C@H]1NC(=O)C(NC(=O)OC(C)(C)C)C[C@H]1C1=C(F)C=CC(F)=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([NH:8][CH:9]([CH2:16][CH:17]([C:21]1[C:26]([F:27])=[CH:25][CH:24]=[C:23]([F:28])[C:22]=1[F:29])[C:18](=O)[CH3:19])[C:10](OC(C)C)=[O:11])=[O:7])([CH3:4])([CH3:3])[CH3:2].C([NH2:33])(C)C>CS(C)=O>[CH3:19][C@H:18]1[NH:33][C:10](=[O:11])[CH:9]([NH:8][C:6](=[O:7])[O:5][C:1]([CH3:4])([CH3:3])[CH3:2])[CH2:16][C@H:17]1[C:21]1[C:26]([F:27])=[CH:25][CH:24]=[C:23]([F:28])[C:22]=1[F:29]"]}
{"input": "C1CCOC1.C=C(C)CCl.CC(C)C(=O)CCN[C@@H](C)C1=CC=C(Br)C=C1.II", "output": "C=C(C)CC(O)(CCN[C@@H](C)C1=CC=C(Br)C=C1)C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["II.Cl[CH2:4][C:5]([CH3:7])=[CH2:6].[Br:8][C:9]1[CH:14]=[CH:13][C:12]([C@@H:15]([NH:17][CH2:18][CH2:19][C:20](=[O:24])[CH:21]([CH3:23])[CH3:22])[CH3:16])=[CH:11][CH:10]=1>O1CCCC1>[Br:8][C:9]1[CH:10]=[CH:11][C:12]([C@@H:15]([NH:17][CH2:18][CH2:19][C:20]([OH:24])([CH2:6][C:5]([CH3:7])=[CH2:4])[CH:21]([CH3:23])[CH3:22])[CH3:16])=[CH:13][CH:14]=1"]}
{"input": "C[C@@H](NC1=NC(Br)=CN=C1N)C1=CC=CC=C1.C[C@@H](NC1=NC=CN=C1N)C1=CC=CC=C1.O=CO.[Pd]", "output": "C[C@H](C1=CC=CC=C1)N1C(=O)NC2=NC=CN=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C@H:7]([NH:9][C:10]2[C:15]([NH2:16])=[N:14][CH:13]=[CH:12][N:11]=2)[CH3:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.Br[C:18]1[N:23]=[C:22]([NH:24][C@@H:25]([C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=2)[CH3:26])[C:21]([NH2:33])=[N:20][CH:19]=1.[CH:34](O)=[O:35]>[Pd]>[C:1]1([C@H:7]([N:9]2[C:10]3=[N:11][CH:12]=[CH:13][N:14]=[C:15]3[NH:16][C:34]2=[O:35])[CH3:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:27]1([C@H:25]([NH:24][C:22]2[C:21]([NH2:33])=[N:20][CH:19]=[CH:18][N:23]=2)[CH3:26])[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1"]}
{"input": "C[C@H](NC1=NC(Br)=CN=C1N)C1=CC=CC=C1.C[C@H](NC1=NC=CN=C1N)C1=CC=CC=C1.O=CO.[Pd]", "output": "C[C@@H](C1=CC=CC=C1)N1C(=O)NC2=NC=CN=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C@@H:7]([NH:9][C:10]2[C:15]([NH2:16])=[N:14][CH:13]=[CH:12][N:11]=2)[CH3:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.Br[C:18]1[N:23]=[C:22]([NH:24][C@H:25]([C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=2)[CH3:26])[C:21]([NH2:33])=[N:20][CH:19]=1.[CH:34](O)=[O:35]>[Pd]>[C:1]1([C@@H:7]([N:9]2[C:10]3=[N:11][CH:12]=[CH:13][N:14]=[C:15]3[NH:16][C:34]2=[O:35])[CH3:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:27]1([C@@H:25]([NH:24][C:22]2[C:21]([NH2:33])=[N:20][CH:19]=[CH:18][N:23]=2)[CH3:26])[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1"]}
{"input": "CCOC(=O)C(OS(=O)(=O)C(F)(F)F)C(C)C.COC1=CNC(=O)C=C1C1=CC(Cl)=CC=C1C#N.[H-].[Na+]", "output": "CCOC(=O)C(C(C)C)N1C=C(OC)C(C2=CC(Cl)=CC=C2C#N)=CC1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[C:4]([C:10]2[C:15]([O:16][CH3:17])=[CH:14][NH:13][C:12](=[O:18])[CH:11]=2)[CH:3]=1.[H-].[Na+].[CH3:21][CH:22]([CH3:37])[CH:23](OS(C(F)(F)F)(=O)=O)[C:24]([O:26][CH2:27][CH3:28])=[O:25]>>[Cl:1][C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[C:4]([C:10]2[C:15]([O:16][CH3:17])=[CH:14][N:13]([CH:23]([CH:22]([CH3:37])[CH3:21])[C:24]([O:26][CH2:27][CH3:28])=[O:25])[C:12](=[O:18])[CH:11]=2)[CH:3]=1"]}
{"input": "COC1=CC=C(C(C)=O)C(N)=C1C.COC1=CC=C(C(C)=O)C(NC(=O)C2=NC(C(C)C)=CS2)=C1.O=C(O)C1=NC(C(F)(F)F)=CS1", "output": "COC1=CC=C(C(C)=O)C(NC(=O)C2=NC(C(F)(F)F)=CS2)=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:12])([F:11])[C:3]1[N:4]=[C:5]([C:8]([OH:10])=O)[S:6][CH:7]=1.[NH2:13][C:14]1[C:19]([CH3:20])=[C:18]([O:21][CH3:22])[CH:17]=[CH:16][C:15]=1[C:23](=[O:25])[CH3:24].C(C1C=CC(OC)=CC=1NC(C1SC=C(C(C)C)N=1)=O)(=O)C>>[C:23]([C:15]1[C:14]([NH:13][C:8]([C:5]2[S:6][CH:7]=[C:3]([C:2]([F:1])([F:12])[F:11])[N:4]=2)=[O:10])=[C:19]([CH3:20])[C:18]([O:21][CH3:22])=[CH:17][CH:16]=1)(=[O:25])[CH3:24]"]}
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{"input": "C1=CCCCC1.CCCCCCCCCN1CCN(CC2=CC=CC=C2)CC1.CCO.[OH-].[Pd+2]", "output": "CCCCCCCCCN1CCNCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([N:8]1[CH2:13][CH2:12][N:11]([CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH3:22])[CH2:10][CH2:9]1)C1C=CC=CC=1.C1CCCCC=1>C(O)C.[OH-].[OH-].[Pd+2]>[CH2:14]([N:11]1[CH2:10][CH2:9][NH:8][CH2:13][CH2:12]1)[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH3:22]"]}
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{"input": "C1CCOC1.COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.C[Si](C)(C)[N-][Si](C)(C)C.ICCCCI.[Li+]", "output": "COC(=O)[C@@H](CCCCI)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([NH:8][C@H:9]([C:16]([O:18][CH3:19])=[O:17])[CH2:10][CH2:11][C:12]([O:14][CH3:15])=[O:13])([O:3][C:4]([CH3:7])([CH3:6])[CH3:5])=[O:2].C[Si]([N-][Si](C)(C)C)(C)C.[Li+].[I:30][CH2:31][CH2:32][CH2:33][CH2:34]I>O1CCCC1>[C:4]([O:3][C:1]([NH:8][C@@H:9]([CH2:10][C@H:11]([CH2:34][CH2:33][CH2:32][CH2:31][I:30])[C:12]([O:14][CH3:15])=[O:13])[C:16]([O:18][CH3:19])=[O:17])=[O:2])([CH3:7])([CH3:6])[CH3:5]"]}
{"input": "O=C(NC1=CNN=C1C(=O)O)C1=CC=CC2=C1OCCO2.O=C(NC1=CNN=C1C1=NC2=CC(CN3CCOCC3)=CC=C2N1)C1=C(Cl)C=CC=C1Cl", "output": "O=C(NC1=CNN=C1C1=NC2=CC(CN3CCOCC3)=CC=C2N1)C1=CC=CC2=C1OCCO2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:31]=[CH:30][CH:29]=[C:28](Cl)[C:3]=1[C:4]([NH:6][C:7]1[C:8]([C:12]2[NH:16][C:15]3[CH:17]=[CH:18][C:19]([CH2:21][N:22]4[CH2:27][CH2:26][O:25][CH2:24][CH2:23]4)=[CH:20][C:14]=3[N:13]=2)=[N:9][NH:10][CH:11]=1)=[O:5].[O:33]1C2C=CC=C(C(NC3C(C(O)=O)=NNC=3)=O)C=2[O:36][CH2:35][CH2:34]1>>[N:22]1([CH2:21][C:19]2[CH:18]=[CH:17][C:15]3[NH:16][C:12]([C:8]4[C:7]([NH:6][C:4]([C:3]5[C:28]6[O:36][CH2:35][CH2:34][O:33][C:29]=6[CH:30]=[CH:31][CH:2]=5)=[O:5])=[CH:11][NH:10][N:9]=4)=[N:13][C:14]=3[CH:20]=2)[CH2:27][CH2:26][O:25][CH2:24][CH2:23]1"]}
{"input": "CCCO.ClC1=NC2=C(C=NN2C2=CC=CC=C2)C2=N[C@@H](CC3=CC=CC=C3)CN12.[Cl-].[Na+].[NaH]", "output": "CCCOC1=NC2=C(C=NN2C2=CC=CC=C2)C2=N[C@@H](CC3=CC=CC=C3)CN12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Na].[C:2]1([N:8]2[C:16]3[N:15]=[C:14](Cl)[N:13]4[CH2:18][C@H:19]([CH2:21][C:22]5[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=5)[N:20]=[C:12]4[C:11]=3[CH:10]=[N:9]2)[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Na+].[Cl-].[CH2:30]([OH:33])[CH2:31][CH3:32]>>[C:2]1([N:8]2[C:16]3[N:15]=[C:14]([O:33][CH2:30][CH2:31][CH3:32])[N:13]4[CH2:18][C@H:19]([CH2:21][C:22]5[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=5)[N:20]=[C:12]4[C:11]=3[CH:10]=[N:9]2)[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "C1CCOC1.CC(C)(C)CC(=O)Cl.CCN(CC)CC.CCOC(C)=O.CNCC1=CC=C(CCN2C=NC3=C(SC(C4=CC=C(Cl)C=C4)=C3)C2=O)C=C1.Cl", "output": "CN(CC1=CC=C(CCN2C=NC3=C(SC(C4=CC=C(Cl)C=C4)=C3)C2=O)C=C1)C(=O)CC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.Cl.[Cl:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[S:18][C:17]3[C:16](=[O:19])[N:15]([CH2:20][CH2:21][C:22]4[CH:27]=[CH:26][C:25]([CH2:28][NH:29][CH3:30])=[CH:24][CH:23]=4)[CH:14]=[N:13][C:12]=3[CH:11]=2)=[CH:6][CH:5]=1.[CH3:31][C:32]([CH3:38])([CH3:37])[CH2:33][C:34](Cl)=[O:35].C(N(CC)CC)C.O1CCCC1>C(OCC)(=O)C>[Cl:3][C:4]1[CH:5]=[CH:6][C:7]([C:10]2[S:18][C:17]3[C:16](=[O:19])[N:15]([CH2:20][CH2:21][C:22]4[CH:23]=[CH:24][C:25]([CH2:28][N:29]([CH3:30])[C:34](=[O:35])[CH2:33][C:32]([CH3:38])([CH3:37])[CH3:31])=[CH:26][CH:27]=4)[CH:14]=[N:13][C:12]=3[CH:11]=2)=[CH:8][CH:9]=1"]}
{"input": "CCOC(=O)CC1=C(C2=CC=CC=C2)SC2=CC=C(Cl)C=C12.CCOCC.[Al+3].[H-].[Li+]", "output": "OCCC1=C(C2=CC=CC=C2)SC2=CC=C(Cl)C=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Al+3].[Li+].[H-].[H-].[H-].[Cl:7][C:8]1[CH:28]=[CH:27][C:11]2[S:12][C:13]([C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=3)=[C:14]([CH2:15][C:16](OCC)=[O:17])[C:10]=2[CH:9]=1>C(OCC)C>[Cl:7][C:8]1[CH:28]=[CH:27][C:11]2[S:12][C:13]([C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=3)=[C:14]([CH2:15][CH2:16][OH:17])[C:10]=2[CH:9]=1"]}
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{"input": "CC(=O)C1=CN=C(N)C2=CC=C(F)C=C12.CC(=O)N(C)C.CC1=CNC2=C1C(=O)CC(C)(C)C2.[Cl-].[H-].[NH4+].[Na+]", "output": "CC(=O)C1=CN=C(N)C2=CC=C(N3C=C(C)C4=C3CC(C)(C)CC4=O)C=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[C:10]2[C:9](=[O:11])[CH2:8][C:7]([CH3:13])([CH3:12])[CH2:6][C:5]=2[NH:4][CH:3]=1.[H-].[Na+].[NH2:16][C:17]1[C:26]2[C:21](=[CH:22][C:23](F)=[CH:24][CH:25]=2)[C:20]([C:28](=[O:30])[CH3:29])=[CH:19][N:18]=1.[NH4+].[Cl-]>CC(N(C)C)=O>[C:28]([C:20]1[C:21]2[C:26](=[CH:25][CH:24]=[C:23]([N:4]3[C:5]4[CH2:6][C:7]([CH3:13])([CH3:12])[CH2:8][C:9](=[O:11])[C:10]=4[C:2]([CH3:1])=[CH:3]3)[CH:22]=2)[C:17]([NH2:16])=[N:18][CH:19]=1)(=[O:30])[CH3:29]"]}
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{"input": "C=CC[C@H]1C[C@H](C2=CC=CC(Cl)=C2)[C@@H](C2=CC=C(Cl)C=C2)N([C@@H](CC)C(=O)O)C1=O.CC(=O)NN.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.ClCCl.O=C([O-])O.ON1N=NC2=CC=CN=C21.[Na+]", "output": "C=CC[C@H]1C[C@H](C2=CC=CC(Cl)=C2)[C@@H](C2=CC=C(Cl)C=C2)N([C@@H](CC)C(=O)NNC(C)=O)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C@H:4]1[CH2:9][C@H:8]([C:10]2[CH:15]=[CH:14][CH:13]=[C:12]([Cl:16])[CH:11]=2)[C@@H:7]([C:17]2[CH:22]=[CH:21][C:20]([Cl:23])=[CH:19][CH:18]=2)[N:6]([C@@H:24]([CH2:28][CH3:29])[C:25](O)=[O:26])[C:5]1=[O:30])[CH:2]=[CH2:3].[C:31]([NH:34][NH2:35])(=[O:33])[CH3:32].Cl.C(N=C=NCCCN(C)C)C.N1C2C(=NC=CC=2)N(O)N=1.C(=O)(O)[O-].[Na+]>C(Cl)Cl.CN(C=O)C.Cl>[C:31]([NH:34][NH:35][C:25](=[O:26])[C@@H:24]([N:6]1[C@H:7]([C:17]2[CH:22]=[CH:21][C:20]([Cl:23])=[CH:19][CH:18]=2)[C@@H:8]([C:10]2[CH:15]=[CH:14][CH:13]=[C:12]([Cl:16])[CH:11]=2)[CH2:9][C@H:4]([CH2:1][CH:2]=[CH2:3])[C:5]1=[O:30])[CH2:28][CH3:29])(=[O:33])[CH3:32]"]}
{"input": "CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.NC1=CC=C(C(=O)O)C=C1[N+](=O)[O-].NNC(=O)C1=CC=C(Cl)C=C1.O.ON1N=NC2=CC=CC=C21", "output": "NC1=CC=C(C(=O)NNC(=O)C2=CC=C(Cl)C=C2)C=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:11]=[CH:10][C:5]([C:6]([NH:8][NH2:9])=[O:7])=[CH:4][CH:3]=1.[NH2:12][C:13]1[CH:21]=[CH:20][C:16]([C:17](O)=[O:18])=[CH:15][C:14]=1[N+:22]([O-:24])=[O:23].C1C=CC2N(O)N=NC=2C=1.CCN=C=NCCCN(C)C.C(N(CC)CC)C>CN(C=O)C.O>[NH2:12][C:13]1[CH:21]=[CH:20][C:16]([C:17]([NH:9][NH:8][C:6](=[O:7])[C:5]2[CH:10]=[CH:11][C:2]([Cl:1])=[CH:3][CH:4]=2)=[O:18])=[CH:15][C:14]=1[N+:22]([O-:24])=[O:23]"]}
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{"input": "C1CCOC1.CC1=C(CCCCCN2CCNCC2)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C1=O.CCN(CC)CC.CCOC(C)=O.N#CC1=CC=C(C(=O)Cl)C=C1", "output": "CC1=C(CCCCCN2CCN(C(=O)C3=CC=C(C#N)C=C3)CC2)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(N(CC)CC)C.[C:8]([C:10]1[CH:18]=[CH:17][C:13]([C:14](Cl)=[O:15])=[CH:12][CH:11]=1)#[N:9].[CH3:19][C:20]1[C:21](=[O:49])[N:22]([C:37]2[CH:44]=[CH:43][C:40]([C:41]#[N:42])=[C:39]([C:45]([F:48])([F:47])[F:46])[CH:38]=2)[C:23](=[O:36])[C:24]=1[CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][N:30]1[CH2:35][CH2:34][NH:33][CH2:32][CH2:31]1>O1CCCC1.C(OCC)(=O)C>[C:8]([C:10]1[CH:18]=[CH:17][C:13]([C:14]([N:33]2[CH2:34][CH2:35][N:30]([CH2:29][CH2:28][CH2:27][CH2:26][CH2:25][C:24]3[C:23](=[O:36])[N:22]([C:37]4[CH:44]=[CH:43][C:40]([C:41]#[N:42])=[C:39]([C:45]([F:46])([F:47])[F:48])[CH:38]=4)[C:21](=[O:49])[C:20]=3[CH3:19])[CH2:31][CH2:32]2)=[O:15])=[CH:12][CH:11]=1)#[N:9]"]}
{"input": "CC1=CC(C2=CC=C(C(F)(F)F)C(C)=C2)=NC(Cl)=N1.OB(O)C1=CC=NC(Cl)=C1", "output": "CC1=CC(C2=CC=C(C(F)(F)F)C(C)=C2)=NC(C2=CC=NC(Cl)=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]=[C:6]([C:8]2[CH:13]=[CH:12][C:11]([C:14]([F:17])([F:16])[F:15])=[C:10]([CH3:18])[CH:9]=2)[CH:5]=[C:4]([CH3:19])[N:3]=1.[Cl:20][C:21]1[CH:26]=[C:25](B(O)O)[CH:24]=[CH:23][N:22]=1>>[Cl:20][C:21]1[CH:26]=[C:25]([C:2]2[N:3]=[C:4]([CH3:19])[CH:5]=[C:6]([C:8]3[CH:13]=[CH:12][C:11]([C:14]([F:17])([F:16])[F:15])=[C:10]([CH3:18])[CH:9]=3)[N:7]=2)[CH:24]=[CH:23][N:22]=1"]}
{"input": "CC(C)CN1C=NC2=C(Cl)N=C3C=CC=CC3=C21.CC1=CC=CC=C1C(=O)O.N", "output": "CC(C)CN1C(CO)=NC2=C(N)N=C3C=CC=CC3=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:11]2[N:12]=[CH:13][N:14]([CH2:15][CH:16]([CH3:18])[CH3:17])[C:10]=2[C:9]2[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=2[N:3]=1.CC1C([C:26]([OH:28])=O)=CC=CC=1.[NH3:29]>>[NH2:29][C:2]1[C:11]2[N:12]=[C:13]([CH2:26][OH:28])[N:14]([CH2:15][CH:16]([CH3:18])[CH3:17])[C:10]=2[C:9]2[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=2[N:3]=1"]}
{"input": "CCCC(=O)NC1=CN=C2C=CC=NC2=C1NCCCOC(C)=O.CCO.Cl.[Na+].[OH-]", "output": "CCCC1=NC2=CN=C3C=CC=NC3=C2N1CCCO", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.C([O:5][CH2:6][CH2:7][CH2:8][NH:9][C:10]1[C:19]2[C:14](=[CH:15][CH:16]=[CH:17][N:18]=2)[N:13]=[CH:12][C:11]=1[NH:20][C:21](=O)[CH2:22][CH2:23][CH3:24])(=O)C.[OH-].[Na+]>C(O)C>[CH2:22]([C:21]1[N:9]([CH2:8][CH2:7][CH2:6][OH:5])[C:10]2[C:19]3[N:18]=[CH:17][CH:16]=[CH:15][C:14]=3[N:13]=[CH:12][C:11]=2[N:20]=1)[CH2:23][CH3:24]"]}
{"input": "C1COCCO1.CC(=O)N1CCC(N2C=C(B3OC(C)(C)C(C)(C)O3)C=N2)CC1.CCOC(C)=O.NC1=NC=C(I)C2=C1OC(Cl)=C2.O.O=C([O-])[O-].[K+]", "output": "CC(=O)N1CCC(N2C=C(C3=CN=C(N)C4=C3C=C(Cl)O4)C=N2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CC1(C)C(C)(C)OB([C:9]2[CH:10]=[N:11][N:12]([CH:14]3[CH2:19][CH2:18][N:17]([C:20](=[O:22])[CH3:21])[CH2:16][CH2:15]3)[CH:13]=2)O1.[Cl:24][C:25]1[O:35][C:28]2=[C:29]([NH2:34])[N:30]=[CH:31][C:32](I)=[C:27]2[CH:26]=1.C(=O)([O-])[O-].[K+].[K+]>O1CCOCC1.O.CCOC(C)=O>[NH2:34][C:29]1[N:30]=[CH:31][C:32]([C:9]2[CH:10]=[N:11][N:12]([CH:14]3[CH2:15][CH2:16][N:17]([C:20](=[O:22])[CH3:21])[CH2:18][CH2:19]3)[CH:13]=2)=[C:27]2[CH:26]=[C:25]([Cl:24])[O:35][C:28]=12"]}
{"input": "C#CCCCCl.CCN(CC)CC.CCOC(C)=O.COC1=CC(Br)=CC=C1C1=CN=C(C)O1.Cl[Pd](Cl)([PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.[Cu]I", "output": "COC1=CC(C#CCCCCl)=CC=C1C1=CN=C(C)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][C:5]([C:8]2[O:12][C:11]([CH3:13])=[N:10][CH:9]=2)=[C:4]([O:14][CH3:15])[CH:3]=1.[Cl:16][CH2:17][CH2:18][CH2:19][C:20]#[CH:21].C(N(CC)CC)C>C(OCC)(=O)C.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.[Cu]I>[Cl:16][CH2:17][CH2:18][CH2:19][C:20]#[C:21][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[O:12][C:11]([CH3:13])=[N:10][CH:9]=2)=[C:4]([O:14][CH3:15])[CH:3]=1"]}
{"input": "CC(C)(CC1=CC=CC=C1)C(=O)/C=C/I.CO.[BH4-].[Na+]", "output": "CC(C)(CC1=CC=CC=C1)C(O)/C=C/I", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[I:1]/[CH:2]=[CH:3]/[C:4](=[O:15])[C:5]([CH3:14])([CH3:13])[CH2:6][C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1.[BH4-].[Na+]>CO>[I:1]/[CH:2]=[CH:3]/[CH:4]([OH:15])[C:5]([CH3:13])([CH3:14])[CH2:6][C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1=CC=C(B(O)O)C=C1.CC1=CC=CC=C1.CCO.COC(=O)C1=CC(Br)=CC(C(=O)OC)=C1.O.O=C([O-])[O-].[Cs+].[Pd]", "output": "COC(=O)C1=CC(C(=O)OC)=CC(C2=CC=C(C)C=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[C:4]([C:12]([O:14][CH3:15])=[O:13])[CH:5]=[C:6]([CH:11]=1)[C:7]([O:9][CH3:10])=[O:8].B(O)(O)[C:17]1[CH:18]=[CH:19][C:20]([CH3:23])=[CH:21][CH:22]=1.C1(C)C=CC=CC=1.C(=O)([O-])[O-].[Cs+].[Cs+]>[Pd].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.O.C(O)C>[CH3:23][C:20]1[CH:21]=[CH:22][C:17]([C:2]2[CH:3]=[C:4]([C:12]([O:14][CH3:15])=[O:13])[CH:5]=[C:6]([C:7]([O:9][CH3:10])=[O:8])[CH:11]=2)=[CH:18][CH:19]=1"]}
{"input": "C1CCOC1.CC(C)(C)OC(=O)N1CC(=O)C1.CC(C)NC(C)C.CCC1=NC2=CC=CC=C2N1C1=NC(N2CCOCC2)=C2N=C(CP(=O)(OC)OC)SC2=N1.[Li]CCCC", "output": "CCC1=NC2=CC=CC=C2N1C1=NC(N2CCOCC2)=C2N=C(C=C3CN(C(=O)OC(C)(C)C)C3)SC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(NC(C)C)(C)C.[Li]CCCC.COP([CH2:19][C:20]1[S:21][C:22]2[N:23]=[C:24]([N:35]3[C:39]4[CH:40]=[CH:41][CH:42]=[CH:43][C:38]=4[N:37]=[C:36]3[CH2:44][CH3:45])[N:25]=[C:26]([N:29]3[CH2:34][CH2:33][O:32][CH2:31][CH2:30]3)[C:27]=2[N:28]=1)(=O)OC.[C:46]([O:50][C:51]([N:53]1[CH2:56][C:55](=O)[CH2:54]1)=[O:52])([CH3:49])([CH3:48])[CH3:47]>C1COCC1>[C:46]([O:50][C:51]([N:53]1[CH2:56][C:55](=[CH:19][C:20]2[S:21][C:22]3[N:23]=[C:24]([N:35]4[C:39]5[CH:40]=[CH:41][CH:42]=[CH:43][C:38]=5[N:37]=[C:36]4[CH2:44][CH3:45])[N:25]=[C:26]([N:29]4[CH2:34][CH2:33][O:32][CH2:31][CH2:30]4)[C:27]=3[N:28]=2)[CH2:54]1)=[O:52])([CH3:49])([CH3:47])[CH3:48]"]}
{"input": "ClCCCOC1=NSC(C2=CC=CC=C2)=N1.ClCCl.O", "output": "C1=CC=C(C2=NC=NS2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]2[S:11][N:10]=[C:9](OCCCCl)[N:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.O>ClCCl>[C:1]1([C:7]2[S:11][N:10]=[CH:9][N:8]=2)[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1"]}
{"input": "CI.CN(C)C=O.COC1=C2C(=O)N(CC3=CC=C(F)C(Cl)=C3)CCC2=C(NS(C)(=O)=O)N(C)C1=O.[H-].[Na+]", "output": "COC1=C2C(=O)N(CC3=CC=C(F)C(Cl)=C3)CCC2=C(N(C)S(C)(=O)=O)N(C)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([CH:26]=[CH:27][C:28]=1[F:29])[CH2:5][N:6]1[CH2:15][CH2:14][C:13]2[C:8](=[C:9]([O:23][CH3:24])[C:10](=[O:22])[N:11]([CH3:21])[C:12]=2[NH:16][S:17]([CH3:20])(=[O:19])=[O:18])[C:7]1=[O:25].[H-].[Na+].I[CH3:33]>CN(C=O)C>[Cl:1][C:2]1[CH:3]=[C:4]([CH:26]=[CH:27][C:28]=1[F:29])[CH2:5][N:6]1[CH2:15][CH2:14][C:13]2[C:8](=[C:9]([O:23][CH3:24])[C:10](=[O:22])[N:11]([CH3:21])[C:12]=2[N:16]([CH3:33])[S:17]([CH3:20])(=[O:18])=[O:19])[C:7]1=[O:25]"]}
{"input": "CC(=O)O.CC(=O)[O-].CC1=CC=CC=C1.CCOC(=O)CC#N.C[C@@H]1CC(=O)C[C@H]1C.[NH4+]", "output": "CCOC(=O)C(C#N)=C1C[C@@H](C)[C@H](C)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C@H:2]1[C@H:6]([CH3:7])[CH2:5][C:4](=O)[CH2:3]1.[C:9]([CH2:11][C:12]([O:14][CH2:15][CH3:16])=[O:13])#[N:10].C([O-])(=O)C.[NH4+].C(O)(=O)C>C1(C)C=CC=CC=1>[CH2:15]([O:14][C:12](=[O:13])[C:11]([C:9]#[N:10])=[C:4]1[CH2:3][C@@H:2]([CH3:1])[C@H:6]([CH3:7])[CH2:5]1)[CH3:16]"]}
{"input": "CC1=CC=CC=C1C1=NSC(S)=N1.O.[NH4+].[Na+].[O-]Cl.[OH-]", "output": "CC1=CC=CC=C1C1=NSC(SN)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[SH:1][C:2]1[S:6][N:5]=[C:4]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=2[CH3:13])[N:3]=1.[O-]Cl.[Na+].[OH-].[NH4+:18]>[OH-].[Na+].O>[CH3:13][C:8]1[CH:9]=[CH:10][CH:11]=[CH:12][C:7]=1[C:4]1[N:3]=[C:2]([S:1][NH2:18])[S:6][N:5]=1"]}
{"input": "CCN(CC)C(=O)COC1=CC=C(C(=O)CCl)C=C1.CCOC(=O)C(C)OC1=CC=CC=C1.O=C(Cl)CCl", "output": "CCOC(=O)C(C)OC1=CC=C(C(=O)CCl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]([CH:8]([CH3:14])[C:9]([O:11][CH2:12][CH3:13])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Cl:15][CH2:16][C:17](Cl)=[O:18].C(N(CC)C(=O)COC1C=CC(C(=O)CCl)=CC=1)C>>[Cl:15][CH2:16][C:17]([C:5]1[CH:6]=[CH:7][C:2]([O:1][CH:8]([CH3:14])[C:9]([O:11][CH2:12][CH3:13])=[O:10])=[CH:3][CH:4]=1)=[O:18]"]}
{"input": "CO/N=C(\\COC1=CC=C(COC2=CC=C(CCC(=O)O)C(F)=C2)C=C1OC)C1=CC=CC=C1.[Na+].[OH-]", "output": "CO/N=C(\\COC1=CC=C(COC2=CC=C(CCC(=O)[O-])C(F)=C2)C=C1OC)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[C:6]([O:8][CH2:9][C:10]2[CH:15]=[CH:14][C:13]([O:16][CH2:17]/[C:18](=[N:25]\\[O:26][CH3:27])/[C:19]3[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=3)=[C:12]([O:28][CH3:29])[CH:11]=2)[CH:5]=[CH:4][C:3]=1[CH2:30][CH2:31][C:32]([OH:34])=[O:33].[OH-].[Na+:36]>>[F:1][C:2]1[CH:7]=[C:6]([O:8][CH2:9][C:10]2[CH:15]=[CH:14][C:13]([O:16][CH2:17]/[C:18](=[N:25]\\[O:26][CH3:27])/[C:19]3[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=3)=[C:12]([O:28][CH3:29])[CH:11]=2)[CH:5]=[CH:4][C:3]=1[CH2:30][CH2:31][C:32]([O-:34])=[O:33].[Na+:36]"]}
{"input": "BrCC1CC1.OC1=CC(OC(F)F)=C(F)C=C1Br", "output": "FC1=CC(Br)=C(OCC2CC2)C=C1OC(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[C:6]([F:8])[C:5]([O:9][CH:10]([F:12])[F:11])=[CH:4][C:3]=1[OH:13].Br[CH2:15][CH:16]1[CH2:18][CH2:17]1>>[Br:1][C:2]1[CH:7]=[C:6]([F:8])[C:5]([O:9][CH:10]([F:11])[F:12])=[CH:4][C:3]=1[O:13][CH2:15][CH:16]1[CH2:18][CH2:17]1"]}
{"input": "CC(C)(C)C1=CC=C(S(=O)(=O)NC2=CC=C(Cl)C=C2N2N=NC3=C2CCCN3)C=C1.O=CO", "output": "CN1CCCC2=C1N=NN2C1=CC(Cl)=CC=C1NS(=O)(=O)C1=CC=C(C(C)(C)C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[CH:10]=[CH:9][C:8]([S:11]([NH:14][C:15]2[CH:20]=[CH:19][C:18]([Cl:21])=[CH:17][C:16]=2[N:22]2[C:30]3[CH2:29][CH2:28][CH2:27][NH:26][C:25]=3[N:24]=[N:23]2)(=[O:13])=[O:12])=[CH:7][CH:6]=1)([CH3:4])([CH3:3])[CH3:2].[CH:31](O)=O>>[C:1]([C:5]1[CH:10]=[CH:9][C:8]([S:11]([NH:14][C:15]2[CH:20]=[CH:19][C:18]([Cl:21])=[CH:17][C:16]=2[N:22]2[C:30]3[CH2:29][CH2:28][CH2:27][N:26]([CH3:31])[C:25]=3[N:24]=[N:23]2)(=[O:12])=[O:13])=[CH:7][CH:6]=1)([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "C1COCCO1.C[C@@H]1CCCN1CCC1=CC=C(C2=CC=C(CCC(=O)NC(C)(C)C(=O)OC(C)(C)C)C=C2)C=C1.Cl.O=C(O)C(F)(F)F", "output": "C[C@@H]1CCCN1CCC1=CC=C(C2=CC=C(CCC(=O)NC(C)(C)C(=O)O)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["FC(F)(F)C(O)=O.[CH3:8][C:9]([NH:18][C:19](=[O:42])[CH2:20][CH2:21][C:22]1[CH:27]=[CH:26][C:25]([C:28]2[CH:33]=[CH:32][C:31]([CH2:34][CH2:35][N:36]3[CH2:40][CH2:39][CH2:38][C@H:37]3[CH3:41])=[CH:30][CH:29]=2)=[CH:24][CH:23]=1)([CH3:17])[C:10]([O:12]C(C)(C)C)=[O:11].Cl.O1CCOCC1>>[CH3:17][C:9]([NH:18][C:19](=[O:42])[CH2:20][CH2:21][C:22]1[CH:27]=[CH:26][C:25]([C:28]2[CH:29]=[CH:30][C:31]([CH2:34][CH2:35][N:36]3[CH2:40][CH2:39][CH2:38][C@H:37]3[CH3:41])=[CH:32][CH:33]=2)=[CH:24][CH:23]=1)([CH3:8])[C:10]([OH:12])=[O:11]"]}
{"input": "CCN(C(C)C)C(C)C.CCOC(C)=O.CON(C)C(=O)C1=CNN=C1.C[Si](C)(C)CCOCCl.ClCCl", "output": "CON(C)C(=O)C1=CN(COCC[Si](C)(C)C)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["ClCCl.[CH3:4][O:5][N:6]([CH3:14])[C:7]([C:9]1[CH:10]=[N:11][NH:12][CH:13]=1)=[O:8].[CH3:15][Si:16]([CH3:23])([CH3:22])[CH2:17][CH2:18][O:19][CH2:20]Cl.C(N(CC)C(C)C)(C)C>C(OCC)(=O)C>[CH3:4][O:5][N:6]([CH3:14])[C:7]([C:9]1[CH:13]=[N:12][N:11]([CH2:20][O:19][CH2:18][CH2:17][Si:16]([CH3:23])([CH3:22])[CH3:15])[CH:10]=1)=[O:8]"]}
{"input": "C=CCNC1=NC(CO)=CS1.CCN(CC)CC.CS(C)=O", "output": "C=CCNC1=NC(C=O)=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH:4][C:5]1[S:6][CH:7]=[C:8]([CH2:10][OH:11])[N:9]=1)[CH:2]=[CH2:3].C(N(CC)CC)C>CS(C)=O>[CH2:1]([NH:4][C:5]1[S:6][CH:7]=[C:8]([CH:10]=[O:11])[N:9]=1)[CH:2]=[CH2:3]"]}
{"input": "C1CCOC1.C=CCBr.C[Si](C)(C)[N-][Si](C)(C)C.O=C1OC2CC=CC2C1CC1=CC=C2C=CC=CC2=C1.[Li+]", "output": "C=CC[C@]1(CC2=CC=C3C=CC=CC3=C2)C(=O)O[C@H]2CC=C[C@@H]21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][C:2]=1[CH2:11][CH:12]1[C:16](=[O:17])[O:15][CH:14]2[CH2:18][CH:19]=[CH:20][CH:13]12.C[Si]([N-][Si](C)(C)C)(C)C.[Li+].[CH2:31](Br)[CH:32]=[CH2:33]>C1COCC1>[CH2:33]([C@:12]1([CH2:11][C:2]2[CH:3]=[CH:4][C:5]3[C:10](=[CH:9][CH:8]=[CH:7][CH:6]=3)[CH:1]=2)[C:16](=[O:17])[O:15][C@H:14]2[CH2:18][CH:19]=[CH:20][C@H:13]12)[CH:32]=[CH2:31]"]}
{"input": "CC(C)C(O)C1=CC2=CC=NC=C2N1.ClCCl.[Mn+4].[O-2]", "output": "CC(C)C(=O)C1=CC2=CC=NC=C2N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][CH:2]([CH3:14])[CH:3]([C:5]1[NH:13][C:8]2=[CH:9][N:10]=[CH:11][CH:12]=[C:7]2[CH:6]=1)[OH:4]>C(Cl)Cl.[O-2].[O-2].[Mn+4]>[CH3:1][CH:2]([CH3:14])[C:3]([C:5]1[NH:13][C:8]2=[CH:9][N:10]=[CH:11][CH:12]=[C:7]2[CH:6]=1)=[O:4]"]}
{"input": "CC(=O)OC(C)=O.CCOC(=O)CC(=O)C1=CC(F)=C(F)C(C)=C1F.CCOC([O-])[O-]", "output": "CCOC=C(C(=O)OCC)C(=O)C1=CC(F)=C(F)C(C)=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[C:15]([CH3:16])=[C:14]([F:17])[C:13]([F:18])=[CH:12][C:3]=1[C:4]([CH2:6][C:7]([O:9][CH2:10][CH3:11])=[O:8])=[O:5].[CH:19]([O-])([O-])[O:20][CH2:21][CH3:22].C(OC(=O)C)(=O)C>>[F:1][C:2]1[C:15]([CH3:16])=[C:14]([F:17])[C:13]([F:18])=[CH:12][C:3]=1[C:4]([C:6](=[CH:19][O:20][CH2:21][CH3:22])[C:7]([O:9][CH2:10][CH3:11])=[O:8])=[O:5]"]}
{"input": "C1COCCO1.CC1(C)OB(C2=CC=CC(NC(=O)NCC(F)(F)F)=C2)OC1(C)C.CN(C)C1=CC=C([PH](C(C)(C)C)(C(C)(C)C)[Pd](Cl)(Cl)[PH](C2=CC=C(N(C)C)C=C2)(C(C)(C)C)C(C)(C)C)C=C1.COC(=O)C1=CC=CC(C2=CC3=NC=C(I)N3N=C2)=C1.O.O=C([O-])[O-].[Na+]", "output": "COC(=O)C1=CC=CC(C2=CC3=NC=C(C4=CC=CC(NC(=O)NCC(F)(F)F)=C4)N3N=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["I[C:2]1[N:6]2[N:7]=[CH:8][C:9]([C:11]3[CH:12]=[C:13]([CH:18]=[CH:19][CH:20]=3)[C:14]([O:16][CH3:17])=[O:15])=[CH:10][C:5]2=[N:4][CH:3]=1.CC1(C)C(C)(C)OB([C:29]2[CH:30]=[C:31]([NH:35][C:36]([NH:38][CH2:39][C:40]([F:43])([F:42])[F:41])=[O:37])[CH:32]=[CH:33][CH:34]=2)O1.C(=O)([O-])[O-].[Na+].[Na+]>O1CCOCC1.O.Cl[Pd](Cl)(P(C(C)(C)C)(C(C)(C)C)C1C=CC(N(C)C)=CC=1)P(C1C=CC(N(C)C)=CC=1)(C(C)(C)C)C(C)(C)C>[F:41][C:40]([F:42])([F:43])[CH2:39][NH:38][C:36]([NH:35][C:31]1[CH:32]=[C:33]([C:2]2[N:6]3[N:7]=[CH:8][C:9]([C:11]4[CH:12]=[C:13]([CH:18]=[CH:19][CH:20]=4)[C:14]([O:16][CH3:17])=[O:15])=[CH:10][C:5]3=[N:4][CH:3]=2)[CH:34]=[CH:29][CH:30]=1)=[O:37]"]}
{"input": "CCO.COCCN.O=[N+]([O-])C1=CC(C2=CC=CC=C2)=CC=C1F", "output": "COCCNC1=CC=C(C2=CC=CC=C2)C=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][CH2:3][CH2:4][NH2:5].F[C:7]1[CH:12]=[CH:11][C:10]([C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)=[CH:9][C:8]=1[N+:19]([O-:21])=[O:20]>C(O)C>[CH3:1][O:2][CH2:3][CH2:4][NH:5][C:7]1[CH:12]=[CH:11][C:10]([C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)=[CH:9][C:8]=1[N+:19]([O-:21])=[O:20]"]}
{"input": "C#CC1=CC=CC(C)=C1.O=C1NC2=NC=CC(Cl)=C2C2=CC=CC=C12", "output": "CC1=CC=CC(C#CC2=CC=NC3=C2C2=CC=CC=C2C(=O)N3)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:11]=[CH:10][N:9]=[C:8]2[C:3]=1[C:4]1[CH:16]=[CH:15][CH:14]=[CH:13][C:5]=1[C:6](=[O:12])[NH:7]2.[C:17]([C:19]1[CH:20]=[C:21]([CH3:25])[CH:22]=[CH:23][CH:24]=1)#[CH:18]>>[CH3:25][C:21]1[CH:20]=[C:19]([C:17]#[C:18][C:2]2[CH:11]=[CH:10][N:9]=[C:8]3[C:3]=2[C:4]2[CH:16]=[CH:15][CH:14]=[CH:13][C:5]=2[C:6](=[O:12])[NH:7]3)[CH:24]=[CH:23][CH:22]=1"]}
{"input": "C1=CC=NC=C1.CCC(C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N)=CC=C3N2)CC1.CS(=O)(=O)Cl.ClCCl.O", "output": "CCC(C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3N2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][C:6]([C:11]([N:13]1[CH2:18][CH2:17][N:16]([C:19]3[C:24]([NH:25][C:26]([CH3:30])([CH3:29])[CH2:27][CH3:28])=[CH:23][CH:22]=[CH:21][N:20]=3)[CH2:15][CH2:14]1)=[O:12])=[CH:5]2.N1C=CC=CC=1.[CH3:37][S:38](Cl)(=[O:40])=[O:39]>C(Cl)Cl.O>[CH3:37][S:38]([NH:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][C:6]([C:11]([N:13]1[CH2:18][CH2:17][N:16]([C:19]3[C:24]([NH:25][C:26]([CH3:29])([CH3:30])[CH2:27][CH3:28])=[CH:23][CH:22]=[CH:21][N:20]=3)[CH2:15][CH2:14]1)=[O:12])=[CH:5]2)(=[O:40])=[O:39]"]}
{"input": "C1CCOC1.NCCCN1CCC(C2=CC=CC=C2)(C2=CC=CC=C2)CC1.O=C1OCC(C2=CC=C(F)C(Cl)=C2)N1C(=O)OC1=CC=C([N+](=O)[O-])C=C1", "output": "O=C(NCCCN1CCC(C2=CC=CC=C2)(C2=CC=CC=C2)CC1)N1C(=O)OCC1C1=CC=C(F)C(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][CH2:2][CH2:3][CH2:4][N:5]1[CH2:10][CH2:9][C:8]([C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)([C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[CH2:7][CH2:6]1.[N+](C1C=CC([O:32][C:33]([N:35]2[CH:39]([C:40]3[CH:45]=[CH:44][C:43]([F:46])=[C:42]([Cl:47])[CH:41]=3)[CH2:38][O:37][C:36]2=[O:48])=O)=CC=1)([O-])=O>C1COCC1>[C:11]1([C:8]2([C:17]3[CH:18]=[CH:19][CH:20]=[CH:21][CH:22]=3)[CH2:9][CH2:10][N:5]([CH2:4][CH2:3][CH2:2][NH:1][C:33]([N:35]3[CH:39]([C:40]4[CH:45]=[CH:44][C:43]([F:46])=[C:42]([Cl:47])[CH:41]=4)[CH2:38][O:37][C:36]3=[O:48])=[O:32])[CH2:6][CH2:7]2)[CH:12]=[CH:13][CH:14]=[CH:15][CH:16]=1"]}
{"input": "CC(=O)NC1=NC(CO)=CS1.CC(=O)O.O=C1CCC(=O)N1Cl", "output": "CC(=O)NC1=NC(CO)=C(Cl)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([NH:4][C:5]1[S:6][CH:7]=[C:8]([CH2:10][OH:11])[N:9]=1)(=[O:3])[CH3:2].[Cl:12]N1C(=O)CCC1=O>C(O)(=O)C>[C:1]([NH:4][C:5]1[S:6][C:7]([Cl:12])=[C:8]([CH2:10][OH:11])[N:9]=1)(=[O:3])[CH3:2]"]}
{"input": "COC1=NC=CC=C1COC1=CC=C(C2=CC=C(Br)C=C2)C=C1.ClCCl.O=C(OO)C1=CC=CC(Cl)=C1", "output": "COC1=C(COC2=CC=C(C3=CC=C(Br)C=C3)C=C2)C=CC=[N+]1[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:13]=[CH:12][C:11]([O:14][CH2:15][C:16]3[C:17]([O:22][CH3:23])=[N:18][CH:19]=[CH:20][CH:21]=3)=[CH:10][CH:9]=2)=[CH:4][CH:3]=1.C1C=C(Cl)C=C(C(OO)=[O:32])C=1>ClCCl>[Br:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[CH:9]=[CH:10][C:11]([O:14][CH2:15][C:16]3[C:17]([O:22][CH3:23])=[N+:18]([O-:32])[CH:19]=[CH:20][CH:21]=3)=[CH:12][CH:13]=2)=[CH:6][CH:7]=1"]}
{"input": "CC(=O)O.CSC1=CC(Cl)=C(OC2=CC=NC(Cl)=C2)C=C1Cl.O.OO", "output": "CS(=O)C1=CC(Cl)=C(OC2=CC=NC(Cl)=C2)C=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[C:6]([O:8][C:9]2[CH:14]=[C:13]([Cl:15])[C:12]([S:16][CH3:17])=[CH:11][C:10]=2[Cl:18])[CH:5]=[CH:4][N:3]=1.[OH:19]O.O>C(O)(=O)C>[Cl:1][C:2]1[CH:7]=[C:6]([O:8][C:9]2[CH:14]=[C:13]([Cl:15])[C:12]([S:16]([CH3:17])=[O:19])=[CH:11][C:10]=2[Cl:18])[CH:5]=[CH:4][N:3]=1"]}
{"input": "CC1=CC=C(O)C=C1.COC(=O)C1=CC(Cl)=CC=C1CCBr", "output": "COC(=O)C1=CC(Cl)=CC=C1COC1=CC=C(C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["BrC[CH2:3][C:4]1[CH:13]=[CH:12][C:11]([Cl:14])=[CH:10][C:5]=1[C:6]([O:8][CH3:9])=[O:7].[CH3:15][C:16]1[CH:21]=[CH:20][C:19]([OH:22])=[CH:18][CH:17]=1>>[Cl:14][C:11]1[CH:12]=[CH:13][C:4]([CH2:3][O:22][C:19]2[CH:20]=[CH:21][C:16]([CH3:15])=[CH:17][CH:18]=2)=[C:5]([CH:10]=1)[C:6]([O:8][CH3:9])=[O:7]"]}
{"input": "C1=CC=C(C2=CC=C(C3=CC=CC=N3)N=C2C2=CC=CC=C2)C=C1.C1=CC=C(NC2=CC=C(NC3=CC=CC=C3)C=C2)C=C1.CC(C)(C)O[Na].CC1=CC=CC(I)=C1.CC1=CC=CC=C1.CC1=CCC2CC1C2(C)C.Cl[Cu].O", "output": "CC1=CC=CC(N(C2=CC=CC=C2)C2=CC=C(N(C3=CC=CC=C3)C3=CC=CC(C)=C3)C=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([NH:7][C:8]2[CH:13]=[CH:12][C:11]([NH:14][C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=3)=[CH:10][CH:9]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.I[C:22]1[CH:23]=[C:24]([CH3:28])[CH:25]=[CH:26][CH:27]=1.C(O[Na])(C)(C)C.[CH3:35][C:36]1[CH:41]2C(C)(C)[CH:39]([CH2:40]2)[CH2:38][CH:37]=1>[Cu]Cl.C1(C2C=CC(C3C=CC=CN=3)=NC=2C2C=CC=CC=2)C=CC=CC=1.O.C1(C)C=CC=CC=1>[C:15]1([N:14]([C:38]2[CH:39]=[CH:40][CH:41]=[C:36]([CH3:35])[CH:37]=2)[C:11]2[CH:12]=[CH:13][C:8]([N:7]([C:1]3[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=3)[C:22]3[CH:27]=[CH:26][CH:25]=[C:24]([CH3:28])[CH:23]=3)=[CH:9][CH:10]=2)[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1"]}
{"input": "O=C(CNCC1=CC=C(OCC2=CC=CC=C2)C=C1)NCCOCC1=CC=CC=C1.O=C(N[C@@H](CC1=CNC=N1)C(=O)O)OCC1=CC=CC=C1.O=C(N[C@H](CC1=CNC=N1)C(=O)O)OCC1=CC=CC=C1", "output": "O=C(CN(CCCCOCC1=CC=CC=C1)C(=O)[C@H](CC1=CNC=N1)NC(=O)OCC1=CC=CC=C1)NCCOCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH2:7][O:8][CH2:9][CH2:10][NH:11][C:12](=[O:30])[CH2:13][NH:14][CH2:15][C:16]2[CH:21]=[CH:20]C(OCC3C=CC=CC=3)=CC=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:31]([NH:41][C@H:42]([C:49]([OH:51])=O)[CH2:43][C:44]1[N:48]=[CH:47][NH:46][CH:45]=1)([O:33][CH2:34][C:35]1[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=1)=[O:32].C(N[C@@H](C(O)=O)CC1N=CNC=1)([O:54][CH2:55][C:56]1[CH:61]=[CH:60][CH:59]=[CH:58][CH:57]=1)=O>>[C:35]1([CH2:34][O:33][C:31]([NH:41][C@H:42]([C:49]([N:14]([CH2:15][CH2:16][CH2:21][CH2:20][O:54][CH2:55][C:56]2[CH:61]=[CH:60][CH:59]=[CH:58][CH:57]=2)[CH2:13][C:12]([NH:11][CH2:10][CH2:9][O:8][CH2:7][C:1]2[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=2)=[O:30])=[O:51])[CH2:43][C:44]2[N:48]=[CH:47][NH:46][CH:45]=2)=[O:32])[CH:36]=[CH:37][CH:38]=[CH:39][CH:40]=1"]}
{"input": "Cl.N=C(CC1=CC=CC=C1N1C=NC2=CN=C3C=CC(C4=CC=CC=C4)=CC3=C21)NO.[Ni]", "output": "N=C(N)CC1=CC=CC=C1N1C=NC2=CN=C3C=CC(C4=CC=CC=C4)=CC3=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O[NH:2][C:3](=[NH:30])[CH2:4][C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[N:11]1[C:23]2[C:22]3[CH:21]=[C:20]([C:24]4[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=4)[CH:19]=[CH:18][C:17]=3[N:16]=[CH:15][C:14]=2[N:13]=[CH:12]1>Cl.[Ni]>[C:24]1([C:20]2[CH:19]=[CH:18][C:17]3[N:16]=[CH:15][C:14]4[N:13]=[CH:12][N:11]([C:6]5[CH:7]=[CH:8][CH:9]=[CH:10][C:5]=5[CH2:4][C:3]([NH2:30])=[NH:2])[C:23]=4[C:22]=3[CH:21]=2)[CH:25]=[CH:26][CH:27]=[CH:28][CH:29]=1"]}
{"input": "C=CC#N.Cl.NNC1=CC=CN=C1", "output": "NC1=NN(C2=CC=CN=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.Cl.[NH:3]([C:5]1[CH:6]=[N:7][CH:8]=[CH:9][CH:10]=1)[NH2:4].[C:11](#[N:14])[CH:12]=[CH2:13].N(C1C=NC=CC=1)N>>[N:7]1[CH:8]=[CH:9][CH:10]=[C:5]([N:3]2[CH2:13][CH2:12][C:11]([NH2:14])=[N:4]2)[CH:6]=1"]}
{"input": "C1CCCCC1.C1CCOC1.CCOCC.COC1=NC(C(F)(F)F)=C(Br)C(CO[Si](C)(C)C(C)(C)C)=C1Br.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Li]C1=CC=CC=C1", "output": "COC1=NC(C(F)(F)F)=CC(CO[Si](C)(C)C(C)(C)C)=C1Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si:1]([O:8][CH2:9][C:10]1[C:15](Br)=[C:14]([C:17]([F:20])([F:19])[F:18])[N:13]=[C:12]([O:21][CH3:22])[C:11]=1[Br:23])([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].C1([Li])C=CC=CC=1.C1CCCCC1.C(O)(=O)CC(CC(O)=O)(C(O)=O)O>O1CCCC1.C(OCC)C>[Br:23][C:11]1[C:12]([O:21][CH3:22])=[N:13][C:14]([C:17]([F:18])([F:19])[F:20])=[CH:15][C:10]=1[CH2:9][O:8][Si:1]([C:4]([CH3:6])([CH3:7])[CH3:5])([CH3:3])[CH3:2]"]}
{"input": "ClCCOCCCl.NC1=NN2C(C3=CC=C(Cl)C=C3)=C(C3=CC=CC=C3Cl)C=NC2=C1C(=O)NC1CCCC1", "output": "O=C(NC1CCCC1)C1=C2N=CC(C3=CC=CC=C3Cl)=C(C3=CC=C(Cl)C=C3)N2N=C1N1CCOCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:24]([C:25](=[O:32])[NH:26][CH:27]2[CH2:31][CH2:30][CH2:29][CH2:28]2)=[C:5]2[N:6]=[CH:7][C:8]([C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=3[Cl:23])=[C:9]([C:10]3[CH:15]=[CH:14][C:13]([Cl:16])=[CH:12][CH:11]=3)[N:4]2[N:3]=1.Cl[CH2:34][CH2:35][O:36][CH2:37][CH2:38]Cl>>[Cl:23][C:18]1[CH:19]=[CH:20][CH:21]=[CH:22][C:17]=1[C:8]1[CH:7]=[N:6][C:5]2[N:4]([N:3]=[C:2]([N:1]3[CH2:38][CH2:37][O:36][CH2:35][CH2:34]3)[C:24]=2[C:25](=[O:32])[NH:26][CH:27]2[CH2:31][CH2:30][CH2:29][CH2:28]2)[C:9]=1[C:10]1[CH:11]=[CH:12][C:13]([Cl:16])=[CH:14][CH:15]=1"]}
{"input": "CC(C)(C)OC(=O)C1=CC=C(N)C(CN(CCC2=CC=CC=C2)C(=O)OC(C)(C)C)=C1.ClCCl.O=C(O)C(F)(F)F", "output": "NC1=CC=C(C(=O)O)C=C1CNCCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:14]=[CH:13][C:5]([C:6]([O:8]C(C)(C)C)=[O:7])=[CH:4][C:3]=1[CH2:15][N:16](C(OC(C)(C)C)=O)[CH2:17][CH2:18][C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1.[C:32]([OH:38])([C:34]([F:37])([F:36])[F:35])=[O:33]>C(Cl)Cl>[F:35][C:34]([F:37])([F:36])[C:32]([OH:38])=[O:33].[NH2:1][C:2]1[CH:14]=[CH:13][C:5]([C:6]([OH:8])=[O:7])=[CH:4][C:3]=1[CH2:15][NH:16][CH2:17][CH2:18][C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1"]}
{"input": "CCOC(C)=O.NC1=CC(F)=C(F)C=C1N.O.O=C(O)C1=CC=C(Cl)C=C1", "output": "FC1=CC2=C(C=C1F)NC(C1=CC=C(Cl)C=C1)=N2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[C:6]([F:8])[C:5]([F:9])=[CH:4][C:3]=1[NH2:10].[Cl:11][C:12]1[CH:20]=[CH:19][C:15]([C:16](O)=O)=[CH:14][CH:13]=1.O>C(OCC)(=O)C>[Cl:11][C:12]1[CH:20]=[CH:19][C:15]([C:16]2[NH:10][C:3]3[CH:4]=[C:5]([F:9])[C:6]([F:8])=[CH:7][C:2]=3[N:1]=2)=[CH:14][CH:13]=1"]}
{"input": "CC(C)=O.CCOC(C)=O.C[Si](C)(C)CCOCCl.N#CC1=CNC=N1.O=C([O-])[O-].[K+]", "output": "C[Si](C)(C)CCOCN1C=NC(C#N)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH:5]=[C:4]([C:6]#[N:7])[N:3]=[CH:2]1.[CH3:8][Si:9]([CH3:16])([CH3:15])[CH2:10][CH2:11][O:12][CH2:13]Cl.C([O-])([O-])=O.[K+].[K+].CC(C)=O>C(OCC)(=O)C>[CH3:8][Si:9]([CH3:16])([CH3:15])[CH2:10][CH2:11][O:12][CH2:13][N:1]1[CH:5]=[C:4]([C:6]#[N:7])[N:3]=[CH:2]1", "[NH:1]1[CH:5]=[C:4]([C:6]#[N:7])[N:3]=[CH:2]1.[CH3:8][Si:9]([CH3:16])([CH3:15])[CH2:10][CH2:11][O:12][CH2:13]Cl.C([O-])([O-])=O.[K+].[K+].CC(C)=O>CCOC(C)=O>[CH3:8][Si:9]([CH3:16])([CH3:15])[CH2:10][CH2:11][O:12][CH2:13][N:1]1[CH:5]=[C:4]([C:6]#[N:7])[N:3]=[CH:2]1"]}
{"input": "CS(=O)[O-].CS(C)=O.O=C(O)[C@@H]1CCCN1.O=C([O-])[O-].OCC1COC2=C(F)C=C(Br)C=C2O1.[Cu]I.[K+].[Na+]", "output": "CS(=O)(=O)C1=CC(F)=C2OCC(CO)OC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[C:4]([F:14])[C:5]2[O:10][CH2:9][CH:8]([CH2:11][OH:12])[O:7][C:6]=2[CH:13]=1.[CH3:15][S:16]([O-:18])=[O:17].[Na+].N1CCC[C@H]1C(O)=O.C([O-])([O-])=O.[K+].[K+]>CS(C)=O.[Cu]I>[F:14][C:4]1[C:5]2[O:10][CH2:9][CH:8]([CH2:11][OH:12])[O:7][C:6]=2[CH:13]=[C:2]([S:16]([CH3:15])(=[O:18])=[O:17])[CH:3]=1"]}
{"input": "CCOC(=O)C1=CC=CC2=C1C(=O)C(C1=COC=C1)C(C1=CC=CC=C1)N2.CO.NN.O", "output": "O=C1NN=C2C3=C(C=CC=C13)NC(C1=CC=CC=C1)C2C1=COC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[CH:5]=[CH:4][C:3]([CH:6]2[C:15](=O)[C:14]3[C:13]([C:17]([O:19]CC)=O)=[CH:12][CH:11]=[CH:10][C:9]=3[NH:8][CH:7]2[C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)=[CH:2]1.O.[NH2:29][NH2:30]>CO>[O:1]1[CH:5]=[CH:4][C:3]([CH:6]2[C:15]3=[N:29][NH:30][C:17](=[O:19])[C:13]4[CH:12]=[CH:11][CH:10]=[C:9]([C:14]=43)[NH:8][CH:7]2[C:22]2[CH:23]=[CH:24][CH:25]=[CH:26][CH:27]=2)=[CH:2]1"]}
{"input": "COC(=O)C1=CNC=C1.ClCCl.O.O=C(Cl)CC1=CC=CC=C1", "output": "COC(=O)C1=CNC(C(=O)CC2=CC=CC=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH:5]=[CH:4][C:3]([C:6]([O:8][CH3:9])=[O:7])=[CH:2]1.C(Cl)Cl.[C:13]1([CH2:19][C:20](Cl)=[O:21])[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1>O>[C:13]1([CH2:19][C:20]([C:5]2[NH:1][CH:2]=[C:3]([C:6]([O:8][CH3:9])=[O:7])[CH:4]=2)=[O:21])[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1"]}
{"input": "C1CCOC1.C1COCCN1.C=CCCCCN(C)C(=O)C1CC(OC2=CC=NC(Cl)=N2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C.ClCCCl", "output": "CN1CCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC3=CC=NC(N4CCOCC4)=N3)CC2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([S:4]([NH:7][C:8]([C:10]2([NH:15][C:16]([CH:18]3[CH2:22][CH:21]([O:23][C:24]4[CH:29]=[CH:28][N:27]=[C:26](Cl)[N:25]=4)[CH2:20][CH:19]3[C:31]([N:33]([CH2:35][CH2:36][CH2:37][CH2:38][CH:39]=[CH2:40])[CH3:34])=[O:32])=[O:17])[CH2:12][CH:11]2C=C)=[O:9])(=[O:6])=[O:5])[CH2:3][CH2:2]1.[NH:41]1[CH2:46][CH2:45][O:44][CH2:43][CH2:42]1>C1COCC1.ClCCCl>[CH3:34][N:33]1[C:31](=[O:32])[CH:19]2[CH:18]([CH2:22][CH:21]([O:23][C:24]3[CH:29]=[CH:28][N:27]=[C:26]([N:41]4[CH2:46][CH2:45][O:44][CH2:43][CH2:42]4)[N:25]=3)[CH2:20]2)[C:16](=[O:17])[NH:15][C:10]2([C:8]([NH:7][S:4]([CH:1]3[CH2:3][CH2:2]3)(=[O:6])=[O:5])=[O:9])[CH:11]([CH2:12]2)[CH:40]=[CH:39][CH2:38][CH2:37][CH2:36][CH2:35]1"]}
{"input": "CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC1=NCCC2=C(C)C=CC=C12.[Na+]", "output": "CC1=CC=CC2=C1CCNC2C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[C:11]2[C:6](=[C:7]([CH3:12])[CH:8]=[CH:9][CH:10]=2)[CH2:5][CH2:4][N:3]=1.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>>[CH3:1][CH:2]1[C:11]2[C:6](=[C:7]([CH3:12])[CH:8]=[CH:9][CH:10]=2)[CH2:5][CH2:4][NH:3]1"]}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)N(C)CC(=O)O.CCCCCCCC/C=C\\CCCCCCCC(=O)O.CCN=C=NCCCN(C)C.CCO.CCOC(=O)CN.NCC(N)=O", "output": "CCCCCCCC/C=C\\CCCCCCCC(=O)NCC(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(=O)CN)C.C(O)(=O)CCCCCCC/C=C\\CCCCCCCC.CCN=C=NCCCN(C)C.NCC(N)=O.[C:44]([N:63]([CH2:65][C:66]([OH:68])=[O:67])C)(=[O:62])[CH2:45][CH2:46][CH2:47][CH2:48][CH2:49][CH2:50][CH2:51]/[CH:52]=[CH:53]\\[CH2:54][CH2:55][CH2:56][CH2:57][CH2:58][CH2:59][CH2:60][CH3:61]>CCO>[C:44]([NH:63][CH2:65][C:66]([OH:68])=[O:67])(=[O:62])[CH2:45][CH2:46][CH2:47][CH2:48][CH2:49][CH2:50][CH2:51]/[CH:52]=[CH:53]\\[CH2:54][CH2:55][CH2:56][CH2:57][CH2:58][CH2:59][CH2:60][CH3:61]"]}
{"input": "CC1CCN(C2=NC(C(F)(F)F)=CC=C2CN)CC1.CCN(CC)CC.CS(C)=O.O.O=C(NC1=CC=NC2=CC=CC=C12)OC1=CC=CC=C1", "output": "CC1CCN(C2=NC(C(F)(F)F)=CC=C2CNC(=O)NC2=CC=NC3=CC=CC=C23)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[C:4]([NH:11][C:12](=[O:20])OC2C=CC=CC=2)=[CH:3][CH:2]=1.[CH3:21][CH:22]1[CH2:27][CH2:26][N:25]([C:28]2[C:33]([CH2:34][NH2:35])=[CH:32][CH:31]=[C:30]([C:36]([F:39])([F:38])[F:37])[N:29]=2)[CH2:24][CH2:23]1.C(N(CC)CC)C>CS(C)=O.O>[CH3:21][CH:22]1[CH2:23][CH2:24][N:25]([C:28]2[C:33]([CH2:34][NH:35][C:12]([NH:11][C:4]3[C:5]4[C:10](=[CH:9][CH:8]=[CH:7][CH:6]=4)[N:1]=[CH:2][CH:3]=3)=[O:20])=[CH:32][CH:31]=[C:30]([C:36]([F:39])([F:37])[F:38])[N:29]=2)[CH2:26][CH2:27]1"]}
{"input": "C1COCCO1.O=CC(Cl)=CC1=CC=C([N+](=O)[O-])C([N+](=O)[O-])=C1.O=S(=O)(O)O.[Na+].[OH-]", "output": "C#CC1=CC=C([N+](=O)[O-])C([N+](=O)[O-])=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH-].[Na+].[N+:3]([C:6]1[CH:7]=[C:8]([CH:14]=[CH:15][C:16]=1[N+:17]([O-:19])=[O:18])[CH:9]=[C:10](Cl)C=O)([O-:5])=[O:4].S(=O)(=O)(O)O>O1CCOCC1>[N+:3]([C:6]1[CH:7]=[C:8]([C:9]#[CH:10])[CH:14]=[CH:15][C:16]=1[N+:17]([O-:19])=[O:18])([O-:5])=[O:4]"]}
{"input": "C1COCCO1.COC1=CC2=C(C=C1Cl)C(=O)NCC2.IC1=CN=CC=C1C1CC1.I[Cu]I.O=P([O-])([O-])[O-].[K+]", "output": "COC1=CC2=C(C=C1Cl)C(=O)N(C1=CN=CC=C1C1CC1)CC2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:11]=[C:10]2[C:5]([CH2:6][CH2:7][NH:8][C:9]2=[O:12])=[CH:4][C:3]=1[O:13][CH3:14].[CH:15]1([C:18]2[CH:23]=[CH:22][N:21]=[CH:20][C:19]=2I)[CH2:17][CH2:16]1.P([O-])([O-])([O-])=O.[K+].[K+].[K+]>[Cu](I)I.O1CCOCC1>[Cl:1][C:2]1[CH:11]=[C:10]2[C:5]([CH2:6][CH2:7][N:8]([C:19]3[CH:20]=[N:21][CH:22]=[CH:23][C:18]=3[CH:15]3[CH2:17][CH2:16]3)[C:9]2=[O:12])=[CH:4][C:3]=1[O:13][CH3:14]"]}
{"input": "BrC1=CC=C2C(OC3=CC=CC=C3)=NC=CC2=C1.CC(=O)[O-].[NH4+].[Na+].[OH-]", "output": "NC1=NC=CC2=CC(Br)=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[C:8](OC1C=CC=CC=1)=[N:7][CH:6]=[CH:5]2.C([O-])(=O)C.[NH4+:23].[OH-].[Na+]>>[NH2:23][C:8]1[C:9]2[C:4](=[CH:3][C:2]([Br:1])=[CH:11][CH:10]=2)[CH:5]=[CH:6][N:7]=1"]}
{"input": "C1=CC=NC=C1.ClCCl.O=C(Cl)OC1=CC=C([N+](=O)[O-])C=C1.O=C(OC1=CC=C(OC2=CC=CC=C2)C=C1)N1CCC(O)CC1", "output": "O=C(OC1=CC=C([N+](=O)[O-])C=C1)OC1CCN(C(=O)OC2=CC=C(OC3=CC=CC=C3)C=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]([C:8]1[CH:13]=[CH:12][C:11]([O:14][C:15]([N:17]2[CH2:22][CH2:21][CH:20]([OH:23])[CH2:19][CH2:18]2)=[O:16])=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.N1C=CC=CC=1.Cl[C:31]([O:33][C:34]1[CH:39]=[CH:38][C:37]([N+:40]([O-:42])=[O:41])=[CH:36][CH:35]=1)=[O:32]>C(Cl)Cl>[O:1]([C:8]1[CH:9]=[CH:10][C:11]([O:14][C:15]([N:17]2[CH2:18][CH2:19][CH:20]([O:23][C:31]([O:33][C:34]3[CH:35]=[CH:36][C:37]([N+:40]([O-:42])=[O:41])=[CH:38][CH:39]=3)=[O:32])[CH2:21][CH2:22]2)=[O:16])=[CH:12][CH:13]=1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)[C-]2C=CC=C2)C=C1.C1COCCO1.CC(=O)[O-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1=NN=C2C=C(Br)C=CN12.ClCCl.Cl[Pd]Cl.[Fe+2].[K+]", "output": "CC1=NN=C2C=C(B(O)O)C=CN12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][N:5]2[C:8]([CH3:11])=[N:9][N:10]=[C:4]2[CH:3]=1.C(Cl)Cl.[B:15]1(B2OC(C)(C)C(C)(C)O2)[O:19]C(C)(C)C(C)(C)[O:16]1.CC([O-])=O.[K+]>C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2].O1CCOCC1>[CH3:11][C:8]1[N:5]2[CH:6]=[CH:7][C:2]([B:15]([OH:19])[OH:16])=[CH:3][C:4]2=[N:10][N:9]=1"]}
{"input": "CCN=C=NCCCN(C)C.CCS(=O)(=O)C1=CC=C(C(=O)O)C(Cl)=C1OCC1CCCC1.CN(C)C1=CC=CC=N1.Cl.ClCCl.O=C1CCCC(=O)C1", "output": "CCS(=O)(=O)C1=CC=C(C(=O)OC2=CC(=O)CCC2)C(Cl)=C1OCC1CCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:10]([O:11][CH2:12][CH:13]2[CH2:17][CH2:16][CH2:15][CH2:14]2)=[C:9]([S:18]([CH2:21][CH3:22])(=[O:20])=[O:19])[CH:8]=[CH:7][C:3]=1[C:4]([OH:6])=[O:5].[C:23]1(=O)[CH2:28][CH2:27][CH2:26][C:25](=[O:29])[CH2:24]1.Cl.CN(C)CCCN=C=NCC.CN(C1C=CC=CN=1)C>C(Cl)Cl>[Cl:1][C:2]1[C:10]([O:11][CH2:12][CH:13]2[CH2:17][CH2:16][CH2:15][CH2:14]2)=[C:9]([S:18]([CH2:21][CH3:22])(=[O:20])=[O:19])[CH:8]=[CH:7][C:3]=1[C:4]([O:6][C:23]1[CH2:28][CH2:27][CH2:26][C:25](=[O:29])[CH:24]=1)=[O:5]"]}
{"input": "CC(=O)O.CCCCCC.CCOC(C)=O.COC(=O)C1=CC([N+](=O)[O-])=CC=C1SC.O.[Fe]", "output": "COC(=O)C1=CC(N)=CC=C1SC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][S:2][C:3]1[CH:12]=[CH:11][C:10]([N+:13]([O-])=O)=[CH:9][C:4]=1[C:5]([O:7][CH3:8])=[O:6].C(O)(=O)C.O>[Fe].C(OCC)(=O)C.CCCCCC>[CH3:1][S:2][C:3]1[CH:12]=[CH:11][C:10]([NH2:13])=[CH:9][C:4]=1[C:5]([O:7][CH3:8])=[O:6]"]}
{"input": "B1C2CCCC1CCC2.C=CC1=CC=C(Br)C=C1CC.CC1=CC(Br)=CC=C1CCO", "output": "CCC1=CC(Br)=CC=C1CCO", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][CH2:9][OH:10])=[C:4]([CH3:11])[CH:3]=1.Br[C:13]1C=CC(C=C)=C(CC)C=1.B1C2CCCC1CCC2>>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][CH2:9][OH:10])=[C:4]([CH2:11][CH3:13])[CH:3]=1"]}
{"input": "CC1=C(C)C(C)=C(Br)C(C)=C1C.COC(=O)CCNC(=O)C1=CC=C(C(CCCC(F)(F)F)OC2=CC=C(B3OC(C)(C)C(C)(C)O3)C=C2)C=C1", "output": "CC1=C(C)C(C)=C(OC(CCCC(F)(F)F)C2=CC=C(C(=O)NCCC(=O)O)C=C2)C(C)=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3](=[O:39])[CH2:4][CH2:5][NH:6][C:7](=[O:38])[C:8]1[CH:13]=[CH:12][C:11]([CH:14]([O:22][C:23]2[CH:28]=[CH:27]C(B3OC(C)(C)C(C)(C)O3)=[CH:25][CH:24]=2)[CH2:15][CH2:16][CH2:17][C:18]([F:21])([F:20])[F:19])=[CH:10][CH:9]=1.Br[C:41]1[C:46](C)=C(C)[C:44](C)=[C:43](C)[C:42]=1[CH3:51]>>[CH3:27][C:28]1[C:43]([CH3:44])=[C:42]([CH3:51])[C:41]([CH3:46])=[C:24]([CH3:25])[C:23]=1[O:22][CH:14]([C:11]1[CH:10]=[CH:9][C:8]([C:7]([NH:6][CH2:5][CH2:4][C:3]([OH:2])=[O:39])=[O:38])=[CH:13][CH:12]=1)[CH2:15][CH2:16][CH2:17][C:18]([F:19])([F:21])[F:20]"]}
{"input": "C1=CC=C(COC[C@H]2[C@@H]3O[C@@H]3C[C@@H]2OCC2=CC=CC=C2)C=C1.CCCCCC.CCCCCCC.CCCNCCC.CCOC(C)=O.COC(C)(C)C.C[Si](C)(C)Cl.[Li]CCCC", "output": "C[Si](C)(C)O[C@H]1C=C(COCC2=CC=CC=C2)[C@@H](OCC2=CC=CC=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(NCCC)CC.C([Li])CCC.CCCCCC.[CH2:19]([O:26][C@H:27]1[CH2:32][C@@H:31]2[C@@H:29]([O:30]2)[C@@H:28]1[CH2:33][O:34][CH2:35][C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1)[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1.Cl[Si:43]([CH3:46])([CH3:45])[CH3:44]>COC(C)(C)C.C(OCC)(=O)C.CCCCCCC>[CH2:19]([O:26][C@H:27]1[CH2:32][C@@H:31]([O:30][Si:43]([CH3:46])([CH3:45])[CH3:44])[CH:29]=[C:28]1[CH2:33][O:34][CH2:35][C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1)[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1"]}
{"input": "C=CCN.CCO.O=C(O)C1CC(O)C2=CC(Cl)=CC=C2O1.O=C1CC(C(=O)O)OC2=CC=C(Cl)C=C12.[BH4-].[Na+]", "output": "C=CCNC(=O)C1C=C(O)C2=CC(Cl)=CC=C2O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[O:10][CH:9]([C:11]([OH:13])=O)[CH2:8][CH:7]([OH:14])[C:6]=2[CH:15]=1.ClC1C=CC2OC(C(O)=O)CC(=O)C=2C=1.[BH4-].[Na+].[CH2:33]([NH2:36])[CH:34]=[CH2:35]>C(O)C>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[O:10][CH:9]([C:11]([NH:36][CH2:33][CH:34]=[CH2:35])=[O:13])[CH:8]=[C:7]([OH:14])[C:6]=2[CH:15]=1"]}
{"input": "CCN=C=NCCCN(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCCCC(=O)O)C(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C1CCC(=O)N1O", "output": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCCCC(=O)ON1C(=O)CCC1=O)C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][N:9]([CH3:70])[C@H:10]([C:14]([NH:16][C@H:17]([C:21]([N:23]([C@@H:25]([C@@H:66]([CH3:69])[CH2:67][CH3:68])[C@H:26]([O:64][CH3:65])[CH2:27][C:28]([N:30]1[CH2:34][CH2:33][CH2:32][C@H:31]1[C@H:35]([O:62][CH3:63])[C@@H:36]([CH3:61])[C:37]([NH:39][C@@H:40]([CH2:51][C:52]1[C:60]2[C:55](=[CH:56][CH:57]=[CH:58][CH:59]=2)[NH:54][CH:53]=1)[C:41]([NH:43][CH2:44][C:45]1[CH:50]=[CH:49][CH:48]=[CH:47][CH:46]=1)=[O:42])=[O:38])=[O:29])[CH3:24])=[O:22])[CH:18]([CH3:20])[CH3:19])=[O:15])[CH:11]([CH3:13])[CH3:12])([OH:3])=[O:2].O[N:72]1[C:76](=[O:77])[CH2:75][CH2:74][C:73]1=[O:78].Cl.CN(C)CCCN=C=NCC>ClCCl.CN(C1C=CN=CC=1)C>[O:78]=[C:73]1[CH2:74][CH2:75][C:76](=[O:77])[N:72]1[O:2][C:1](=[O:3])[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][N:9]([CH3:70])[C@H:10]([C:14]([NH:16][C@H:17]([C:21]([N:23]([C@@H:25]([C@@H:66]([CH3:69])[CH2:67][CH3:68])[C@H:26]([O:64][CH3:65])[CH2:27][C:28]([N:30]1[CH2:34][CH2:33][CH2:32][C@H:31]1[C@H:35]([O:62][CH3:63])[C@@H:36]([CH3:61])[C:37]([NH:39][C@@H:40]([CH2:51][C:52]1[C:60]2[C:55](=[CH:56][CH:57]=[CH:58][CH:59]=2)[NH:54][CH:53]=1)[C:41]([NH:43][CH2:44][C:45]1[CH:50]=[CH:49][CH:48]=[CH:47][CH:46]=1)=[O:42])=[O:38])=[O:29])[CH3:24])=[O:22])[CH:18]([CH3:19])[CH3:20])=[O:15])[CH:11]([CH3:13])[CH3:12]"]}
{"input": "NCCCN1CCC(C(NC2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1.O=C=NC1=CC=CC=C1", "output": "O=C(NCCCN1CCC(C(NC2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1)NC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]([NH:19][C:20]2[CH:25]=[CH:24][C:23]([F:26])=[CH:22][CH:21]=2)[CH:9]2[CH2:14][CH2:13][N:12]([CH2:15][CH2:16][CH2:17][NH2:18])[CH2:11][CH2:10]2)=[CH:4][CH:3]=1.[C:27]1([N:33]=[C:34]=[O:35])[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1>>[F:1][C:2]1[CH:3]=[CH:4][C:5]([CH:8]([NH:19][C:20]2[CH:21]=[CH:22][C:23]([F:26])=[CH:24][CH:25]=2)[CH:9]2[CH2:14][CH2:13][N:12]([CH2:15][CH2:16][CH2:17][NH:18][C:34]([NH:33][C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=3)=[O:35])[CH2:11][CH2:10]2)=[CH:6][CH:7]=1"]}
{"input": "CO.N#CCC(C1CCCC1)N1C=C(C2=CC=NC(NC3=CC=C([N+](=O)[O-])C=C3)=N2)C=N1.[Pd]", "output": "N#CCC(C1CCCC1)N1C=C(C2=CC=NC(NC3=CC=C(N)C=C3)=N2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([CH:6]([N:10]2[CH:14]=[C:13]([C:15]3[CH:20]=[CH:19][N:18]=[C:17]([NH:21][C:22]4[CH:27]=[CH:26][C:25]([N+:28]([O-])=O)=[CH:24][CH:23]=4)[N:16]=3)[CH:12]=[N:11]2)[CH2:7][C:8]#[N:9])[CH2:5][CH2:4][CH2:3][CH2:2]1>CO.[Pd]>[NH2:28][C:25]1[CH:26]=[CH:27][C:22]([NH:21][C:17]2[N:16]=[C:15]([C:13]3[CH:12]=[N:11][N:10]([CH:6]([CH:1]4[CH2:5][CH2:4][CH2:3][CH2:2]4)[CH2:7][C:8]#[N:9])[CH:14]=3)[CH:20]=[CH:19][N:18]=2)=[CH:23][CH:24]=1"]}
{"input": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CI.ClC1=CC=CC(N2CCNCC2)=C1", "output": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(C2=CC=CC(Cl)=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([N:8]2[CH2:13][CH2:12][NH:11][CH2:10][CH2:9]2)[CH:5]=[CH:6][CH:7]=1.I[CH2:15][C:16](=[O:38])[C@@H:17]1[C@:34]2([CH3:35])[C@H:20]([C@H:21]3[C:31](=[CH:32][CH2:33]2)[C@:29]2([CH3:30])[C:24](=[CH:25][C:26](=[O:36])[CH:27]=[CH:28]2)[CH2:23][CH2:22]3)[CH2:19][C@H:18]1[CH3:37]>>[Cl:1][C:2]1[CH:3]=[C:4]([N:8]2[CH2:13][CH2:12][N:11]([CH2:15][C:16](=[O:38])[C@@H:17]3[C@:34]4([CH3:35])[C@H:20]([C@H:21]5[C:31](=[CH:32][CH2:33]4)[C@:29]4([CH3:30])[C:24](=[CH:25][C:26](=[O:36])[CH:27]=[CH:28]4)[CH2:23][CH2:22]5)[CH2:19][C@H:18]3[CH3:37])[CH2:10][CH2:9]2)[CH:5]=[CH:6][CH:7]=1"]}
{"input": "CO.COCCOCOC1=CC(C2=CC=C(OCCCOC3CCCCO3)C=C2)=CC(C2=CC=C(OCCCOC3CCCCO3)C=C2)=C1.Cl.O", "output": "OCCCOC1=CC=C(C2=CC(O)=CC(C3=CC=C(OCCCO)C=C3)=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["COCCOC[O:7][C:8]1[CH:9]=[C:10]([C:31]2[CH:36]=[CH:35][C:34]([O:37][CH2:38][CH2:39][CH2:40][O:41]C3CCCCO3)=[CH:33][CH:32]=2)[CH:11]=[C:12]([C:14]2[CH:19]=[CH:18][C:17]([O:20][CH2:21][CH2:22][CH2:23][O:24]C3CCCCO3)=[CH:16][CH:15]=2)[CH:13]=1.Cl>CO.O>[OH:41][CH2:40][CH2:39][CH2:38][O:37][C:34]1[CH:33]=[CH:32][C:31]([C:10]2[CH:9]=[C:8]([OH:7])[CH:13]=[C:12]([C:14]3[CH:19]=[CH:18][C:17]([O:20][CH2:21][CH2:22][CH2:23][OH:24])=[CH:16][CH:15]=3)[CH:11]=2)=[CH:36][CH:35]=1"]}
{"input": "CC(C)=O.CC1=CC(C)=NC(N2CCN(C3=CC=C(N)C=C3)CC2)=C1.CC1=CC(C2=CC=CC=C2)=C(C(=O)C(=O)Cl)N1C.CCN(CC)CC.ClCCl", "output": "CC1=CC(C)=NC(N2CCN(C3=CC=C(NC(=O)C(=O)C4=C(C5=CC=CC=C5)C=C(C)N4C)C=C3)CC2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[C:6]([CH3:7])=[CH:5][C:4]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)=[C:3]1[C:14](=[O:18])[C:15](Cl)=[O:16].[CH3:19][C:20]1[CH:25]=[C:24]([CH3:26])[N:23]=[C:22]([N:27]2[CH2:32][CH2:31][N:30]([C:33]3[CH:38]=[CH:37][C:36]([NH2:39])=[CH:35][CH:34]=3)[CH2:29][CH2:28]2)[CH:21]=1.C(N(CC)CC)C>ClCCl.CC(C)=O>[CH3:1][N:2]1[C:6]([CH3:7])=[CH:5][C:4]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)=[C:3]1[C:14](=[O:18])[C:15]([NH:39][C:36]1[CH:35]=[CH:34][C:33]([N:30]2[CH2:31][CH2:32][N:27]([C:22]3[CH:21]=[C:20]([CH3:19])[CH:25]=[C:24]([CH3:26])[N:23]=3)[CH2:28][CH2:29]2)=[CH:38][CH:37]=1)=[O:16]"]}
{"input": "C1CCOC1.CC(=O)C(=O)O.CCN(CC)CC.Cl.NNC1=CC=C(Cl)C=C1.O=C(N1C=CN=C1)N1C=CN=C1", "output": "C/C(=N\\NC1=CC=C(Cl)C=C1)C(=O)NNC1=CC=C(Cl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([OH:6])(=O)C(C)=O.C1N=CN(C(N2C=[N:17][CH:16]=[CH:15]2)=O)C=1.[ClH:19].[Cl:20][C:21]1[CH:26]=[CH:25][C:24]([NH:27][NH2:28])=[CH:23][CH:22]=1.C([N:31]([CH2:34][CH3:35])CC)C.Cl.O1[CH2:41][CH2:40][CH2:39][CH2:38]1>>[Cl:20][C:21]1[CH:26]=[CH:25][C:24]([NH:27][NH:28][C:1](=[O:6])/[C:34](=[N:31]/[NH:17][C:16]2[CH:15]=[CH:38][C:39]([Cl:19])=[CH:40][CH:41]=2)/[CH3:35])=[CH:23][CH:22]=1"]}
{"input": "C1CCOC1.CC(C)NC(C)C.CC(C)[N-]C(C)C.CCN(CC)C(=O)C1=CC=CC(OC(C)C)=C1C1=CC=C(OC)C=C1OC.[Li+].[Li]CCCC", "output": "COC1=CC(OC)=C2C(=C1)C(=O)C1=CC=CC(OC(C)C)=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Li+].CC([N-][CH:6]([CH3:8])[CH3:7])C.[CH2:9]([Li])[CH2:10][CH2:11]C.C(NC(C)C)(C)C.C(N(CC)[C:24]([C:26]1[C:27]([C:36]2[CH:41]=[CH:40][C:39]([O:42][CH3:43])=[CH:38][C:37]=2[O:44][CH3:45])=C(OC(C)C)C=C[CH:31]=1)=[O:25])C.[O:48]1CCCC1>>[CH:10]([O:48][C:7]1[CH:6]=[CH:8][CH:31]=[C:26]2[C:27]=1[C:36]1[C:37]([O:44][CH3:45])=[CH:38][C:39]([O:42][CH3:43])=[CH:40][C:41]=1[C:24]2=[O:25])([CH3:11])[CH3:9]"]}
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{"input": "CCN(CC)CC.COC(=O)[C@@H](CNC(=O)C1=CC=CC=C1)[C@@H](C)O.Cl", "output": "C[C@@H](O)[C@H](CN)C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([NH:9][CH2:10][C@@H:11]([C@H:16]([OH:18])[CH3:17])[C:12]([O:14]C)=[O:13])(=O)C1C=CC=CC=1.C(N(CC)CC)C>Cl>[NH2:9][CH2:10][C@@H:11]([C@H:16]([OH:18])[CH3:17])[C:12]([OH:14])=[O:13]"]}
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{"input": "CC(C)(C)C(=O)OCOC(=O)C(=O)Cl.CCN(CC)CC.C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)C1=CC=CC(C(=O)OC(C)(C)C)=C1.ClCCl", "output": "C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(=O)C(=O)OCOC(=O)C(C)(C)C)[C@@H]1CC(=O)C1=CC=CC(C(=O)OC(C)(C)C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si:1]([O:8][C@@H:9]([C@H:11]1[C:14](=[O:15])[NH:13][C@@H:12]1[CH2:16][C:17]([C:19]1[CH:20]=[C:21]([CH:29]=[CH:30][CH:31]=1)[C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23])=[O:18])[CH3:10])([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].C(N(CC)CC)C.[C:39]([O:45][CH2:46][O:47][C:48](=[O:52])[C:49](Cl)=[O:50])(=[O:44])[C:40]([CH3:43])([CH3:42])[CH3:41]>C(Cl)Cl>[Si:1]([O:8][C@@H:9]([C@H:11]1[C:14](=[O:15])[N:13]([C:49](=[O:50])[C:48]([O:47][CH2:46][O:45][C:39](=[O:44])[C:40]([CH3:41])([CH3:42])[CH3:43])=[O:52])[C@@H:12]1[CH2:16][C:17]([C:19]1[CH:20]=[C:21]([CH:29]=[CH:30][CH:31]=1)[C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23])=[O:18])[CH3:10])([C:4]([CH3:7])([CH3:5])[CH3:6])([CH3:3])[CH3:2]"]}
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{"input": "CC#N.CC(C)(C)OC(=O)N1CC2CNCC(C1)O2.CS(=O)(=O)OCCN(CC1=CC=CC=C1)S(C)(=O)=O.O=C([O-])[O-].[Br-].[K+].[Li+]", "output": "CC(C)(C)OC(=O)N1CC2CN(CCN(CC3=CC=CC=C3)S(C)(=O)=O)CC(C1)O2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:8]([S:16]([CH3:19])(=[O:18])=[O:17])[CH2:9][CH2:10]OS(C)(=O)=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:20]([O:24][C:25]([N:27]1[CH2:34][CH:33]2[O:35][CH:29]([CH2:30][NH:31][CH2:32]2)[CH2:28]1)=[O:26])([CH3:23])([CH3:22])[CH3:21].C([O-])([O-])=O.[K+].[K+].[Br-].[Li+]>C(#N)C>[C:20]([O:24][C:25]([N:27]1[CH2:28][CH:29]2[O:35][CH:33]([CH2:32][N:31]([CH2:10][CH2:9][N:8]([CH2:1][C:2]3[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=3)[S:16]([CH3:19])(=[O:18])=[O:17])[CH2:30]2)[CH2:34]1)=[O:26])([CH3:23])([CH3:21])[CH3:22]"]}
{"input": "CC(=O)O.CC(=O)[O-].CN(C)C=O.CN1N=C(C(C)(C)C)C=C1N.COC1=CC=C(Br)C(C(=O)O)=C1.O.O=C([O-])[O-].[Cu+2].[K+]", "output": "COC1=CC=C(NC2=CC(C(C)(C)C)=NN2C)C(C(=O)O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:10]=[CH:9][C:8]([O:11][CH3:12])=[CH:7][C:3]=1[C:4]([OH:6])=[O:5].C(=O)([O-])[O-].[K+].[K+].[NH2:19][C:20]1[N:24]([CH3:25])[N:23]=[C:22]([C:26]([CH3:29])([CH3:28])[CH3:27])[CH:21]=1.C(O)(=O)C>CN(C=O)C.O.C([O-])(=O)C.[Cu+2].C([O-])(=O)C>[C:26]([C:22]1[CH:21]=[C:20]([NH:19][C:2]2[CH:10]=[CH:9][C:8]([O:11][CH3:12])=[CH:7][C:3]=2[C:4]([OH:6])=[O:5])[N:24]([CH3:25])[N:23]=1)([CH3:29])([CH3:27])[CH3:28]"]}
{"input": "CCO.COC(=O)C1=C2C=CC=CC2=NC2=C1C=CS2.Cl.[Na+].[OH-]", "output": "O=C(O)C1=C2C=CC=CC2=NC2=C1C=CS2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3]([C:5]1[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[N:8]=[C:7]2[S:15][CH:16]=[CH:17][C:6]=12)=[O:4].[OH-].[Na+].Cl>C(O)C>[S:15]1[C:7]2=[N:8][C:9]3[C:14]([C:5]([C:3]([OH:4])=[O:2])=[C:6]2[CH:17]=[CH:16]1)=[CH:13][CH:12]=[CH:11][CH:10]=3"]}
{"input": "CC(=O)OC[C@H]1O[C@@H](N2N=CC(C(N)=S)=N2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CO.C[O-].[Na+]", "output": "NC(=S)C1=NN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O-].[Na+].C([O:7][C@@H:8]1[C@H:12]([O:13]C(=O)C)[C@@H:11]([CH2:17][O:18]C(=O)C)[O:10][C@H:9]1[N:22]1[N:26]=[C:25]([C:27](=[S:29])[NH2:28])[CH:24]=[N:23]1)(=O)C>CO>[C@@H:9]1([N:22]2[N:26]=[C:25]([C:27](=[S:29])[NH2:28])[CH:24]=[N:23]2)[O:10][C@H:11]([CH2:17][OH:18])[C@@H:12]([OH:13])[C@H:8]1[OH:7]"]}
{"input": "C1=CC=CC=C1.N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O.O=C(OC1=CC=CC=C1)N1C=CC=CC1CC1=CC=CC=C1", "output": "ClC1=CC=NC(CC2=CC=CC=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([CH:8]1[CH:13]=[CH:12][CH:11]=[CH:10][N:9]1C(OC1C=CC=CC=1)=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Cl:23]C1C(=O)C(C#N)=C(C#N)C(=O)C=1Cl>C1C=CC=CC=1>[CH2:1]([C:8]1[CH:13]=[C:12]([Cl:23])[CH:11]=[CH:10][N:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "CC(=O)O.CCOC(=O)CC(=O)C(=O)OCC.NC1=NNC=C1.O.[NaH]", "output": "CCOC(=O)C1=CC(O)=NC2=C1C=NN2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:6]=[CH:5][NH:4][N:3]=1.[Na].[C:8](OCC)(=[O:17])[CH2:9][C:10]([C:12]([O:14][CH2:15][CH3:16])=[O:13])=O.C(O)(=O)C>O>[CH2:15]([O:14][C:12]([C:10]1[C:6]2[CH:5]=[N:4][NH:3][C:2]=2[N:1]=[C:8]([OH:17])[CH:9]=1)=[O:13])[CH3:16]"]}
{"input": "BrBr.CSC1=C(C(=O)O)N2N=C(C)C(NC(=O)OC(C)(C)C)=C2S1.ClC(Cl)Cl.O=C([O-])[O-].[Ag+2].[K+].[OH-]", "output": "CSC1=C(Br)N2N=C(C)C(NC(=O)OC(C)(C)C)=C2S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([NH:8][C:9]1[C:10]([CH3:22])=[N:11][N:12]2[C:16](C(O)=O)=[C:15]([S:20][CH3:21])[S:14][C:13]=12)=[O:7])([CH3:4])([CH3:3])[CH3:2].[OH-].[K+].[Br:25]Br>C(=O)([O-])[O-].[Ag+2].C(Cl)(Cl)Cl>[C:1]([O:5][C:6](=[O:7])[NH:8][C:9]1[C:10]([CH3:22])=[N:11][N:12]2[C:16]([Br:25])=[C:15]([S:20][CH3:21])[S:14][C:13]=12)([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "CC1=C(C)C2=NC(C3=CC=C(F)C=C3)=C(C3=CC=NC(NC(=O)OC(C)(C)C)=C3)N2N=C1N1CC2CN(CC3=CC=CC=C3)CC2C1.ClCCl.N.O.O=C(O)C(F)(F)F", "output": "CC1=C(C)C2=NC(C3=CC=C(F)C=C3)=C(C3=CC=NC(N)=C3)N2N=C1N1CC2CN(CC3=CC=CC=C3)CC2C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:8]1[CH2:12][CH:11]2[CH2:13][N:14]([C:16]3[C:17]([CH3:47])=[C:18]([CH3:46])[C:19]4[N:20]([C:22]([C:32]5[CH:37]=[CH:36][N:35]=[C:34]([NH:38]C(=O)OC(C)(C)C)[CH:33]=5)=[C:23]([C:25]5[CH:30]=[CH:29][C:28]([F:31])=[CH:27][CH:26]=5)[N:24]=4)[N:21]=3)[CH2:15][CH:10]2[CH2:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.FC(F)(F)C(O)=O.O.N>ClCCl>[CH2:1]([N:8]1[CH2:9][CH:10]2[CH2:15][N:14]([C:16]3[C:17]([CH3:47])=[C:18]([CH3:46])[C:19]4[N:20]([C:22]([C:32]5[CH:37]=[CH:36][N:35]=[C:34]([NH2:38])[CH:33]=5)=[C:23]([C:25]5[CH:26]=[CH:27][C:28]([F:31])=[CH:29][CH:30]=5)[N:24]=4)[N:21]=3)[CH2:13][CH:11]2[CH2:12]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "CN(C)CCOC1=CC=C(N)C=C1C1=CC=NN1C.O=C=NC1=CC=C(F)C=C1", "output": "CN(C)CCOC1=CC=C(NC(=O)NC2=CC=C(F)C=C2)C=C1C1=CC=NN1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]([CH3:19])[CH2:3][CH2:4][O:5][C:6]1[CH:11]=[CH:10][C:9]([NH2:12])=[CH:8][C:7]=1[C:13]1[N:14]([CH3:18])[N:15]=[CH:16][CH:17]=1.[F:20][C:21]1[CH:26]=[CH:25][C:24]([N:27]=[C:28]=[O:29])=[CH:23][CH:22]=1>>[CH3:1][N:2]([CH3:19])[CH2:3][CH2:4][O:5][C:6]1[CH:11]=[CH:10][C:9]([NH:12][C:28]([NH:27][C:24]2[CH:25]=[CH:26][C:21]([F:20])=[CH:22][CH:23]=2)=[O:29])=[CH:8][C:7]=1[C:13]1[N:14]([CH3:18])[N:15]=[CH:16][CH:17]=1"]}
{"input": "CC(C)CCN1C(CN2C(=O)N(C3CC3)C3=CC=NC=C32)=NC2=CC(C#N)=CN=C21.CO.N.[Ni]", "output": "CC(C)CCN1C(CN2C(=O)N(C3CC3)C3=CC=NC=C32)=NC2=CC(CN)=CN=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([N:4]2[C:12]3[CH:11]=[CH:10][N:9]=[CH:8][C:7]=3[N:6]([CH2:13][C:14]3[N:24]([CH2:25][CH2:26][CH:27]([CH3:29])[CH3:28])[C:17]4=[N:18][CH:19]=[C:20]([C:22]#[N:23])[CH:21]=[C:16]4[N:15]=3)[C:5]2=[O:30])[CH2:3][CH2:2]1>CO.N.[Ni]>[NH2:23][CH2:22][C:20]1[CH:21]=[C:16]2[N:15]=[C:14]([CH2:13][N:6]3[C:7]4[CH:8]=[N:9][CH:10]=[CH:11][C:12]=4[N:4]([CH:1]4[CH2:2][CH2:3]4)[C:5]3=[O:30])[N:24]([CH2:25][CH2:26][CH:27]([CH3:29])[CH3:28])[C:17]2=[N:18][CH:19]=1"]}
{"input": "COP(=O)(CC(=O)C1=C(C2CC2)N(C(C)(C)C)N=C1)OC.NN.O.O=C1C(=O)C2CCC1C2", "output": "CC(C)(C)N1N=CC(C2=CC3=C(N=N2)C2CCC3C2)=C1C1CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]12[CH2:7][CH:4]([CH2:5][CH2:6]1)[C:3](=O)[C:2]2=O.COP([CH2:16][C:17]([C:19]1[CH:20]=[N:21][N:22]([C:27]([CH3:30])([CH3:29])[CH3:28])[C:23]=1[CH:24]1[CH2:26][CH2:25]1)=O)(=O)OC.O.[NH2:32][NH2:33]>>[C:27]([N:22]1[C:23]([CH:24]2[CH2:26][CH2:25]2)=[C:19]([C:17]2[CH:16]=[C:3]3[C:2]([CH:1]4[CH2:7][CH:4]3[CH2:5][CH2:6]4)=[N:33][N:32]=2)[CH:20]=[N:21]1)([CH3:30])([CH3:29])[CH3:28]"]}
{"input": "CCN(CC)CC.CN(C)C=O.COC(=O)CCC1=CC=C(C(=O)NC[C@H](N)C(=O)OC(C)(C)C)C=C1.O=S(=O)(Cl)C1=CC=CC2=CC=CC=C12", "output": "COC(=O)CCC1=CC=C(C(=O)NC[C@H](NS(=O)(=O)C2=CC=CC3=CC=CC=C23)C(=O)OC(C)(C)C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:25])[C@@H:7]([NH2:24])[CH2:8][NH:9][C:10](=[O:23])[C:11]1[CH:16]=[CH:15][C:14]([CH2:17][CH2:18][C:19]([O:21][CH3:22])=[O:20])=[CH:13][CH:12]=1)([CH3:4])([CH3:3])[CH3:2].C(N(CC)CC)C.[C:33]1([S:43](Cl)(=[O:45])=[O:44])[C:42]2[C:37](=[CH:38][CH:39]=[CH:40][CH:41]=2)[CH:36]=[CH:35][CH:34]=1>CN(C)C=O>[C:1]([O:5][C:6](=[O:25])[C@@H:7]([NH:24][S:43]([C:33]1[C:42]2[C:37](=[CH:38][CH:39]=[CH:40][CH:41]=2)[CH:36]=[CH:35][CH:34]=1)(=[O:45])=[O:44])[CH2:8][NH:9][C:10](=[O:23])[C:11]1[CH:12]=[CH:13][C:14]([CH2:17][CH2:18][C:19]([O:21][CH3:22])=[O:20])=[CH:15][CH:16]=1)([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "CC(C)(C)C1=CC=C(O)C=C1.CN(C)C=O.O.O=C(NC1=CC=CC=C1)C1=CC([N+](=O)[O-])=CC=C1F.[H-].[H][H].[Na+]", "output": "CC(C)(C)C1=CC=C(OC2=CC=C([N+](=O)[O-])C=C2C(=O)NC2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[C:3]([C:7]1[CH:12]=[CH:11][C:10]([OH:13])=[CH:9][CH:8]=1)([CH3:6])([CH3:5])[CH3:4].[H][H].F[C:17]1[CH:31]=[CH:30][C:29]([N+:32]([O-:34])=[O:33])=[CH:28][C:18]=1[C:19]([NH:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)=[O:20]>CN(C)C=O.O>[C:3]([C:7]1[CH:8]=[CH:9][C:10]([O:13][C:17]2[CH:31]=[CH:30][C:29]([N+:32]([O-:34])=[O:33])=[CH:28][C:18]=2[C:19]([NH:21][C:22]2[CH:23]=[CH:24][CH:25]=[CH:26][CH:27]=2)=[O:20])=[CH:11][CH:12]=1)([CH3:6])([CH3:4])[CH3:5]"]}
{"input": "C1CCOC1.CC1=C(I)C=C(C(=O)O)N1CC1=CC=CC=C1.O=C(N1C=CN=C1)N1C=CN=C1.[NH4+].[OH-]", "output": "CC1=C(I)C=C(C(N)=O)N1CC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:8]1[C:12]([CH3:13])=[C:11]([I:14])[CH:10]=[C:9]1[C:15]([OH:17])=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(N1C=CN=C1)([N:20]1C=CN=C1)=O.[OH-].[NH4+]>O1CCCC1>[CH2:1]([N:8]1[C:12]([CH3:13])=[C:11]([I:14])[CH:10]=[C:9]1[C:15]([NH2:20])=[O:17])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "C1CCOC1.N.O=C(N[C@H]1CC[C@H](C(F)(F)F)CC1)C1=CC([N+](=O)[O-])=C(Cl)N=C1OCCF", "output": "NC1=NC(OCCF)=C(C(=O)N[C@H]2CC[C@H](C(F)(F)F)CC2)C=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:20]([N+:21]([O-:23])=[O:22])=[CH:19][C:5]([C:6]([NH:8][C@H:9]2[CH2:14][CH2:13][C@H:12]([C:15]([F:18])([F:17])[F:16])[CH2:11][CH2:10]2)=[O:7])=[C:4]([O:24][CH2:25][CH2:26][F:27])[N:3]=1.[NH3:28]>C1COCC1>[F:27][CH2:26][CH2:25][O:24][C:4]1[N:3]=[C:2]([NH2:28])[C:20]([N+:21]([O-:23])=[O:22])=[CH:19][C:5]=1[C:6]([NH:8][C@H:9]1[CH2:14][CH2:13][C@H:12]([C:15]([F:18])([F:17])[F:16])[CH2:11][CH2:10]1)=[O:7]"]}
{"input": "C1CCOC1.CCCCC.CI.O=C1C=C2C(CCCN2CC2=CC=C(Cl)N=C2)O1.[Li]C(C)(C)C", "output": "CC12CCCN(CC3=CC=C(Cl)N=C3)C1=CC(=O)O2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[N:7]=[CH:6][C:5]([CH2:8][N:9]2[CH2:14][CH2:13][CH2:12][CH:11]3[O:15][C:16](=[O:18])[CH:17]=[C:10]23)=[CH:4][CH:3]=1.[C:19]([Li])(C)(C)C.CI>O1CCCC1.CCCCC>[Cl:1][C:2]1[N:7]=[CH:6][C:5]([CH2:8][N:9]2[CH2:14][CH2:13][CH2:12][C:11]3([CH3:19])[O:15][C:16](=[O:18])[CH:17]=[C:10]23)=[CH:4][CH:3]=1"]}
{"input": "CN(C)C=O.Cl.O=C1COC(C2=CC=CC=C2C(F)(F)F)C2=CC(Cl)=CC=C2N1.[BH4-].[Na+]", "output": "O=C1COC(C2=CC=CC=N2)C2=CC(Cl)=CC=C2N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]=[C:2]1[CH2:8][O:7][CH:6]([C:9]2C=[CH:13][CH:12]=[CH:11][C:10]=2C(F)(F)F)[C:5]2[CH:19]=[C:20]([Cl:23])[CH:21]=[CH:22][C:4]=2[NH:3]1.[BH4-].[Na+].Cl.C[N:28](C)C=O>>[O:1]=[C:2]1[CH2:8][O:7][CH:6]([C:9]2[CH:10]=[CH:11][CH:12]=[CH:13][N:28]=2)[C:5]2[CH:19]=[C:20]([Cl:23])[CH:21]=[CH:22][C:4]=2[NH:3]1"]}
{"input": "C1CCOC1.C1COCCO1.CC(C)(C)[O-].CC1(C)C2=CC=CC(P(C3=CC=CC=C3)C3=CC=CC=C3)=C2OC2=C(P(C3=CC=CC=C3)C3=CC=CC=C3)C=CC=C21.Cl.FC1=CC(OC(F)(F)F)=CC=C1Br.N=C(C1=CC=CC=C1)C1=CC=CC=C1.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.[Na+].[OH-].[Pd]", "output": "NC1=CC=C(OC(F)(F)F)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][C:5]([O:8][C:9]([F:12])([F:11])[F:10])=[CH:4][C:3]=1[F:13].C(=[NH:27])(C1C=CC=CC=1)C1C=CC=CC=1.CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2.CC(C)([O-])C.[Na+].Cl.[OH-].[Na+]>O1CCOCC1.C1COCC1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd]>[F:13][C:3]1[CH:4]=[C:5]([O:8][C:9]([F:12])([F:11])[F:10])[CH:6]=[CH:7][C:2]=1[NH2:27]"]}
{"input": "COC1=CC=CC(C(=O)Cl)=C1.NC1=CC=C(N2CCN3CCC2CC3)C=C1", "output": "COC1=CC=CC(C(=O)NC2=CC=C(N3CCN4CCC3CC4)C=C2)=C1.Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]12[CH2:9][CH2:8][CH:5]([CH2:6][CH2:7]1)[N:4]([C:10]1[CH:15]=[CH:14][C:13]([NH2:16])=[CH:12][CH:11]=1)[CH2:3][CH2:2]2.[CH3:17][O:18][C:19]1[CH:20]=[C:21]([CH:25]=[CH:26][CH:27]=1)[C:22]([Cl:24])=[O:23]>>[ClH:24].[N:1]12[CH2:9][CH2:8][CH:5]([CH2:6][CH2:7]1)[N:4]([C:10]1[CH:15]=[CH:14][C:13]([NH:16][C:22](=[O:23])[C:21]3[CH:25]=[CH:26][CH:27]=[C:19]([O:18][CH3:17])[CH:20]=3)=[CH:12][CH:11]=1)[CH2:3][CH2:2]2"]}
{"input": "C1COCCO1.CC(=O)[O-].CC(C)(C)[O-].CC1(C)C2=CC=CC(P(C3=CC=CC=C3)C3=CC=CC=C3)=C2OC2=C(P(C3=CC=CC=C3)C3=CC=CC=C3)C=CC=C21.CCNC(N)=O.CCOC(=O)C1=CN=C(Cl)N=C1NC1=CC=CC=C1.CCOC(C)=O.O.[K+].[Pd+2]", "output": "CCNC(=O)NC1=NC=C(C(=O)OCC)C(NC2=CC=CC=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2.Cl[C:44]1[N:49]=[C:48]([NH:50][C:51]2[CH:56]=[CH:55][CH:54]=[CH:53][CH:52]=2)[C:47]([C:57]([O:59][CH2:60][CH3:61])=[O:58])=[CH:46][N:45]=1.[CH2:62]([NH:64][C:65]([NH2:67])=[O:66])[CH3:63].CC(C)([O-])C.[K+].O>O1CCOCC1.CCOC(C)=O.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[CH2:62]([NH:64][C:65](=[O:66])[NH:67][C:44]1[N:49]=[C:48]([NH:50][C:51]2[CH:56]=[CH:55][CH:54]=[CH:53][CH:52]=2)[C:47]([C:57]([O:59][CH2:60][CH3:61])=[O:58])=[CH:46][N:45]=1)[CH3:63]"]}
{"input": "O.O=C(Cl)C1=CC=CC=C1.O=C([O-])[O-].OC1=CC=CC=C1O.[Na+]", "output": "O=C(OC1=CC=CC=C1O)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(=O)([O-])[O-].[Na+].[Na+].[C:7]1([C:9](=[CH:11][CH:12]=[CH:13][CH:14]=1)[OH:10])[OH:8].[C:15](Cl)(=[O:22])[C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1>O>[C:15]([O:8][C:7]1[CH:14]=[CH:13][CH:12]=[CH:11][C:9]=1[OH:10])(=[O:22])[C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1"]}
{"input": "BrC(Br)(Br)Br.CC1=C(CO)SC(NC(=O)OC(C)(C)C)=N1.ClCCl", "output": "CC1=C(CBr)SC(NC(=O)OC(C)(C)C)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:16])[NH:7][C:8]1[S:9][C:10]([CH2:14]O)=[C:11]([CH3:13])[N:12]=1)([CH3:4])([CH3:3])[CH3:2].C(Br)(Br)(Br)[Br:18]>ClCCl>[C:1]([O:5][C:6](=[O:16])[NH:7][C:8]1[S:9][C:10]([CH2:14][Br:18])=[C:11]([CH3:13])[N:12]=1)([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "BrC1=NC=CC=N1.CC1=C(C)C(N2CCNCC2)=C(C)C2=C1OC(C)(C)C2.CCN(C(C)C)C(C)C.CCOC(C)=O.CS(C)=O", "output": "CC1=C(C)C(N2CCN(C3=NC=CC=N3)CC2)=C(C)C2=C1OC(C)(C)C2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CS(C)=O.[CH3:5][C:6]1([CH3:24])[CH2:10][C:9]2[C:11]([CH3:23])=[C:12]([N:17]3[CH2:22][CH2:21][NH:20][CH2:19][CH2:18]3)[C:13]([CH3:16])=[C:14]([CH3:15])[C:8]=2[O:7]1.Br[C:26]1[N:31]=[CH:30][CH:29]=[CH:28][N:27]=1.C(N(C(C)C)CC)(C)C>C(OCC)(=O)C>[CH3:5][C:6]1([CH3:24])[CH2:10][C:9]2[C:11]([CH3:23])=[C:12]([N:17]3[CH2:18][CH2:19][N:20]([C:26]4[N:31]=[CH:30][CH:29]=[CH:28][N:27]=4)[CH2:21][CH2:22]3)[C:13]([CH3:16])=[C:14]([CH3:15])[C:8]=2[O:7]1"]}
{"input": "BrCCCCBr.N#CC1=CC=C(C2=CC=C(O)C=C2)C=C1", "output": "N#CC1=CC=C(C2=CC=C(OCCCCBr)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:13]=[CH:12][C:11]([C:14]#[N:15])=[CH:10][CH:9]=2)=[CH:4][CH:3]=1.[Br:16][CH2:17][CH2:18][CH2:19][CH2:20]Br>>[Br:16][CH2:17][CH2:18][CH2:19][CH2:20][O:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[CH:13]=[CH:12][C:11]([C:14]#[N:15])=[CH:10][CH:9]=2)=[CH:6][CH:7]=1"]}
{"input": "COC1=CC=CC=C1.O=C1OC(=O)C2=CC=CC=C12.S=C=S.[Al+3].[Cl-]", "output": "COC1=CC=C(C(=O)C2=CC=CC=C2C(=O)O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl-].[Al+3].[Cl-].[Cl-].[C:5]1(=[O:15])[O:10][C:8](=[O:9])[C:7]2=[CH:11][CH:12]=[CH:13][CH:14]=[C:6]12.[C:16]1([O:22][CH3:23])[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1>C(=S)=S>[CH3:23][O:22][C:16]1[CH:21]=[CH:20][C:19]([C:8]([C:7]2[CH:11]=[CH:12][CH:13]=[CH:14][C:6]=2[C:5]([OH:10])=[O:15])=[O:9])=[CH:18][CH:17]=1"]}
{"input": "CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)NCC1=CC=CC=N1.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)NCC1=CC=CC=N1.CCO.CO.O=C([O-])O.O=C1CCCC2=CC=CN=C12.[BH4-].[Na+].[Pd]", "output": "CC(C)(C)OC(=O)NCCCC[C@H](NC1CCCC2=CC=CN=C21)C(=O)NCC1=CC=CC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:24])[NH:7][CH2:8][CH2:9][CH2:10][CH2:11][C@H:12]([NH2:23])[C:13](=[O:22])[NH:14][CH2:15][C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][N:17]=1)([CH3:4])([CH3:3])[CH3:2].C(OC(NCCCC[C@H](NC(=O)OCC1C=CC=CC=1)C(=O)NCC1C=CC=CN=1)=O)(C)(C)C.[N:59]1[C:68]2[C:67](=O)[CH2:66][CH2:65][CH2:64][C:63]=2[CH:62]=[CH:61][CH:60]=1.[BH4-].[Na+]>CO.C(O)C.C([O-])(O)=O.[Na+].[Pd]>[O:22]=[C:13]([NH:14][CH2:15][C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][N:17]=1)[C@@H:12]([NH:23][CH:67]1[C:68]2[N:59]=[CH:60][CH:61]=[CH:62][C:63]=2[CH2:64][CH2:65][CH2:66]1)[CH2:11][CH2:10][CH2:9][CH2:8][NH:7][C:6](=[O:24])[O:5][C:1]([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "CN(C)P(=O)(N(C)C)N(C)C.COC1=CC=CC([C@]23CCN(C)C[C@H]2C2=CC=CC=C2O3)=C1.C[S-].Cl.O.[Li+]", "output": "CN1CC[C@]2(C3=CC=CC(O)=C3)OC3=CC=CC=C3[C@@H]2C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3]1[CH:4]=[C:5]([C@@:9]23[O:18][C:17]4[CH:19]=[CH:20][CH:21]=[CH:22][C:16]=4[C@@H:10]2[CH2:11][N:12]([CH3:15])[CH2:13][CH2:14]3)[CH:6]=[CH:7][CH:8]=1.C[S-].[Li+].Cl>CN(C)P(N(C)C)(N(C)C)=O.O>[OH:2][C:3]1[CH:4]=[C:5]([C@@:9]23[O:18][C:17]4[CH:19]=[CH:20][CH:21]=[CH:22][C:16]=4[C@@H:10]2[CH2:11][N:12]([CH3:15])[CH2:13][CH2:14]3)[CH:6]=[CH:7][CH:8]=1"]}
{"input": "COC(OC)N(C)C.NC(=O)C1=CC=C(C(=O)N2CC3=CC=CN3CC3=CC=CC=C32)C(Cl)=C1", "output": "CN(C)C=NC(=O)C1=CC=C(C(=O)N2CC3=CC=CN3CC3=CC=CC=C32)C(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][C:10]=1[C:11]([N:13]1[C:19]2[CH:20]=[CH:21][CH:22]=[CH:23][C:18]=2[CH2:17][N:16]2[CH:24]=[CH:25][CH:26]=[C:15]2[CH2:14]1)=[O:12])[C:5]([NH2:7])=[O:6].CO[CH:29](OC)[N:30]([CH3:32])[CH3:31]>>[CH3:29][N:30]([CH:32]=[N:7][C:5](=[O:6])[C:4]1[CH:8]=[CH:9][C:10]([C:11]([N:13]2[C:19]3[CH:20]=[CH:21][CH:22]=[CH:23][C:18]=3[CH2:17][N:16]3[CH:24]=[CH:25][CH:26]=[C:15]3[CH2:14]2)=[O:12])=[C:2]([Cl:1])[CH:3]=1)[CH3:31]"]}
{"input": "CNCC(=O)O.O.O=C=NC1=CC=CC=C1.[Na+].[OH-]", "output": "CN(CC(=O)O)C(=O)NC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][NH:2][CH2:3][C:4]([OH:6])=[O:5].[OH-].[Na+].[C:9]1([N:15]=[C:16]=[O:17])[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1>O>[CH3:1][N:2]([CH2:3][C:4]([OH:6])=[O:5])[C:16]([NH:15][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1)=[O:17]"]}
{"input": "CCCCC(CC)CN.CCOCC.Cl.O.O=C(Cl)C1=CC=CC=C1SCl", "output": "CCCCC(CC)CN1SC2=CC=CC=C2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[S:2][C:3]1[CH:11]=[CH:10][CH:9]=[CH:8][C:4]=1[C:5](Cl)=[O:6].[CH2:12]([CH:14]([CH2:17][CH2:18][CH2:19][CH3:20])[CH2:15][NH2:16])[CH3:13].O.Cl>C(OCC)C>[CH2:12]([CH:14]([CH2:17][CH2:18][CH2:19][CH3:20])[CH2:15][N:16]1[C:5](=[O:6])[C:4]2[CH:8]=[CH:9][CH:10]=[CH:11][C:3]=2[S:2]1)[CH3:13]"]}
{"input": "C=C(C#N)C(=O)OCC.COCN(CC1=CC=CC=C1)C[Si](C)(C)C.ClCCl.O=C(O)C(F)(F)F", "output": "CCOC(=O)C1(C#N)CCN(CC2=CC=CC=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O)(C(F)(F)F)=O.[C:8]([C:10](=[CH2:16])[C:11]([O:13][CH2:14][CH3:15])=[O:12])#[N:9].[CH2:17]([N:24]([CH2:28][Si](C)(C)C)[CH2:25]OC)[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1>C(Cl)Cl>[CH2:17]([N:24]1[CH2:25][CH2:16][C:10]([C:8]#[N:9])([C:11]([O:13][CH2:14][CH3:15])=[O:12])[CH2:28]1)[C:18]1[CH:19]=[CH:20][CH:21]=[CH:22][CH:23]=1"]}
{"input": "CC1=CC=C(S(=O)(=O)OCCOCCOCC2=CC=CC=C2)C=C1.OC1CCOCC1", "output": "C1=CC=C(COCCOCCOC2CCOCC2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[CH2:6][CH2:5][CH:4]([OH:7])[CH2:3][CH2:2]1.CC1C=CC(S(O[CH2:19][CH2:20][O:21][CH2:22][CH2:23][O:24][CH2:25][C:26]2[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=2)(=O)=O)=CC=1>>[CH2:25]([O:24][CH2:23][CH2:22][O:21][CH2:20][CH2:19][O:7][CH:4]1[CH2:5][CH2:6][O:1][CH2:2][CH2:3]1)[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1"]}
{"input": "CN1CCC(N(CC2=CC=C(F)C=C2)CC2=CC(C3=CC=C4C(=C3)OC(=O)N4C(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)=CO2)CC1.ClCCl.O=C(O)C(F)(F)F", "output": "CN1CCC(N(CC2=CC=C(F)C=C2)CC2=CC(C3=CC=C4NC(=O)OC4=C3)=CO2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O)(C(F)(F)F)=O.[F:8][C:9]1[CH:58]=[CH:57][C:12]([CH2:13][N:14]([CH2:22][C:23]2[O:27][CH:26]=[C:25]([C:28]3[CH:56]=[CH:55][C:31]4[N:32](C(C5C=CC=CC=5)(C5C=CC=CC=5)C5C=CC=CC=5)[C:33](=[O:35])[O:34][C:30]=4[CH:29]=3)[CH:24]=2)[CH:15]2[CH2:20][CH2:19][N:18]([CH3:21])[CH2:17][CH2:16]2)=[CH:11][CH:10]=1>ClCCl>[F:8][C:9]1[CH:10]=[CH:11][C:12]([CH2:13][N:14]([CH2:22][C:23]2[O:27][CH:26]=[C:25]([C:28]3[CH:56]=[CH:55][C:31]4[NH:32][C:33](=[O:35])[O:34][C:30]=4[CH:29]=3)[CH:24]=2)[CH:15]2[CH2:20][CH2:19][N:18]([CH3:21])[CH2:17][CH2:16]2)=[CH:57][CH:58]=1"]}
{"input": "C1=CC=NC=C1.CC(C)=C(Cl)N(C)C.CC1=CN=C(N)C=N1.ClCCl.O=C(O)C1=CC(OC2=CC=C(C(=O)N3CCC3)N=C2)=CC(O[C@H]2CCOC2)=C1", "output": "CC1=CN=C(NC(=O)C2=CC(OC3=CC=C(C(=O)N4CCC4)N=C3)=CC(O[C@H]3CCOC3)=C2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["ClC(N(C)C)=C(C)C.[N:9]1([C:13]([C:15]2[N:20]=[CH:19][C:18]([O:21][C:22]3[CH:23]=[C:24]([CH:28]=[C:29]([O:31][C@H:32]4[CH2:36][CH2:35][O:34][CH2:33]4)[CH:30]=3)[C:25](O)=[O:26])=[CH:17][CH:16]=2)=[O:14])[CH2:12][CH2:11][CH2:10]1.[NH2:37][C:38]1[CH:43]=[N:42][C:41]([CH3:44])=[CH:40][N:39]=1.N1C=CC=CC=1>C(Cl)Cl>[N:9]1([C:13]([C:15]2[N:20]=[CH:19][C:18]([O:21][C:22]3[CH:23]=[C:24]([CH:28]=[C:29]([O:31][C@H:32]4[CH2:36][CH2:35][O:34][CH2:33]4)[CH:30]=3)[C:25]([NH:37][C:38]3[CH:43]=[N:42][C:41]([CH3:44])=[CH:40][N:39]=3)=[O:26])=[CH:17][CH:16]=2)=[O:14])[CH2:10][CH2:11][CH2:12]1"]}
{"input": "CC1=CC=C(S(=O)(=O)O)C=C1.CO.COCCOCOC1=CC=C(C=CC(=O)NCCN2CCC(OC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C=C1OC.O.O=C([O-])[O-].[Na+]", "output": "COC1=CC(C=CC(=O)NCCN2CCC(OC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)=CC=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:16]=[CH:17][C:18]([NH:20][CH2:21][CH2:22][N:23]2[CH2:28][CH2:27][CH:26]([O:29][CH:30]([C:37]3[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=3)[C:31]3[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=3)[CH2:25][CH2:24]2)=[O:19])[CH:6]=[CH:7][C:8]=1[O:9]COCCOC.O.C1(C)C=CC(S(O)(=O)=O)=CC=1.O.C(=O)([O-])[O-].[Na+].[Na+]>CO>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:16]=[CH:17][C:18]([NH:20][CH2:21][CH2:22][N:23]2[CH2:24][CH2:25][CH:26]([O:29][CH:30]([C:37]3[CH:38]=[CH:39][CH:40]=[CH:41][CH:42]=3)[C:31]3[CH:32]=[CH:33][CH:34]=[CH:35][CH:36]=3)[CH2:27][CH2:28]2)=[O:19])[CH:6]=[CH:7][C:8]=1[OH:9]"]}
{"input": "CC(C)N.CCO.C[C@H]1O[C@@H](N2C(Br)=NC3=CC(Cl)=C(Cl)C=C32)[C@H](F)[C@@H]1O", "output": "CC(C)NC1=NC2=CC(Cl)=C(Cl)C=C2N1[C@@H]1O[C@H](C)[C@@H](O)[C@H]1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[N:6]([C@@H:7]2[O:12][C@H:11]([CH3:13])[C@@H:9]([OH:10])[C@H:8]2[F:14])[C:5]2[CH:15]=[C:16]([Cl:20])[C:17]([Cl:19])=[CH:18][C:4]=2[N:3]=1.[CH:21]([NH2:24])([CH3:23])[CH3:22]>C(O)C>[Cl:19][C:17]1[C:16]([Cl:20])=[CH:15][C:5]2[N:6]([C@@H:7]3[O:12][C@H:11]([CH3:13])[C@@H:9]([OH:10])[C@H:8]3[F:14])[C:2]([NH:24][CH:21]([CH3:23])[CH3:22])=[N:3][C:4]=2[CH:18]=1"]}
{"input": "C1COCCO1.Cl.ClCCl.O.O=C([O-])O.O=C1NC2=CC=C(C(O)CCN3CCC(CC4=CC=C(F)C=C4)CC3)C=C2O1.[Na+]", "output": "O=C1NC2=CC=C(C=CCN3CCC(CC4=CC=C(F)C=C4)CC3)C=C2O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:28]=[CH:27][C:5]([CH2:6][CH:7]2[CH2:12][CH2:11][N:10]([CH2:13][CH2:14][CH:15]([C:17]3[CH:26]=[CH:25][C:20]4[NH:21][C:22](=[O:24])[O:23][C:19]=4[CH:18]=3)O)[CH2:9][CH2:8]2)=[CH:4][CH:3]=1.Cl.C([O-])(O)=O.[Na+].O>O1CCOCC1.ClCCl>[F:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:6][CH:7]2[CH2:12][CH2:11][N:10]([CH2:13][CH:14]=[CH:15][C:17]3[CH:26]=[CH:25][C:20]4[NH:21][C:22](=[O:24])[O:23][C:19]=4[CH:18]=3)[CH2:9][CH2:8]2)=[CH:27][CH:28]=1"]}
{"input": "CCO.CO.COCOC1=CC=C(CCNC(=O)/C(C#N)=C/C2=CC=CN=C2)C=C1.Cl", "output": "N#C/C(=C\\C1=CC=CN=C1)C(=O)NCCC1=CC=C(O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1](/[C:3](=[CH:19]\\[C:20]1[CH:21]=[N:22][CH:23]=[CH:24][CH:25]=1)/[C:4]([NH:6][CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][C:12]([O:15]COC)=[CH:11][CH:10]=1)=[O:5])#[N:2].[ClH:26]>CO.C(O)C>[ClH:26].[C:1](/[C:3](=[CH:19]\\[C:20]1[CH:21]=[N:22][CH:23]=[CH:24][CH:25]=1)/[C:4]([NH:6][CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][C:12]([OH:15])=[CH:11][CH:10]=1)=[O:5])#[N:2]"]}
{"input": "CC(=O)N1CC2=CC(NC(=O)C3=CC=CN=C3NCC3=CC=C4C=CNC4=N3)=CC=C2C(C)(C)C1.CCO.Cl.O=C([O-])O.[Na+]", "output": "CC1(C)CNCC2=CC(NC(=O)C3=CC=CN=C3NCC3=CC=C4C=CNC4=N3)=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([N:4]1[CH2:13][C:12]([CH3:15])([CH3:14])[C:11]2[C:6](=[CH:7][C:8]([NH:16][C:17](=[O:35])[C:18]3[CH:23]=[CH:22][CH:21]=[N:20][C:19]=3[NH:24][CH2:25][C:26]3[N:31]=[C:30]4[NH:32][CH:33]=[CH:34][C:29]4=[CH:28][CH:27]=3)=[CH:9][CH:10]=2)[CH2:5]1)(=O)C.Cl.C([O-])(O)=O.[Na+]>CCO>[CH3:14][C:12]1([CH3:15])[C:11]2[C:6](=[CH:7][C:8]([NH:16][C:17](=[O:35])[C:18]3[CH:23]=[CH:22][CH:21]=[N:20][C:19]=3[NH:24][CH2:25][C:26]3[N:31]=[C:30]4[NH:32][CH:33]=[CH:34][C:29]4=[CH:28][CH:27]=3)=[CH:9][CH:10]=2)[CH2:5][NH:4][CH2:13]1"]}
{"input": "C1CCOC1.CCNC1=C(N)C=C(C2=C(C)ON=C2C)C=C1C1=C(C)C=CC2=NC=CC=C12.CCOC(C)=O.O=C(N1C=CN=C1)N1C=CN=C1", "output": "CCN1C(=O)NC2=CC(C3=C(C)ON=C3C)=CC(C3=C(C)C=CC4=NC=CC=C34)=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[C:6]([C:7]2[CH:8]=[C:9]([NH2:27])[C:10]([NH:24][CH2:25][CH3:26])=[C:11]([C:13]3[C:22]([CH3:23])=[CH:21][CH:20]=[C:19]4[C:14]=3[CH:15]=[CH:16][CH:17]=[N:18]4)[CH:12]=2)=[C:5]([CH3:28])[O:4][N:3]=1.[C:29](N1C=CN=C1)(N1C=CN=C1)=[O:30].O1CCCC1>CCOC(C)=O>[CH3:1][C:2]1[C:6]([C:7]2[CH:12]=[C:11]([C:13]3[C:22]([CH3:23])=[CH:21][CH:20]=[C:19]4[C:14]=3[CH:15]=[CH:16][CH:17]=[N:18]4)[C:10]3[N:24]([CH2:25][CH3:26])[C:29](=[O:30])[NH:27][C:9]=3[CH:8]=2)=[C:5]([CH3:28])[O:4][N:3]=1"]}
{"input": "CC1(C)C2=CC=CC=C2C2=CC3=C(C=C21)NC1=CC=CC=C13.CN(C)C=O.ClC1=NC(C2=CC=CC=C2)=NC(C2=CC=CC=C2)=N1.[H-].[Na+]", "output": "CC1(C)C2=CC=CC=C2C2=CC3=C(C=C21)N(C1=NC(C2=CC=CC=C2)=NC(C2=CC=CC=C2)=N1)C1=CC=CC=C31", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:22])[C:10]2=[CH:11][C:12]3[NH:13][C:14]4[C:19]([C:20]=3[CH:21]=[C:9]2[C:8]2[C:3]1=[CH:4][CH:5]=[CH:6][CH:7]=2)=[CH:18][CH:17]=[CH:16][CH:15]=4.[H-].[Na+].Cl[C:26]1[N:31]=[C:30]([C:32]2[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=2)[N:29]=[C:28]([C:38]2[CH:43]=[CH:42][CH:41]=[CH:40][CH:39]=2)[N:27]=1>CN(C)C=O>[C:38]1([C:28]2[N:29]=[C:30]([C:32]3[CH:33]=[CH:34][CH:35]=[CH:36][CH:37]=3)[N:31]=[C:26]([N:13]3[C:12]4[CH:11]=[C:10]5[C:2]([CH3:22])([CH3:1])[C:3]6[C:8]([C:9]5=[CH:21][C:20]=4[C:19]4[C:14]3=[CH:15][CH:16]=[CH:17][CH:18]=4)=[CH:7][CH:6]=[CH:5][CH:4]=6)[N:27]=2)[CH:43]=[CH:42][CH:41]=[CH:40][CH:39]=1"]}
{"input": "COC1=CC(F)=CC=C1C1=CC=NC=C1N(CCS(C)(=O)=O)C(=O)C1=CC(C(F)(F)F)=NC(C(F)(F)F)=C1.O=C(O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1", "output": "COC1=CC(F)=CC=C1C1=CC=NC=C1N(CCS(C)(=O)=O)C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:13]=[CH:12][N:11]=[CH:10][C:9]=2[N:14]([CH2:31][CH2:32][S:33]([CH3:36])(=[O:35])=[O:34])[C:15](=[O:30])[C:16]2[CH:21]=[C:20]([C:22]([F:25])([F:24])[F:23])N=[C:18]([C:26]([F:29])([F:28])[F:27])[CH:17]=2)=[C:4]([O:37][CH3:38])[CH:3]=1.F[C:40](F)(F)C1C=C(C=C(C(F)(F)F)C=1)C(O)=O>>[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:13]=[CH:12][N:11]=[CH:10][C:9]=2[N:14]([CH2:31][CH2:32][S:33]([CH3:36])(=[O:34])=[O:35])[C:15](=[O:30])[C:16]2[CH:17]=[C:18]([C:26]([F:28])([F:27])[F:29])[CH:40]=[C:20]([C:22]([F:24])([F:23])[F:25])[CH:21]=2)=[C:4]([O:37][CH3:38])[CH:3]=1"]}
{"input": "COC1=CC(Br)=CC=C1C(=O)O.O=C(O)C1=CC=CC=C1.O=S(=O)(O)Cl", "output": "COC1=CC(Br)=C(S(=O)(=O)Cl)C=C1C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:11]=[C:10]([Br:12])[CH:9]=[CH:8][C:4]=1[C:5]([OH:7])=[O:6].C(O)(=O)C1C=CC=CC=1.[Cl:22][S:23](O)(=[O:25])=[O:24]>>[CH3:1][O:2][C:3]1[CH:11]=[C:10]([Br:12])[C:9]([S:23]([Cl:22])(=[O:25])=[O:24])=[CH:8][C:4]=1[C:5]([OH:7])=[O:6]"]}
{"input": "C1CCOC1.CCN(CC)CC.N[C@H]1CC[C@H](O)CC1.O.O=[N+]([O-])C1=CC=C(Cl)N=C1", "output": "O=[N+]([O-])C1=CC=C(N[C@H]2CC[C@H](O)CC2)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O1CCCC1.[NH2:6][C@H:7]1[CH2:12][CH2:11][C@H:10]([OH:13])[CH2:9][CH2:8]1.C(N(CC)CC)C.Cl[C:22]1[CH:27]=[CH:26][C:25]([N+:28]([O-:30])=[O:29])=[CH:24][N:23]=1>O>[N+:28]([C:25]1[CH:26]=[CH:27][C:22]([NH:6][C@H:7]2[CH2:12][CH2:11][C@H:10]([OH:13])[CH2:9][CH2:8]2)=[N:23][CH:24]=1)([O-:30])=[O:29]"]}
{"input": "CC(C)(C)OC(=O)CC(=O)C1=CC=CC(C2=CN=CC=N2)=C1.CN(C)C1=CC(NC(=O)OC(C)(C)C)=C(N)C=C1C(F)(F)F", "output": "CN(C)C1=CC(NC(=O)OC(C)(C)C)=C(NC(=O)CC(=O)C2=CC=CC(C3=CN=CC=N3)=C2)C=C1C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:22])[NH:7][C:8]1[CH:13]=[C:12]([N:14]([CH3:16])[CH3:15])[C:11]([C:17]([F:20])([F:19])[F:18])=[CH:10][C:9]=1[NH2:21])([CH3:4])([CH3:3])[CH3:2].C([O:27][C:28](=O)[CH2:29][C:30](=[O:43])[C:31]1[CH:36]=[CH:35][CH:34]=[C:33]([C:37]2[CH:42]=[N:41][CH:40]=[CH:39][N:38]=2)[CH:32]=1)(C)(C)C>>[C:1]([O:5][C:6](=[O:22])[NH:7][C:8]1[CH:13]=[C:12]([N:14]([CH3:16])[CH3:15])[C:11]([C:17]([F:20])([F:19])[F:18])=[CH:10][C:9]=1[NH:21][C:28](=[O:27])[CH2:29][C:30](=[O:43])[C:31]1[CH:36]=[CH:35][CH:34]=[C:33]([C:37]2[CH:42]=[N:41][CH:40]=[CH:39][N:38]=2)[CH:32]=1)([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "CC1=CC=CC=C1[PH](C1=CC=CC=C1C)(C1=CC=CC=C1C)[Pd](Cl)(Cl)[PH](C1=CC=CC=C1C)(C1=CC=CC=C1C)C1=CC=CC=C1C.CCNC(=O)C1=NOC(C2=CC(Br)=C(OCC3=CC=CC=C3)C=C2OCC2=CC=CC=C2)=C1.CN(C)C=O.O.O=C([O-])O.OB(O)/C=C/C1=CC=CC=C1.[Na+]", "output": "CCNC(=O)C1=NOC(C2=CC(C=CC3=CC=CC=C3)=C(OCC3=CC=CC=C3)C=C2OCC2=CC=CC=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1(/[CH:7]=[CH:8]/B(O)O)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH2:12]([NH:14][C:15]([C:17]1[CH:21]=[C:20]([C:22]2[CH:27]=[C:26](Br)[C:25]([O:29][CH2:30][C:31]3[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=3)=[CH:24][C:23]=2[O:37][CH2:38][C:39]2[CH:44]=[CH:43][CH:42]=[CH:41][CH:40]=2)[O:19][N:18]=1)=[O:16])[CH3:13].C(=O)([O-])O.[Na+].CN(C=O)C>CC1C=CC=CC=1[P](C1C=CC=CC=1C)([Pd](Cl)(Cl)[P](C1=C(C)C=CC=C1)(C1C=CC=CC=1C)C1C=CC=CC=1C)C1C=CC=CC=1C.O>[CH2:12]([NH:14][C:15]([C:17]1[CH:21]=[C:20]([C:22]2[CH:27]=[C:26]([CH:8]=[CH:7][C:1]3[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=3)[C:25]([O:29][CH2:30][C:31]3[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=3)=[CH:24][C:23]=2[O:37][CH2:38][C:39]2[CH:44]=[CH:43][CH:42]=[CH:41][CH:40]=2)[O:19][N:18]=1)=[O:16])[CH3:13]"]}
{"input": "C1COCCO1.CCC(=O)NCCN1C(=O)C2(CCC2)SC2=CC(C)=C(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C=C21.CO.Cl.ClC(Cl)Cl", "output": "CCC(=O)NCCN1C(=O)C2(CCC2)SC2=CC(C)=C(C(=O)N(C(C)C)[C@@H]3CCCNC3)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([N:4]([C:18]([C:20]1[C:21]([CH3:41])=[CH:22][C:23]2[S:31][C:27]3([CH2:30][CH2:29][CH2:28]3)[C:26](=[O:32])[N:25]([CH2:33][CH2:34][NH:35][C:36](=[O:39])[CH2:37][CH3:38])[C:24]=2[CH:40]=1)=[O:19])[C@@H:5]1[CH2:10][CH2:9][CH2:8][N:7](C(OC(C)(C)C)=O)[CH2:6]1)([CH3:3])[CH3:2].CO.[ClH:44].O1CCOCC1>C(Cl)(Cl)Cl>[ClH:44].[CH:1]([N:4]([C@@H:5]1[CH2:10][CH2:9][CH2:8][NH:7][CH2:6]1)[C:18]([C:20]1[C:21]([CH3:41])=[CH:22][C:23]2[S:31][C:27]3([CH2:28][CH2:29][CH2:30]3)[C:26](=[O:32])[N:25]([CH2:33][CH2:34][NH:35][C:36](=[O:39])[CH2:37][CH3:38])[C:24]=2[CH:40]=1)=[O:19])([CH3:2])[CH3:3]"]}
{"input": "CC#N.CC1=C(C2=CC=CC=C2)N2CCN=C2S1.CCCCCCCCCCCCCCCCBr.ClC(Cl)Cl.O=C([O-])[O-].[Na+]", "output": "CCCCCCCCCCCCCCCCN1CC[N+]2=C1SC(C)=C2C1=CC=CC=C1.[Br-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[S:6][C:5]2=[N:7][CH2:8][CH2:9][N:4]2[C:3]=1[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1.C(=O)([O-])[O-].[Na+].[Na+].C(Cl)(Cl)Cl.[CH2:26]([Br:42])[CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH2:37][CH2:38][CH2:39][CH2:40][CH3:41]>C(#N)C>[Br-:42].[CH2:41]([N:7]1[C:5]2[S:6][C:2]([CH3:1])=[C:3]([C:10]3[CH:11]=[CH:12][CH:13]=[CH:14][CH:15]=3)[N+:4]=2[CH2:9][CH2:8]1)[CH2:40][CH2:39][CH2:38][CH2:37][CH2:36][CH2:35][CH2:34][CH2:33][CH2:32][CH2:31][CH2:30][CH2:29][CH2:28][CH2:27][CH3:26]"]}
{"input": "C#CCC[C@@H](C(=O)N1C(=O)OCC1C1=CC=CC=C1)[C@H](O)C1=CC=CC=C1.C1CCOC1.O.OO.[Li+].[OH-]", "output": "C#CCC[C@@H](C(=O)O)[C@H](O)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C@H:2]([C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)[C@@H:3]([CH2:18][CH2:19][C:20]#[CH:21])[C:4](N1C(C2C=CC=CC=2)COC1=O)=[O:5].[O:28]1CCCC1.OO.[OH-].[Li+]>O>[OH:1][C@H:2]([C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)[C@@H:3]([CH2:18][CH2:19][C:20]#[CH:21])[C:4]([OH:5])=[O:28]"]}
{"input": "C#CCC[C@@H](C(=O)N1C(=O)OC[C@@H]1C1=CC=CC=C1)[C@H](O)C1=CC=CC=C1.C1CCOC1.O.OO.[Li+].[OH-]", "output": "C#CCC[C@@H](C(=O)O)[C@H](O)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C@H:2]([C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)[C@@H:3]([CH2:18][CH2:19][C:20]#[CH:21])[C:4](N1[C@@H](C2C=CC=CC=2)COC1=O)=[O:5].[O:28]1CCCC1.OO.[OH-].[Li+]>O>[OH:1][C@H:2]([C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)[C@@H:3]([CH2:18][CH2:19][C:20]#[CH:21])[C:4]([OH:5])=[O:28]"]}
{"input": "C1COCCO1.CCOC(=O)N1CCC2=CC(Br)=C3CCC(C)(O)C3=C2CC1", "output": "CCOC(=O)N1CCC2=CC(Br)=C3CC=C(C)C3=C2CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]([N:6]1[CH2:22][CH2:21][C:10]2[C:11]3[C:12](O)([CH3:19])[CH2:13][CH2:14][C:15]=3[C:16]([Br:18])=[CH:17][C:9]=2[CH2:8][CH2:7]1)=[O:5])[CH3:2]>O1CCOCC1>[CH2:1]([O:3][C:4]([N:6]1[CH2:7][CH2:8][C:9]2=[CH:17][C:16]([Br:18])=[C:15]3[C:11]([C:12]([CH3:19])=[CH:13][CH2:14]3)=[C:10]2[CH2:21][CH2:22]1)=[O:5])[CH3:2]"]}
{"input": "CC(C)O.CCOCC.COC1=CC(N)=CC(OC)=C1OC.Cl.NC(=O)C1=CC=CC=C1NC1=NC(Cl)=NC=C1[N+](=O)[O-]", "output": "COC1=CC(NC2=NC=C([N+](=O)[O-])C(NC3=CC=CC=C3C(N)=O)=N2)=CC(OC)=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[N:7]=[C:6]([NH:8][C:9]2[CH:17]=[CH:16][CH:15]=[CH:14][C:10]=2[C:11]([NH2:13])=[O:12])[C:5]([N+:18]([O-:20])=[O:19])=[CH:4][N:3]=1.[CH3:21][O:22][C:23]1[CH:24]=[C:25]([CH:27]=[C:28]([O:32][CH3:33])[C:29]=1[O:30][CH3:31])[NH2:26].Cl.C(OCC)C>CC(O)C>[ClH:1].[N+:18]([C:5]1[C:6]([NH:8][C:9]2[CH:17]=[CH:16][CH:15]=[CH:14][C:10]=2[C:11]([NH2:13])=[O:12])=[N:7][C:2]([NH:26][C:25]2[CH:27]=[C:28]([O:32][CH3:33])[C:29]([O:30][CH3:31])=[C:23]([O:22][CH3:21])[CH:24]=2)=[N:3][CH:4]=1)([O-:20])=[O:19]"]}
{"input": "CC1=CC=C(S(=O)(=O)O)C=C1.CC1=CC=CC=C1.CN1CCNCC1.COC1(OC)CCC2=CC=CC=C2C1=O.O", "output": "COC1=CC=C(OC)C2=C1C=C(C1CNCCN1C)CC2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CO[C:3]1([O:14][CH3:15])[CH2:12][CH2:11][C:10]2C(=CC=CC=2)C1=O.[CH3:16][N:17]1C[CH2:21][NH:20][CH2:19][CH2:18]1.[C:23]1([CH3:33])[CH:28]=[CH:27][C:26](S(O)(=O)=O)=[CH:25][CH:24]=1.[OH2:34].[C:35]1(C)C=CC=CC=1>>[CH3:16][N:17]1[CH2:18][CH2:19][NH:20][CH2:21][CH:33]1[C:23]1[CH2:28][CH2:27][C:26]2[C:25]([CH:24]=1)=[C:10]([O:34][CH3:35])[CH:11]=[CH:12][C:3]=2[O:14][CH3:15]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=C3C=CC=CC3=C2C2=C3C=CC=CC3=CC=C2P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(=O)[O-].CC(C)(C)OC(=O)C1=C(NC(=O)OCC2=CC=CC=C2)C=CC(Br)=C1OC[C@H]1CCN1.CC1=CC=CC=C1.CCOC(C)=O.O.O=C([O-])[O-].[Cs+].[Pd+2]", "output": "CC(C)(C)OC(=O)C1=C(NC(=O)OCC2=CC=CC=C2)C=CC2=C1OC[C@H]1CCN21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH2:4][CH2:3][C@@H:2]1[CH2:5][O:6][C:7]1[C:19](Br)=[CH:18][CH:17]=[C:16]([NH:21][C:22]([O:24][CH2:25][C:26]2[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=2)=[O:23])[C:8]=1[C:9]([O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:10].C(=O)([O-])[O-].[Cs+].[Cs+].C1(P(C2C=CC=CC=2)C2C=CC3C(=CC=CC=3)C=2C2C3C(=CC=CC=3)C=CC=2P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>C1(C)C=CC=CC=1.C(OCC)(=O)C.O.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[CH2:25]([O:24][C:22]([NH:21][C:16]1[CH:17]=[CH:18][C:19]2[N:1]3[CH2:4][CH2:3][C@@H:2]3[CH2:5][O:6][C:7]=2[C:8]=1[C:9]([O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:10])=[O:23])[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1"]}
{"input": "C=CCN.CC(C)O.CC1=CC=CC=C1.CCN(CC)CC.CCOC(C)=O.CS(=O)(=O)Cl.Cl.O.O=C([O-])[O-].OCCN(CC1=CC=CC=C1)C[C@H](O)C1=CC=CC=C1.[Na+].[OH-]", "output": "C=CCN1CCN(CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[ClH:1].O[CH2:3][CH2:4][N:5]([CH2:15][C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1)[CH2:6][C@@H:7]([C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1)O.[OH-].[Na+].C(N(CC)CC)C.CS([Cl:35])(=O)=O.[CH2:36]([NH2:39])[CH:37]=[CH2:38].C(=O)([O-])[O-].[Na+].[Na+].Cl.C(O)(C)C>C(OCC)(=O)C.C1(C)C=CC=CC=1.O>[ClH:35].[ClH:1].[C:9]1([C@@H:7]2[CH2:6][N:5]([CH2:15][C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)[CH2:4][CH2:3][N:39]2[CH2:36][CH:37]=[CH2:38])[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1"]}
{"input": "CC1=CN=C2C=CC=CC2=N1.ClC(Cl)(Cl)Cl.ClCl.O=C([O-])[O-].[Na+]", "output": "ClCC1=CN=C2C=CC=CC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:11]=[N:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[N:3]=1.C([O-])([O-])=O.[Na+].[Na+].[Cl:18]Cl>C(Cl)(Cl)(Cl)Cl>[Cl:18][CH2:1][C:2]1[CH:11]=[N:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[N:3]=1"]}
{"input": "CN(C)C=O.Cl[Sn]Cl.O.O=C(C1=CC=C(NCC2=CSC=C2)C([N+](=O)[O-])=C1)N(CC(F)(F)F)CC(F)(F)F", "output": "NC1=CC(C(=O)N(CC(F)(F)F)CC(F)(F)F)=CC=C1NCC1=CSC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:5]=[C:6]([CH:20]=[CH:21][C:22]=1[NH:23][CH2:24][C:25]1[CH:29]=[CH:28][S:27][CH:26]=1)[C:7]([N:9]([CH2:15][C:16]([F:19])([F:18])[F:17])[CH2:10][C:11]([F:14])([F:13])[F:12])=[O:8])([O-])=O.O.O.[Sn](Cl)Cl>CN(C=O)C>[NH2:1][C:4]1[CH:5]=[C:6]([CH:20]=[CH:21][C:22]=1[NH:23][CH2:24][C:25]1[CH:29]=[CH:28][S:27][CH:26]=1)[C:7]([N:9]([CH2:15][C:16]([F:17])([F:18])[F:19])[CH2:10][C:11]([F:13])([F:14])[F:12])=[O:8]"]}
{"input": "C1=CNC=N1.CC(C)(C)[Si](C)(C)Cl.ClCCl.OCC1(CCOCC2=CC=CC=C2)CCC1.[Cl-].[NH4+]", "output": "CC(C)(C)[Si](C)(C)OCC1(CCO)CCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:8][CH2:9][CH2:10][C:11]1([CH2:15][OH:16])[CH2:14][CH2:13][CH2:12]1)C1C=CC=CC=1.[Si:17](Cl)([C:20]([CH3:23])([CH3:22])[CH3:21])([CH3:19])[CH3:18].N1C=CN=C1.[Cl-].[NH4+]>ClCCl>[Si:17]([O:16][CH2:15][C:11]1([CH2:10][CH2:9][OH:8])[CH2:12][CH2:13][CH2:14]1)([C:20]([CH3:23])([CH3:22])[CH3:21])([CH3:19])[CH3:18]"]}
{"input": "C1CCOC1.CCO.CCOC(=O)C1C(C2=CC=C(Cl)C(Cl)=C2)COCCN1C(=O)OC(C)(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O.[BH4-].[Ca+2].[Cl-].[Na+]", "output": "CC(C)(C)OC(=O)N1CCOCC(C2=CC=C(Cl)C(Cl)=C2)C1CO", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[BH4-].[Na+].[Cl-].[Ca+2].[Cl-].[Cl:6][C:7]1[CH:8]=[C:9]([CH:14]2[CH2:20][O:19][CH2:18][CH2:17][N:16]([C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])[CH:15]2[C:28](OCC)=[O:29])[CH:10]=[CH:11][C:12]=1[Cl:13].C(O)(=O)CC(CC(O)=O)(C(O)=O)O>C1COCC1.CCO>[Cl:6][C:7]1[CH:8]=[C:9]([CH:14]2[CH2:20][O:19][CH2:18][CH2:17][N:16]([C:21]([O:23][C:24]([CH3:25])([CH3:26])[CH3:27])=[O:22])[CH:15]2[CH2:28][OH:29])[CH:10]=[CH:11][C:12]=1[Cl:13]"]}
{"input": "CC1(C)[C@@H]2CC[C@@]1(C)C1=C2C(=O)N(C2=CC=C(Cl)C=C2)N1.COS(=O)(=O)OC.[Na+].[OH-]", "output": "CN1C2=C(C(=O)N1C1=CC=C(Cl)C=C1)[C@H]1CC[C@]2(C)C1(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["S(OC)(O[CH3:5])(=O)=O.[Cl:8][C:9]1[CH:14]=[CH:13][C:12]([N:15]2[C:23](=[O:24])[C:22]3[C@@H:21]4[C:25]([CH3:27])([CH3:26])[C@@:18]([CH3:28])([CH2:19][CH2:20]4)[C:17]=3[NH:16]2)=[CH:11][CH:10]=1>[OH-].[Na+]>[Cl:8][C:9]1[CH:14]=[CH:13][C:12]([N:15]2[C:23](=[O:24])[C:22]3[C@@H:21]4[C:25]([CH3:27])([CH3:26])[C@@:18]([CH3:28])([CH2:19][CH2:20]4)[C:17]=3[N:16]2[CH3:5])=[CH:11][CH:10]=1"]}
{"input": "CCOC(=O)C1=CN=C2C(C(F)(F)F)=CC=CC2=C1C1=CC=CC(O)=C1.FC1=CC=CC=C1CBr", "output": "O=C(O)C1=CN=C2C(C(F)(F)F)=CC=CC2=C1C1=CC=CC(OCC2=CC=CC=C2F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:3]=[C:4]([C:8]2[C:17]3[C:12](=[C:13]([C:18]([F:21])([F:20])[F:19])[CH:14]=[CH:15][CH:16]=3)[N:11]=[CH:10][C:9]=2[C:22]([O:24]CC)=[O:23])[CH:5]=[CH:6][CH:7]=1.[F:27][C:28]1[CH:35]=[CH:34][CH:33]=[CH:32][C:29]=1[CH2:30]Br>>[F:27][C:28]1[CH:35]=[CH:34][CH:33]=[CH:32][C:29]=1[CH2:30][O:1][C:2]1[CH:3]=[C:4]([C:8]2[C:17]3[C:12](=[C:13]([C:18]([F:19])([F:20])[F:21])[CH:14]=[CH:15][CH:16]=3)[N:11]=[CH:10][C:9]=2[C:22]([OH:24])=[O:23])[CH:5]=[CH:6][CH:7]=1"]}
{"input": "C1CCOC1.C1COCCN1.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.O=C(O)C1=CC=C2OC(C(=O)NC3=CC=C(Cl)C=N3)=C(NC(=O)[C@H]3CC[C@H](N4CCOCC4=O)CC3)C2=N1.ON1N=NC2=CC=CC=C21", "output": "O=C(NC1=CC=C(Cl)C=N1)C1=C(NC(=O)[C@H]2CC[C@H](N3CCOCC3=O)CC2)C2=NC(C(=O)N3CCOCC3)=CC=C2O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([NH:8][C:9]([C:11]2[O:19][C:18]3[C:13](=[N:14][C:15]([C:20]([OH:22])=O)=[CH:16][CH:17]=3)[C:12]=2[NH:23][C:24]([C@H:26]2[CH2:31][CH2:30][C@H:29]([N:32]3[CH2:37][CH2:36][O:35][CH2:34][C:33]3=[O:38])[CH2:28][CH2:27]2)=[O:25])=[O:10])=[N:6][CH:7]=1.[NH:39]1[CH2:44][CH2:43][O:42][CH2:41][CH2:40]1.ON1C2C=CC=CC=2N=N1.Cl.C(N=C=NCCCN(C)C)C>CN(C)C=O.C(OCC)(=O)C.O1CCCC1>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([NH:8][C:9]([C:11]2[O:19][C:18]3[C:13](=[N:14][C:15]([C:20]([N:39]4[CH2:44][CH2:43][O:42][CH2:41][CH2:40]4)=[O:22])=[CH:16][CH:17]=3)[C:12]=2[NH:23][C:24]([C@H:26]2[CH2:27][CH2:28][C@H:29]([N:32]3[CH2:37][CH2:36][O:35][CH2:34][C:33]3=[O:38])[CH2:30][CH2:31]2)=[O:25])=[O:10])=[N:6][CH:7]=1"]}
{"input": "BrC1=CC=CC2=C1OCO2.N#CC1=CC=C2NC(=O)C(=O)C2=C1", "output": "N#CC1=CC=C2NC(=O)C(O)(C3=CC=CC4=C3OCO4)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]=[C:2]1[C:10](=[O:11])[C:9]2[C:4](=[CH:5][CH:6]=[C:7]([C:12]#[N:13])[CH:8]=2)[NH:3]1.[O:14]1[C:18]2[CH:19]=[CH:20][CH:21]=[C:22](Br)[C:17]=2[O:16][CH2:15]1>>[O:14]1[C:18]2[CH:19]=[CH:20][CH:21]=[C:22]([C:10]3([OH:11])[C:9]4[C:4](=[CH:5][CH:6]=[C:7]([C:12]#[N:13])[CH:8]=4)[NH:3][C:2]3=[O:1])[C:17]=2[O:16][CH2:15]1"]}
{"input": "CC1=CC=C2C(N3CCC[C@H](CN)C3)=NC(C3=CC=CC=C3O)=NC2=C1.CCN(CC)CC.O=C(Cl)O[C@@H]1CCOC1", "output": "CC1=CC=C2C(N3CCC[C@H](CNC(=O)O[C@@H]4CCOC4)C3)=NC(C3=CC=CC=C3O)=NC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][CH2:2][C@H:3]1[CH2:8][CH2:7][CH2:6][N:5]([C:9]2[C:18]3[C:13](=[CH:14][C:15]([CH3:19])=[CH:16][CH:17]=3)[N:12]=[C:11]([C:20]3[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=3[OH:26])[N:10]=2)[CH2:4]1.C(N(CC)CC)C.Cl[C:35]([O:37][C@@H:38]1[CH2:42][CH2:41][O:40][CH2:39]1)=[O:36]>>[OH:26][C:21]1[CH:22]=[CH:23][CH:24]=[CH:25][C:20]=1[C:11]1[N:10]=[C:9]([N:5]2[CH2:6][CH2:7][CH2:8][C@H:3]([CH2:2][NH:1][C:35](=[O:36])[O:37][C@@H:38]3[CH2:42][CH2:41][O:40][CH2:39]3)[CH2:4]2)[C:18]2[C:13](=[CH:14][C:15]([CH3:19])=[CH:16][CH:17]=2)[N:12]=1", "[NH2:1][CH2:2][C@H:3]1[CH2:8][CH2:7][CH2:6][N:5]([C:9]2[C:18]3[C:13](=[CH:14][C:15]([CH3:19])=[CH:16][CH:17]=3)[N:12]=[C:11]([C:20]3[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=3[OH:26])[N:10]=2)[CH2:4]1.C(N(CC)CC)C.Cl[C:35]([O:37][C@@H:38]1[CH2:42][CH2:41][O:40][CH2:39]1)=[O:36]>>[O:40]1[CH2:41][CH2:42][C@@H:38]([O:37][C:35](=[O:36])[NH:1][CH2:2][C@H:3]2[CH2:8][CH2:7][CH2:6][N:5]([C:9]3[C:18]4[C:13](=[CH:14][C:15]([CH3:19])=[CH:16][CH:17]=4)[N:12]=[C:11]([C:20]4[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=4[OH:26])[N:10]=3)[CH2:4]2)[CH2:39]1"]}
{"input": "CN(C1=NC=CC=C1N)S(C)(=O)=O.ClC1=NN2C=CC=C(Br)C2=N1", "output": "CN(C1=NC=CC=C1NC1=CC=CN2N=C(Cl)N=C12)S(C)(=O)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:3]([N:8]([CH3:13])[S:9]([CH3:12])(=[O:11])=[O:10])=[N:4][CH:5]=[CH:6][CH:7]=1.Br[C:15]1[C:16]2[N:17]([N:21]=[C:22]([Cl:24])[N:23]=2)[CH:18]=[CH:19][CH:20]=1>>[Cl:24][C:22]1[N:23]=[C:16]2[C:15]([NH:1][C:2]3[C:3]([N:8]([CH3:13])[S:9]([CH3:12])(=[O:11])=[O:10])=[N:4][CH:5]=[CH:6][CH:7]=3)=[CH:20][CH:19]=[CH:18][N:17]2[N:21]=1"]}
{"input": "CCN(CC)CC.CCO.CCOC1=CC=C(N)C=C1.ClC1=NN2C(Br)=CN=C2C(Br)=C1", "output": "CCOC1=CC=C(NC2=CC(Cl)=NN3C(Br)=CN=C23)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][CH2:2][O:3][C:4]1[CH:5]=[CH:6][C:7]([NH2:10])=[CH:8][CH:9]=1.C(N(CC)CC)C.[Br:18][C:19]1[N:23]2[N:24]=[C:25]([Cl:29])[CH:26]=[C:27](Br)[C:22]2=[N:21][CH:20]=1>CCO>[Br:18][C:19]1[N:23]2[N:24]=[C:25]([Cl:29])[CH:26]=[C:27]([NH:10][C:7]3[CH:8]=[CH:9][C:4]([O:3][CH2:2][CH3:1])=[CH:5][CH:6]=3)[C:22]2=[N:21][CH:20]=1"]}
{"input": "C1CCOC1.CCN(CC)CC.COC(=O)C1=CC=CC(N)=C1O.I[Cu]I.S=C=NC1=CC=C(Cl)C=C1", "output": "COC(=O)C1=CC=CC2=C1OC(NC1=CC=C(Cl)C=C1)=N2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:3]([OH:12])=[C:4]([CH:9]=[CH:10][CH:11]=1)[C:5]([O:7][CH3:8])=[O:6].C1COCC1.[Cl:18][C:19]1[CH:24]=[CH:23][C:22]([N:25]=[C:26]=S)=[CH:21][CH:20]=1>[Cu](I)I.C(N(CC)CC)C>[Cl:18][C:19]1[CH:24]=[CH:23][C:22]([NH:25][C:26]2[O:12][C:3]3[C:4]([C:5]([O:7][CH3:8])=[O:6])=[CH:9][CH:10]=[CH:11][C:2]=3[N:1]=2)=[CH:21][CH:20]=1"]}
{"input": "C1CCOC1.COC(=O)[C@H](CC(C)C)N1CC(OC2=CC=CC(CC(C)(C)O)=C2)=CC1=O.O.[Li+].[OH-]", "output": "CC(C)C[C@@H](C(=O)O)N1CC(OC2=CC=CC(CC(C)(C)O)=C2)=CC1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3](=[O:27])[C@@H:4]([N:9]1[CH2:13][C:12]([O:14][C:15]2[CH:20]=[CH:19][CH:18]=[C:17]([CH2:21][C:22]([OH:25])([CH3:24])[CH3:23])[CH:16]=2)=[CH:11][C:10]1=[O:26])[CH2:5][CH:6]([CH3:8])[CH3:7].O.[OH-].[Li+]>O1CCCC1.O>[OH:25][C:22]([CH3:24])([CH3:23])[CH2:21][C:17]1[CH:16]=[C:15]([CH:20]=[CH:19][CH:18]=1)[O:14][C:12]1[CH2:13][N:9]([C@@H:4]([CH2:5][CH:6]([CH3:8])[CH3:7])[C:3]([OH:27])=[O:2])[C:10](=[O:26])[CH:11]=1"]}
{"input": "CC(C)(C)[Si](C)(C)OC[C@@H]1CC2=CC=CC=C2CN1.CCCCN(CCCC)C(=O)C1=CN(C)C(C2=CC=C(C(=O)OC)C=C2C(=O)O)=N1", "output": "CCCCN(CCCC)C(=O)C1=CN(C)C(C2=CC=C(C(=O)OC)C=C2C(=O)N2CC3=CC=CC=C3C[C@H]2CO[Si](C)(C)C(C)(C)C)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:5]([CH2:27][CH2:28][CH2:29][CH3:30])[C:6]([C:8]1[N:9]=[C:10]([C:14]2[CH:22]=[CH:21][C:20]([C:23]([O:25][CH3:26])=[O:24])=[CH:19][C:15]=2[C:16]([OH:18])=O)[N:11]([CH3:13])[CH:12]=1)=[O:7])[CH2:2][CH2:3][CH3:4].[Si:31]([O:38][CH2:39][C@@H:40]1[CH2:49][C:48]2[C:43](=[CH:44][CH:45]=[CH:46][CH:47]=2)[CH2:42][NH:41]1)([C:34]([CH3:37])([CH3:36])[CH3:35])([CH3:33])[CH3:32]>>[Si:31]([O:38][CH2:39][C@@H:40]1[CH2:49][C:48]2[C:43](=[CH:44][CH:45]=[CH:46][CH:47]=2)[CH2:42][N:41]1[C:16]([C:15]1[CH:19]=[C:20]([CH:21]=[CH:22][C:14]=1[C:10]1[N:11]([CH3:13])[CH:12]=[C:8]([C:6](=[O:7])[N:5]([CH2:1][CH2:2][CH2:3][CH3:4])[CH2:27][CH2:28][CH2:29][CH3:30])[N:9]=1)[C:23]([O:25][CH3:26])=[O:24])=[O:18])([C:34]([CH3:37])([CH3:36])[CH3:35])([CH3:33])[CH3:32]"]}
{"input": "CC1=CC=C(C2(C3=CC=CC=C3)C=CC3=CC4=C5OCC=CC5=C5C(=C4C3=C2)SC2=CC=CC=C25)C(C)=C1.COC1=CC=C(C2(C3=CC=CC=C3F)C=CC3=CC4=C5OCC=CC5=C5C(=C4C3=C2)SC2=CC=CC=C25)C=C1", "output": "FC1=CC=CC=C1C1(C2=CC=CC=C2)C=CC2=CC3=C4OCC=CC4=C4C(=C3C2=C1)SC1=CC=CC=C14", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CC1C=C(C)C=CC=1C1(C2C=CC=CC=2)C=C2C(=CC3C4OCC=CC=4C4C5C=CC=CC=5SC=4C=32)C=C1.[F:39][C:40]1[CH:45]=[CH:44][CH:43]=[CH:42][C:41]=1[C:46]1([C:70]2[CH:75]=[CH:74][C:73](OC)=[CH:72][CH:71]=2)[CH:69]=[C:68]2[C:49](=[CH:50][C:51]3[C:60]4[O:59][CH2:58][CH:57]=[CH:56][C:55]=4[C:54]4[C:61]5[CH:67]=[CH:66][CH:65]=[CH:64][C:62]=5[S:63][C:53]=4[C:52]=32)[CH:48]=[CH:47]1>>[F:39][C:40]1[CH:45]=[CH:44][CH:43]=[CH:42][C:41]=1[C:46]1([C:70]2[CH:75]=[CH:74][CH:73]=[CH:72][CH:71]=2)[CH:69]=[C:68]2[C:49](=[CH:50][C:51]3[C:60]4[O:59][CH2:58][CH:57]=[CH:56][C:55]=4[C:54]4[C:61]5[CH:67]=[CH:66][CH:65]=[CH:64][C:62]=5[S:63][C:53]=4[C:52]=32)[CH:48]=[CH:47]1"]}
{"input": "CC[S-].CN(C)C=O.COC1=CC(OC)=C2C(=O)OCCCCC=CCCCCOC2=C1.O.[Na+]", "output": "COC1=CC(O)=C2C(=O)OCCCCC=CCCCCOC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3]1[C:8]2[C:9](=[O:22])[O:10][CH2:11][CH2:12][CH2:13][CH2:14][CH:15]=[CH:16][CH2:17][CH2:18][CH2:19][CH2:20][O:21][C:7]=2[CH:6]=[C:5]([O:23][CH3:24])[CH:4]=1.[S-]CC.[Na+].O>CN(C)C=O>[OH:2][C:3]1[C:8]2[C:9](=[O:22])[O:10][CH2:11][CH2:12][CH2:13][CH2:14][CH:15]=[CH:16][CH2:17][CH2:18][CH2:19][CH2:20][O:21][C:7]=2[CH:6]=[C:5]([O:23][CH3:24])[CH:4]=1"]}
{"input": "ClC1=NN2C=CN=C2C=C1.N.O", "output": "NC1=NN2C=CN=C2C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:3]=[CH:4][C:5]2[N:6]([CH:8]=[CH:9][N:10]=2)[N:7]=1.O.[NH3:12]>>[N:10]1[CH:9]=[CH:8][N:6]2[C:5]=1[CH:4]=[CH:3][C:2]([NH2:12])=[N:7]2"]}
{"input": "CC(C)(C)OC(=O)C1=CC(Cl)=C(OC2=CN=C(C3CC3)C(Cl)=C2)C=C1F.ClCCl.O=C(O)C(F)(F)F", "output": "O=C(O)C1=CC(Cl)=C(OC2=CN=C(C3CC3)C(Cl)=C2)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:3]([O:16][C:17]2[CH:18]=[N:19][C:20]([CH:24]3[CH2:26][CH2:25]3)=[C:21]([Cl:23])[CH:22]=2)=[CH:4][C:5]([F:15])=[C:6]([CH:14]=1)[C:7]([O:9]C(C)(C)C)=[O:8].FC(F)(F)C(O)=O>ClCCl>[Cl:1][C:2]1[C:3]([O:16][C:17]2[CH:18]=[N:19][C:20]([CH:24]3[CH2:25][CH2:26]3)=[C:21]([Cl:23])[CH:22]=2)=[CH:4][C:5]([F:15])=[C:6]([CH:14]=1)[C:7]([OH:9])=[O:8]"]}
{"input": "CC(C)(C)OC(=O)NCCN1CCC(OC2=CC=C(Cl)C(Cl)=C2)CC1.ClCCl.O=C(O)C(F)(F)F", "output": "NCCN1CCC(OC2=CC=C(Cl)C(Cl)=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([CH:22]=[CH:23][C:24]=1[Cl:25])[O:5][CH:6]1[CH2:11][CH2:10][N:9]([CH2:12][CH2:13][NH:14]C(=O)OC(C)(C)C)[CH2:8][CH2:7]1.[F:26][C:27]([F:32])([F:31])[C:28]([OH:30])=[O:29]>ClCCl>[F:26][C:27]([F:32])([F:31])[C:28]([OH:30])=[O:29].[Cl:1][C:2]1[CH:3]=[C:4]([CH:22]=[CH:23][C:24]=1[Cl:25])[O:5][CH:6]1[CH2:7][CH2:8][N:9]([CH2:12][CH2:13][NH2:14])[CH2:10][CH2:11]1"]}
{"input": "CCOC(=O)C1=CN2C=C(Br)C=CC2=N1.COC1=CC=C(OC(F)(F)F)C=C1CN", "output": "COC1=CC=C(OC(F)(F)F)C=C1CNC(=O)C1=CN2C=C(Br)C=CC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([O:9][C:10]([F:13])([F:12])[F:11])=[CH:5][C:4]=1[CH2:14][NH2:15].[Br:16][C:17]1[CH:18]=[CH:19][C:20]2[N:21]([CH:23]=[C:24]([C:26](OCC)=[O:27])[N:25]=2)[CH:22]=1>>[Br:16][C:17]1[CH:18]=[CH:19][C:20]2[N:21]([CH:23]=[C:24]([C:26]([NH:15][CH2:14][C:4]3[CH:5]=[C:6]([O:9][C:10]([F:12])([F:11])[F:13])[CH:7]=[CH:8][C:3]=3[O:2][CH3:1])=[O:27])[N:25]=2)[CH:22]=1"]}
{"input": "CC1=CN(C2=CC=C(NC(=N)N)C=C2F)C=N1.CCOC(=O)C1CCCC(=CN(C)C)C1=O.O=[N+]([O-])O", "output": "CCOC(=O)C1CCCC2=CN=C(NC3=CC=C(N4C=NC(C)=C4)C(F)=C3)N=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CN(C)[CH:3]=[C:4]1[CH2:9][CH2:8][CH2:7][CH:6]([C:10]([O:12][CH2:13][CH3:14])=[O:11])[C:5]1=O.[N+]([O-])(O)=O.[N+]([O-])(O)=O.[F:25][C:26]1[CH:27]=[C:28]([NH:38][C:39]([NH2:41])=[NH:40])[CH:29]=[CH:30][C:31]=1[N:32]1[CH:36]=[C:35]([CH3:37])[N:34]=[CH:33]1>>[F:25][C:26]1[CH:27]=[C:28]([NH:38][C:39]2[N:41]=[CH:3][C:4]3[CH2:9][CH2:8][CH2:7][CH:6]([C:10]([O:12][CH2:13][CH3:14])=[O:11])[C:5]=3[N:40]=2)[CH:29]=[CH:30][C:31]=1[N:32]1[CH:36]=[C:35]([CH3:37])[N:34]=[CH:33]1"]}
{"input": "CCN(CC)S(F)(F)F.ClCCl.N#CC1(O)CN(C(C2=CC=CC=C2)C2=CC=CC=C2)C1.O=C([O-])O.[Na+]", "output": "N#CC1(F)CN(C(C2=CC=CC=C2)C2=CC=CC=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([N:14]1[CH2:17][C:16](O)([C:18]#[N:19])[CH2:15]1)([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CCN(S(F)(F)[F:27])CC.C([O-])(O)=O.[Na+]>C(Cl)Cl>[CH:1]([N:14]1[CH2:17][C:16]([F:27])([C:18]#[N:19])[CH2:15]1)([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC1(C)CC2=CC(C3=CC=C(C(F)(F)F)C=C3)=CC=C2N(S(=O)(=O)C2=CC=C(C#N)C(Br)=C2)C1.CC1(C)CCN(C2=CC=C(C3=NOC(=O)N3)C(Cl)=C2)C2=CC=C(C3=CC=C(C(F)(F)F)C=C3)C=C21.CC1(C)CNC2=CC=C(Br)C=C2C1.CC1=CC=CC=C1.CCOC(C)=O.N#CC1=CC=C(S(=O)(=O)Cl)C=C1Br.O.O=P([O-])([O-])[O-].OB(O)C1CC1.[K+]", "output": "CC1(C)CC2=CC(C3=CC=C(C(F)(F)F)C=C3)=CC=C2N(S(=O)(=O)C2=CC=C(C#N)C(C3CC3)=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:9]=[C:8]([S:10]([N:13]2[C:22]3[C:17](=[CH:18][C:19]([C:23]4[CH:28]=[CH:27][C:26]([C:29]([F:32])([F:31])[F:30])=[CH:25][CH:24]=4)=[CH:20][CH:21]=3)[CH2:16][C:15]([CH3:34])([CH3:33])[CH2:14]2)(=[O:12])=[O:11])[CH:7]=[CH:6][C:3]=1[C:4]#[N:5].BrC1[CH:37]=[C:38]2[C:43](=CC=1)NCC(C)(C)C2.BrC1C=C(S(Cl)(=O)=O)C=CC=1C#N.ClC1C=C(N2C3C(=CC(C4C=CC(C(F)(F)F)=CC=4)=CC=3)C(C)(C)CC2)C=CC=1C1NC(=O)ON=1.P([O-])([O-])([O-])=O.[K+].[K+].[K+].C1(P(C2CCCCC2)C2CCCCC2)CCCCC1.C1(B(O)O)CC1>C1(C)C=CC=CC=1.O.C(OCC)(=O)C>[CH:43]1([C:2]2[CH:9]=[C:8]([S:10]([N:13]3[C:22]4[C:17](=[CH:18][C:19]([C:23]5[CH:28]=[CH:27][C:26]([C:29]([F:30])([F:31])[F:32])=[CH:25][CH:24]=5)=[CH:20][CH:21]=4)[CH2:16][C:15]([CH3:33])([CH3:34])[CH2:14]3)(=[O:11])=[O:12])[CH:7]=[CH:6][C:3]=2[C:4]#[N:5])[CH2:38][CH2:37]1"]}
{"input": "C1=CC=[NH+]C=C1.CC(C)=CCC[C@H](C)CC(=O)C(O)C[C@@H](C)CCC=C(C)C.ClCCl.O=[Cr](=O)([O-])Cl", "output": "CC(C)=CCC[C@H](C)CC(=O)C(=O)C[C@@H](C)CCC=C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH:2]([CH2:14][C@@H:15]([CH3:22])[CH2:16][CH2:17][CH:18]=[C:19]([CH3:21])[CH3:20])[C:3](=[O:13])[CH2:4][C@@H:5]([CH3:12])[CH2:6][CH2:7][CH:8]=[C:9]([CH3:11])[CH3:10].C1C=C[NH+]=CC=1.[O-][Cr](Cl)(=O)=O>C(Cl)Cl>[CH3:20][C:19](=[CH:18][CH2:17][CH2:16][C@H:15]([CH3:22])[CH2:14][C:2](=[O:1])[C:3](=[O:13])[CH2:4][C@@H:5]([CH3:12])[CH2:6][CH2:7][CH:8]=[C:9]([CH3:11])[CH3:10])[CH3:21]"]}
{"input": "C1=CNC=N1.N#CCCC1=CC=C(Br)C=C1.O=C([O-])[O-].O=[N+]([O-])C1=CC=CC=C1.[K+]", "output": "N#CCCC1=CC=C(N2C=CN=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH:5]=[CH:4][N:3]=[CH:2]1.Br[C:7]1[CH:12]=[CH:11][C:10]([CH2:13][CH2:14][C:15]#[N:16])=[CH:9][CH:8]=1.C(=O)([O-])[O-].[K+].[K+]>[N+](C1C=CC=CC=1)([O-])=O>[N:1]1([C:7]2[CH:12]=[CH:11][C:10]([CH2:13][CH2:14][C:15]#[N:16])=[CH:9][CH:8]=2)[CH:5]=[CH:4][N:3]=[CH:2]1"]}
{"input": "C1CCOC1.CC(C)=O.CC(C)O.CN(C)C(=N)N(C)C.C[C@@](CC1=CC=C(O)C(O)=C1)(NNC(=O)OCC1=CC=CC=C1)C(=O)O.ClCCl.II.NN=C(C1=CC=CC=C1)C1=CC=CC=C1.O=C(OO)C1=CC=CC(Cl)=C1.O=C=O.[N-]=[N+]=C(C1=CC=CC=C1)C1=CC=CC=C1", "output": "C[C@@](CC1=CC=C(O)C(O)=C1)(NNC(=O)OCC1=CC=CC=C1)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1](=NN)([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C[N:17]([CH3:23])C(N(C)C)=N.[CH:24]1[CH:29]=[C:28](Cl)[CH:27]=[C:26]([C:31]([O:33]O)=O)[CH:25]=1.C(=O)=[O:36].CC(C)=O.O1CCCC1.C(OC(N[NH:58][C@@:59]([CH3:72])([CH2:63][C:64]1[CH:69]=[CH:68][C:67]([OH:70])=[C:66]([OH:71])[CH:65]=1)[C:60]([OH:62])=[O:61])=O)C1C=CC=CC=1.[N+](=C(C1C=CC=CC=1)C1C=CC=CC=1)=[N-]>C(Cl)Cl.CC(O)C.II>[CH:1]([O:62][C:60](=[O:61])[C@:59]([NH:58][NH:17][C:23]([O:33][CH2:31][C:26]1[CH:25]=[CH:24][CH:29]=[CH:28][CH:27]=1)=[O:36])([CH3:72])[CH2:63][C:64]1[CH:69]=[CH:68][C:67]([OH:70])=[C:66]([OH:71])[CH:65]=1)([C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1)[C:8]1[CH:9]=[CH:10][CH:11]=[CH:12][CH:13]=1"]}
{"input": "CCO.CCOC(=O)/C=C(C)/C=C/C(F)=C(/CC)C1=CC2=C(C(Br)=C1OCC)C(C)(C)CC=C2C(C)C.[Na+].[OH-]", "output": "CCOC1=C(/C(CC)=C(F)\\C=C\\C(C)=C\\C(=O)O)C=C2C(C(C)C)=CCC(C)(C)C2=C1Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[C:11]2[C:10]([CH3:13])([CH3:12])[CH2:9][CH:8]=[C:7]([CH:14]([CH3:16])[CH3:15])[C:6]=2[CH:5]=[C:4](/[C:17](/[CH2:30][CH3:31])=[C:18](/[F:29])\\[CH:19]=[CH:20]\\[C:21](\\[CH3:28])=[CH:22]\\[C:23]([O:25]CC)=[O:24])[C:3]=1[O:32][CH2:33][CH3:34].[OH-].[Na+]>C(O)C>[Br:1][C:2]1[C:11]2[C:10]([CH3:12])([CH3:13])[CH2:9][CH:8]=[C:7]([CH:14]([CH3:15])[CH3:16])[C:6]=2[CH:5]=[C:4](/[C:17](/[CH2:30][CH3:31])=[C:18](/[F:29])\\[CH:19]=[CH:20]\\[C:21](\\[CH3:28])=[CH:22]\\[C:23]([OH:25])=[O:24])[C:3]=1[O:32][CH2:33][CH3:34]"]}
{"input": "CC(N=[N+]=[N-])C1=CC=C(NC(=S)NC2=CC=C(NC(=O)C3=CC=CO3)C=C2)C=C1Cl.CCOC(C)=O.CO.Cl[Sn]Cl.O", "output": "CC(N)C1=CC=C(NC(=S)NC2=CC=C(NC(=O)C3=CC=CO3)C=C2)C=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O.O.[Sn](Cl)Cl.[N:6]([CH:9]([C:11]1[CH:16]=[CH:15][C:14]([NH:17][C:18](=[S:34])[NH:19][C:20]2[CH:25]=[CH:24][C:23]([NH:26][C:27]([C:29]3[O:30][CH:31]=[CH:32][CH:33]=3)=[O:28])=[CH:22][CH:21]=2)=[CH:13][C:12]=1[Cl:35])[CH3:10])=[N+]=[N-]>CO.C(OCC)(=O)C>[NH2:6][CH:9]([C:11]1[CH:16]=[CH:15][C:14]([NH:17][C:18](=[S:34])[NH:19][C:20]2[CH:21]=[CH:22][C:23]([NH:26][C:27]([C:29]3[O:30][CH:31]=[CH:32][CH:33]=3)=[O:28])=[CH:24][CH:25]=2)=[CH:13][C:12]=1[Cl:35])[CH3:10]"]}
{"input": "CC#N.O=C1CCC(=O)N1I.OC1=CC=NC2=C1SC=C2", "output": "OC1=C(I)C=NC2=C1SC=C2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[S:1]1[C:9]2[C:4](=[N:5][CH:6]=[CH:7][C:8]=2[OH:10])[CH:3]=[CH:2]1.[I:11]N1C(=O)CCC1=O>C(#N)C>[I:11][C:7]1[C:8]([OH:10])=[C:9]2[S:1][CH:2]=[CH:3][C:4]2=[N:5][CH:6]=1"]}
{"input": "C1=CC=NC=C1.CC(=O)OC(C)=O.CC1CC2=CC=CC=C2N1.CCOC(C)=O.CN(C)C1=CC=CC=N1", "output": "CC(=O)N1C2=CC=CC=C2CC1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][CH:2]1[CH2:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[NH:3]1.CN(C1C=CC=CN=1)C.[C:20](OC(=O)C)(=[O:22])[CH3:21]>N1C=CC=CC=1.C(OCC)(=O)C>[C:20]([N:3]1[C:4]2[C:9](=[CH:8][CH:7]=[CH:6][CH:5]=2)[CH2:10][CH:2]1[CH3:1])(=[O:22])[CH3:21]"]}
{"input": "CC#N.CC(=O)NCC[C@@H]1CCC2=C1C1=CN(C)N=C1C=C2.CCOC(C)=O.F[Xe]F", "output": "CC(=O)NCC[C@@H]1CCC2=C1C1=C(F)N(C)N=C1C=C2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[CH:10]=[C:9]2[C:4]([CH:5]=[CH:6][C:7]3[CH2:13][CH2:12][C@@H:11]([CH2:14][CH2:15][NH:16][C:17](=[O:19])[CH3:18])[C:8]=32)=[N:3]1.[Xe](F)[F:21]>C(#N)C.C(OCC)(=O)C>[F:21][C:10]1[N:2]([CH3:1])[N:3]=[C:4]2[C:9]=1[C:8]1[C@H:11]([CH2:14][CH2:15][NH:16][C:17](=[O:19])[CH3:18])[CH2:12][CH2:13][C:7]=1[CH:6]=[CH:5]2"]}
{"input": "CCCCCC(CC(=O)NC1=CC(CCC(=O)O)=CC=C1C(C)(C)C)C1=CC(OC)=C(OC)C=C1OC.CN", "output": "CCCCCC(CC(=O)NC1=CC(CCC(=O)NC)=CC=C1C(C)(C)C)C1=CC(OC)=C(OC)C=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[CH:10]=[CH:9][C:8]([CH2:11][CH2:12][C:13](O)=[O:14])=[CH:7][C:6]=1[NH:16][C:17](=[O:37])[CH2:18][CH:19]([C:25]1[CH:30]=[C:29]([O:31][CH3:32])[C:28]([O:33][CH3:34])=[CH:27][C:26]=1[O:35][CH3:36])[CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])([CH3:4])([CH3:3])[CH3:2].[CH3:38][NH2:39]>>[C:1]([C:5]1[CH:10]=[CH:9][C:8]([CH2:11][CH2:12][C:13]([NH:39][CH3:38])=[O:14])=[CH:7][C:6]=1[NH:16][C:17](=[O:37])[CH2:18][CH:19]([C:25]1[CH:30]=[C:29]([O:31][CH3:32])[C:28]([O:33][CH3:34])=[CH:27][C:26]=1[O:35][CH3:36])[CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "CCC(C1=CC=CC=C1)C1=CC=C2OC(B(O)O)=CC2=C1.COC(=O)C1CN(CC2=CC=C(Br)C(F)=C2)C1", "output": "CCC(C1=CC=CC=C1)C1=CC=C2OC(C3=CC=C(CN4CC(C(=O)OC)C4)C=C3F)=CC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:16]=[CH:15][C:5]([CH2:6][N:7]2[CH2:10][CH:9]([C:11]([O:13][CH3:14])=[O:12])[CH2:8]2)=[CH:4][C:3]=1[F:17].[C:18]1([CH:24]([C:27]2[CH:28]=[CH:29][C:30]3[O:34][C:33](B(O)O)=[CH:32][C:31]=3[CH:38]=2)[CH2:25][CH3:26])[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1>>[F:17][C:3]1[CH:4]=[C:5]([CH2:6][N:7]2[CH2:10][CH:9]([C:11]([O:13][CH3:14])=[O:12])[CH2:8]2)[CH:15]=[CH:16][C:2]=1[C:33]1[O:34][C:30]2[CH:29]=[CH:28][C:27]([CH:24]([C:18]3[CH:19]=[CH:20][CH:21]=[CH:22][CH:23]=3)[CH2:25][CH3:26])=[CH:38][C:31]=2[CH:32]=1"]}
{"input": "CCOC(C)=O.CO.COC(=O)C1=CC(OC)=C([N+](=O)[O-])C=C1NC(C)=O.O.O=C([O-])O.O=S(=O)(O)O.[K+]", "output": "COC(=O)C1=CC(OC)=C([N+](=O)[O-])C=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["S(=O)(=O)(O)O.[CH3:6][O:7][C:8](=[O:24])[C:9]1[CH:14]=[C:13]([O:15][CH3:16])[C:12]([N+:17]([O-:19])=[O:18])=[CH:11][C:10]=1[NH:20]C(=O)C.CO.C(=O)(O)[O-].[K+]>C(OCC)(=O)C.O>[CH3:6][O:7][C:8](=[O:24])[C:9]1[CH:14]=[C:13]([O:15][CH3:16])[C:12]([N+:17]([O-:19])=[O:18])=[CH:11][C:10]=1[NH2:20]"]}
{"input": "CN(C(=O)N1CC2=C(C[C@H]1CO[Si](C)(C)C(C)(C)C)N(CC1=CC=CC=C1)C=N2)C1=CC=CC=C1.ClCCl.O=C1CCC(=O)N1Br", "output": "CN(C(=O)N1CC2=C(C[C@H]1CO[Si](C)(C)C(C)(C)C)N(CC1=CC=CC=C1)C(Br)=N2)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si:1]([O:8][CH2:9][C@H:10]1[N:15]([C:16]([N:18]([CH3:25])[C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)=[O:17])[CH2:14][C:13]2[N:26]=[CH:27][N:28]([CH2:29][C:30]3[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=3)[C:12]=2[CH2:11]1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].[Br:36]N1C(=O)CCC1=O>C(Cl)Cl>[Br:36][C:27]1[N:28]([CH2:29][C:30]2[CH:31]=[CH:32][CH:33]=[CH:34][CH:35]=2)[C:12]2[CH2:11][C@@H:10]([CH2:9][O:8][Si:1]([C:4]([CH3:7])([CH3:5])[CH3:6])([CH3:2])[CH3:3])[N:15]([C:16]([N:18]([CH3:25])[C:19]3[CH:20]=[CH:21][CH:22]=[CH:23][CH:24]=3)=[O:17])[CH2:14][C:13]=2[N:26]=1"]}
{"input": "CC1=CC(C=O)=CC([N+](=O)[O-])=C1O.COC(=O)C(C)Br.OC1=CC=CC=C1", "output": "COC(=O)C(C)OC1=C(C)C=C(C=O)C=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[C:9]([N+:10]([O-:12])=[O:11])=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][C:3]=1[CH3:13].C1(O)C=CC=CC=1.[CH3:21][O:22][C:23](=[O:27])[CH:24](Br)[CH3:25]>>[CH:6]([C:5]1[CH:8]=[C:9]([N+:10]([O-:12])=[O:11])[C:2]([O:1][CH:24]([CH3:25])[C:23]([O:22][CH3:21])=[O:27])=[C:3]([CH3:13])[CH:4]=1)=[O:7]"]}
{"input": "C1COCCO1.C=CC1=CC=C2C=CN=C(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C3)C2=C1.Cl", "output": "C=CC1=CC=C2C=CN=C(O[C@H]3C[NH2+][C@H](C(=O)OC)C3)C2=C1.[Cl-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([C:3]1[CH:12]=[C:11]2[C:6]([CH:7]=[CH:8][N:9]=[C:10]2[O:13][C@H:14]2[CH2:18][N:17](C(OC(C)(C)C)=O)[C@H:16]([C:26]([O:28][CH3:29])=[O:27])[CH2:15]2)=[CH:5][CH:4]=1)=[CH2:2].[ClH:30]>O1CCOCC1>[Cl-:30].[CH3:29][O:28][C:26]([C@@H:16]1[CH2:15][C@@H:14]([O:13][C:10]2[C:11]3[C:6](=[CH:5][CH:4]=[C:3]([CH:1]=[CH2:2])[CH:12]=3)[CH:7]=[CH:8][N:9]=2)[CH2:18][NH2+:17]1)=[O:27]"]}
{"input": "C1=CC=NC=C1.CC(=O)[O-].CCOC(=O)C1=CC=CC(O)=C1.ClCCl.OB(O)C1=CC=CC=C1.[Cu+2]", "output": "CCOC(=O)C1=CC=CC(OC2=CC=CC=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:3]=[C:4]([CH:10]=[CH:11][CH:12]=1)[C:5]([O:7][CH2:8][CH3:9])=[O:6].[C:13]1(B(O)O)[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1.N1C=CC=CC=1>ClCCl.C([O-])(=O)C.[Cu+2].C([O-])(=O)C>[O:1]([C:2]1[CH:3]=[C:4]([CH:10]=[CH:11][CH:12]=1)[C:5]([O:7][CH2:8][CH3:9])=[O:6])[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1"]}
{"input": "BBBBBBBBBB.CN1C(=O)C(C)(C)[C@@](C)(C2=CC(N)=CC=C2F)N=C1N.O=CC(F)(F)F", "output": "CN1C(=O)C(C)(C)[C@@](C)(C2=CC(NCC(F)(F)F)=CC=C2F)N=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:7]([CH3:8])[C:6](=[O:9])[C:5]([CH3:11])([CH3:10])[C@:4]([C:13]2[CH:18]=[C:17]([NH2:19])[CH:16]=[CH:15][C:14]=2[F:20])([CH3:12])[N:3]=1.[F:21][C:22]([F:26])([F:25])[CH:23]=O.[B][B][B][B][B][B][B][B][B][B]>>[NH2:1][C:2]1[N:7]([CH3:8])[C:6](=[O:9])[C:5]([CH3:10])([CH3:11])[C@:4]([C:13]2[CH:18]=[C:17]([NH:19][CH2:23][C:22]([F:26])([F:25])[F:21])[CH:16]=[CH:15][C:14]=2[F:20])([CH3:12])[N:3]=1"]}
{"input": "CCO.CCOC(=O)C1CC=CCCCCCCC=CCCC1=O.CCOCC.Cl.O", "output": "O=C1CCC=CCCCCCCC=CCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]=[C:2]1[CH:16](C(OCC)=O)[CH2:15][CH:14]=[CH:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH:6]=[CH:5][CH2:4][CH2:3]1.C(O)C.Cl.C(OCC)C>O>[C:2]1(=[O:1])[CH2:16][CH2:15][CH:14]=[CH:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH:6]=[CH:5][CH2:4][CH2:3]1"]}
{"input": "CC(C)(C)OC(=O)N1CC[C@@H](N)C(C)(C)C1.CCN(C(C)C)C(C)C.CN(C)C=O.NC(=O)C1=C(Cl)C2=NC(Br)=CN2N=C1", "output": "CC(C)(C)OC(=O)N1CC[C@@H](NC2=C(C(N)=O)C=NN3C=C(Br)N=C23)C(C)(C)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[N:3]=[C:4]2[C:9](Cl)=[C:8]([C:11]([NH2:13])=[O:12])[CH:7]=[N:6][N:5]2[CH:14]=1.[NH2:15][C@@H:16]1[CH2:21][CH2:20][N:19]([C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23])[CH2:18][C:17]1([CH3:30])[CH3:29].CCN(C(C)C)C(C)C>CN(C=O)C>[Br:1][C:2]1[N:3]=[C:4]2[C:9]([NH:15][C@@H:16]3[CH2:21][CH2:20][N:19]([C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23])[CH2:18][C:17]3([CH3:30])[CH3:29])=[C:8]([C:11](=[O:12])[NH2:13])[CH:7]=[N:6][N:5]2[CH:14]=1"]}
{"input": "N#CC(F)(F)C(F)(F)OC(F)(F)C(F)=C(F)F.O=O", "output": "N#CC(F)(F)C(F)(F)OC(F)(F)C1(F)OC1(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:17])([C:5]([F:16])([F:15])[O:6][C:7]([F:14])([F:13])[C:8]([F:12])=[C:9]([F:11])[F:10])[C:3]#[N:4].[O:18]=O>>[F:1][C:2]([F:17])([C:5]([F:15])([F:16])[O:6][C:7]([F:14])([F:13])[C:8]1([F:12])[O:18][C:9]1([F:11])[F:10])[C:3]#[N:4]"]}
{"input": "C1CCC2=NCCCN2CC1.COC1=CC=C(CN(CC#CC2=CC=C([N+](=O)[O-])C=C2)C(=O)C2=CC(Br)=CN2)C(OC)=C1.ClCCl", "output": "COC1=CC=C(CN2C=C(CC3=CC=C([N+](=O)[O-])C=C3)N3C=C(Br)C=C3C2=O)C(OC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]([C:7]([N:9]([CH2:22][C:23]2[CH:28]=[CH:27][C:26]([O:29][CH3:30])=[CH:25][C:24]=2[O:31][CH3:32])[CH2:10][C:11]#[C:12][C:13]2[CH:18]=[CH:17][C:16]([N+:19]([O-:21])=[O:20])=[CH:15][CH:14]=2)=[O:8])[NH:5][CH:6]=1.N12CCCN=C1CCCCC2>ClCCl>[Br:1][C:2]1[CH:3]=[C:4]2[C:7](=[O:8])[N:9]([CH2:22][C:23]3[CH:28]=[CH:27][C:26]([O:29][CH3:30])=[CH:25][C:24]=3[O:31][CH3:32])[CH:10]=[C:11]([CH2:12][C:13]3[CH:18]=[CH:17][C:16]([N+:19]([O-:21])=[O:20])=[CH:15][CH:14]=3)[N:5]2[CH:6]=1"]}
{"input": "C1COCCO1.C[C@H](CCCCOC1(C)CCN(C(=O)OC(C)(C)C)CC1)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C.Cl", "output": "C[C@H](CCCCOC1(C)CCNCC1)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si:1]([O:18][C@H:19]([CH3:39])[CH2:20][CH2:21][CH2:22][CH2:23][O:24][C:25]1([CH3:38])[CH2:30][CH2:29][N:28](C(OC(C)(C)C)=O)[CH2:27][CH2:26]1)([C:14]([CH3:17])([CH3:16])[CH3:15])([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Cl>O1CCOCC1>[Si:1]([O:18][C@H:19]([CH3:39])[CH2:20][CH2:21][CH2:22][CH2:23][O:24][C:25]1([CH3:38])[CH2:26][CH2:27][NH:28][CH2:29][CH2:30]1)([C:14]([CH3:17])([CH3:15])[CH3:16])([C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1)[C:8]1[CH:9]=[CH:10][CH:11]=[CH:12][CH:13]=1"]}
{"input": "CO.COC(=O)C(=CC1=CC=C(OC)C(OC)=C1)NC(=O)C1=CC=CC=C1.[Pd]", "output": "COC1=CC=C(C[C@@H](C(=O)O)N(C)C(=O)C2=CC=CC=C2)C=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([NH:9][C:10](=[CH:15][C:16]1[CH:21]=[CH:20][C:19]([O:22][CH3:23])=[C:18]([O:24][CH3:25])[CH:17]=1)[C:11]([O:13]C)=[O:12])(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:26]O>[Pd]>[CH3:26][N:9]([C:1](=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1)[C@H:10]([C:11]([OH:13])=[O:12])[CH2:15][C:16]1[CH:21]=[CH:20][C:19]([O:22][CH3:23])=[C:18]([O:24][CH3:25])[CH:17]=1"]}
{"input": "CC(=O)O.COC(=O)C1=CC(C2=CC=CN=C2)=CC([N+](=O)[O-])=C1SC#N.N.O.[Fe]", "output": "COC(=O)C1=CC(C2=CC=CN=C2)=CC2=C1SC(N)=N2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:22])[C:4]1[CH:9]=[C:8]([C:10]2[CH:11]=[N:12][CH:13]=[CH:14][CH:15]=2)[CH:7]=[C:6]([N+:16]([O-])=O)[C:5]=1[S:19][C:20]#[N:21].N>C(O)(=O)C.O.[Fe]>[CH3:1][O:2][C:3]([C:4]1[C:5]2[S:19][C:20]([NH2:21])=[N:16][C:6]=2[CH:7]=[C:8]([C:10]2[CH:11]=[N:12][CH:13]=[CH:14][CH:15]=2)[CH:9]=1)=[O:22]"]}
{"input": "BrCCC1=CC=CC=C1.OCC1=CC=C(F)C=C1O", "output": "CC(OC1=CC(F)=CC=C1CO)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:9][OH:10])=[C:6]([OH:8])[CH:7]=1.Br[CH2:12][CH2:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1>>[F:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:9][OH:10])=[C:6]([O:8][CH:13]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[CH3:12])[CH:7]=1"]}
{"input": "CC(C)O.CO.COC1=CC=CC(C2=CC=C3C(=C2)C(C2=CN=CC(N4CCC(NC(=O)OC(C)(C)C)CC4)=N2)=NN3C2CCCCO2)=C1F.Cl.ClCCl", "output": "COC1=CC=CC(C2=CC=C3NN=C(C4=CN=CC(N5CCC(N)CC5)=N4)C3=C2)=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.CC(O)C.[F:6][C:7]1[C:12]([O:13][CH3:14])=[CH:11][CH:10]=[CH:9][C:8]=1[C:15]1[CH:16]=[C:17]2[C:21](=[CH:22][CH:23]=1)[N:20](C1CCCCO1)[N:19]=[C:18]2[C:30]1[N:35]=[C:34]([N:36]2[CH2:41][CH2:40][CH:39]([NH:42]C(=O)OC(C)(C)C)[CH2:38][CH2:37]2)[CH:33]=[N:32][CH:31]=1.C(Cl)Cl>CO>[F:6][C:7]1[C:12]([O:13][CH3:14])=[CH:11][CH:10]=[CH:9][C:8]=1[C:15]1[CH:16]=[C:17]2[C:21](=[CH:22][CH:23]=1)[NH:20][N:19]=[C:18]2[C:30]1[N:35]=[C:34]([N:36]2[CH2:37][CH2:38][CH:39]([NH2:42])[CH2:40][CH2:41]2)[CH:33]=[N:32][CH:31]=1"]}
{"input": "CC(=O)N(C)C.CCS(=O)(=O)NC1CCCCC2=CC=C(F)C=C21.CI.[H-].[Na+]", "output": "CCS(=O)(=O)N(C)C1CCCCC2=CC=C(F)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:18]=[CH:17][C:5]2[CH2:6][CH2:7][CH2:8][CH2:9][CH:10]([NH:11][S:12]([CH2:15][CH3:16])(=[O:14])=[O:13])[C:4]=2[CH:3]=1.[H-].[Na+].[CH3:21]I>CC(N(C)C)=O>[F:1][C:2]1[CH:18]=[CH:17][C:5]2[CH2:6][CH2:7][CH2:8][CH2:9][CH:10]([N:11]([S:12]([CH2:15][CH3:16])(=[O:13])=[O:14])[CH3:21])[C:4]=2[CH:3]=1"]}
{"input": "C.CC(C)O.CNC1=CC=C(C(=O)S(=O)(=O)N(C)C2=CC=CC=C2)C=C1[N+](=O)[O-].NN.O", "output": "CNC1=CC=C(S(=O)(=O)N(C)C2=CC=CC=C2)C=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]([C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)[S:3]([C:6](=O)[C:7]1C=[CH:11][C:10]([NH:13]C)=[C:9]([N+:15]([O-])=O)[CH:8]=1)(=[O:5])=[O:4].O.NN.[CH4:28]>C(O)(C)C>[NH2:13][C:10]1[CH:11]=[C:6]([S:3]([N:2]([CH3:1])[C:19]2[CH:20]=[CH:21][CH:22]=[CH:23][CH:24]=2)(=[O:4])=[O:5])[CH:7]=[CH:8][C:9]=1[NH:15][CH3:28]"]}
{"input": "CC(=O)O.CC(C)CC(C)(C)C.CC1=CC=CC=C1.CCCCCC.COC1=CC=C(P2(=S)SP(=S)(C3=CC=C(OC)C=C3)S2)C=C1.ClCCl.NC(=O)C1=C(F)C(F)=C(F)C(F)=C1F", "output": "NC(=S)C1=C(F)C(F)=C(F)C(F)=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[C:7]([C:8]([NH2:10])=O)=[C:6]([F:11])[C:5]([F:12])=[C:4]([F:13])[C:3]=1[F:14].COC1C=CC(P2(SP(C3C=CC(OC)=CC=3)(=S)S2)=[S:24])=CC=1.C(CC(C)(C)C)(C)C.CCCCCC>C1(C)C=CC=CC=1.C(O)(=O)C.C(Cl)Cl>[F:1][C:2]1[C:7]([C:8]([NH2:10])=[S:24])=[C:6]([F:11])[C:5]([F:12])=[C:4]([F:13])[C:3]=1[F:14]"]}
{"input": "CC(C)(C)N.CC(C)(C)OC(=O)NC(CSC1=CC=C2C=CC=CC2=C1)C(=O)O.CCN1CCOCC1.CCN=C=NCCCN(C)C.CN(C)C=O.COC1CCC(CC(O)C(N)CC2=CC=CC=C2)C(C(=O)O)C1.Cl.ClCCl.O.ON1N=NC2=CC=CC=C21", "output": "COC1CCC(CC(O)C(CC2=CC=CC=C2)NC(=O)C(CSC2=CC=C3C=CC=CC3=C2)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([NH2:5])([CH3:4])([CH3:3])[CH3:2].[NH2:6][CH:7]([CH2:22][C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)[CH:8]([OH:21])[CH2:9][CH:10]1[CH2:15][CH2:14][CH:13]([O:16][CH3:17])[CH2:12][CH:11]1[C:18]([OH:20])=O.[C:29]([O:33][C:34]([NH:36][CH:37]([CH2:41][S:42][C:43]1[CH:52]=[CH:51][C:50]2[C:45](=[CH:46][CH:47]=[CH:48][CH:49]=2)[CH:44]=1)[C:38](O)=[O:39])=[O:35])([CH3:32])([CH3:31])[CH3:30].C(N1CCOCC1)C.O.ON1C2C=CC=CC=2N=N1.Cl.C(N=C=NCCCN(C)C)C>ClCCl.CN(C=O)C>[C:29]([O:33][C:34](=[O:35])[NH:36][CH:37]([C:38](=[O:39])[NH:6][CH:7]([CH2:22][C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)[CH:8]([OH:21])[CH2:9][CH:10]1[CH2:15][CH2:14][CH:13]([O:16][CH3:17])[CH2:12][CH:11]1[C:18](=[O:20])[NH:5][C:1]([CH3:4])([CH3:3])[CH3:2])[CH2:41][S:42][C:43]1[CH:52]=[CH:51][C:50]2[C:45](=[CH:46][CH:47]=[CH:48][CH:49]=2)[CH:44]=1)([CH3:30])([CH3:32])[CH3:31]"]}
{"input": "CC1=CC(C(=O)O)=CN=C1F.CCC1=CN=C(N2CCNCC2)C(C)=C1", "output": "CCC1=CN=C(N2CCN(C(=O)C3=CN=C(F)C(C)=C3)CC2)C(C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[C:10]([CH3:11])=[CH:9][C:5]([C:6]([OH:8])=O)=[CH:4][N:3]=1.[CH2:12]([C:14]1[CH:15]=[C:16]([CH3:26])[C:17]([N:20]2[CH2:25][CH2:24][NH:23][CH2:22][CH2:21]2)=[N:18][CH:19]=1)[CH3:13]>>[CH2:12]([C:14]1[CH:15]=[C:16]([CH3:26])[C:17]([N:20]2[CH2:21][CH2:22][N:23]([C:6]([C:5]3[CH:4]=[N:3][C:2]([F:1])=[C:10]([CH3:11])[CH:9]=3)=[O:8])[CH2:24][CH2:25]2)=[N:18][CH:19]=1)[CH3:13]"]}
{"input": "CC(C)(C)[Si](C)(C)OCCC1=CC(C=O)=C(Cl)S1.CCN(CC)CC.CCO.ClCCl.[H][H].[Mn+4].[O-2].[Pd]", "output": "CC(C)(C)[Si](C)(C)OCCC1=CC(C=O)=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si:1]([O:8][CH2:9][CH2:10][C:11]1[S:15][C:14](Cl)=[C:13]([CH:17]=[O:18])[CH:12]=1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].[H][H]>C(O)C.C(N(CC)CC)C.[Pd].C(Cl)Cl.[O-2].[O-2].[Mn+4]>[Si:1]([O:8][CH2:9][CH2:10][C:11]1[S:15][CH:14]=[C:13]([CH:17]=[O:18])[CH:12]=1)([C:4]([CH3:6])([CH3:7])[CH3:5])([CH3:3])[CH3:2]"]}
{"input": "CC(C)(C)O.CC=C(C)C.CCOC(=O)C1=CC=C2C(C=O)=C(C(C)C)N(CC3=NC=CO3)C2=C1.O.[Na+].[O-][Cl+][O-]", "output": "CCOC(=O)C1=CC=C2C(C(=O)O)=C(C(C)C)N(CC3=NC=CO3)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]([C:6]1[CH:14]=[C:13]2[C:9]([C:10]([CH:24]=[O:25])=[C:11]([CH:21]([CH3:23])[CH3:22])[N:12]2[CH2:15][C:16]2[O:17][CH:18]=[CH:19][N:20]=2)=[CH:8][CH:7]=1)=[O:5])[CH3:2].[O-:26]Cl=O.[Na+]>CC(O)(C)C.CC(=CC)C.O>[CH2:1]([O:3][C:4]([C:6]1[CH:14]=[C:13]2[C:9]([C:10]([C:24]([OH:26])=[O:25])=[C:11]([CH:21]([CH3:22])[CH3:23])[N:12]2[CH2:15][C:16]2[O:17][CH:18]=[CH:19][N:20]=2)=[CH:8][CH:7]=1)=[O:5])[CH3:2]"]}
{"input": "CC1=CC=CC=C1.CCN(CC)CC.CCOP([O-])OCC.CN(CC1=CC(NC(=O)OC(C)(C)C)=CC=C1Br)C(=O)OC(C)(C)C.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.[Pd]", "output": "CCOP(=O)(OCC)C1=CC=C(NC(=O)OC(C)(C)C)C=C1CN(C)C(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:17]=[CH:16][C:15]([NH:18][C:19]([O:21][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:20])=[CH:14][C:3]=1[CH2:4][N:5]([CH3:13])[C:6](=[O:12])[O:7][C:8]([CH3:11])([CH3:10])[CH3:9].CCN(CC)CC.[P:33]([O-:40])([O:37][CH2:38][CH3:39])[O:34][CH2:35][CH3:36]>C1(C)C=CC=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd]>[C:22]([O:21][C:19]([NH:18][C:15]1[CH:16]=[CH:17][C:2]([P:33]([O:37][CH2:38][CH3:39])([O:34][CH2:35][CH3:36])=[O:40])=[C:3]([CH:14]=1)[CH2:4][N:5]([CH3:13])[C:6](=[O:12])[O:7][C:8]([CH3:11])([CH3:10])[CH3:9])=[O:20])([CH3:25])([CH3:24])[CH3:23]"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(C)(C)OC(=O)NC1=NC=C(B(O)O)C=N1.CN(C)C=O.NC1=CC=CC(C2=CN=C3C(N4CCOCC4)=NC(Cl)=NC3=C2)=C1.O.O=P([O-])([O-])[O-].[K+]", "output": "CC(C)(C)OC(=O)NC1=NC=C(C2=NC(N3CCOCC3)=C3N=CC(C4=CC=CC(N)=C4)=CC3=N2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:3]=[C:4]([N:19]2[CH2:24][CH2:23][O:22][CH2:21][CH2:20]2)[C:5]2[N:11]=[CH:10][C:9]([C:12]3[CH:13]=[C:14]([CH:16]=[CH:17][CH:18]=3)[NH2:15])=[CH:8][C:6]=2[N:7]=1.[C:25]([O:29][C:30]([NH:32][C:33]1[N:38]=[CH:37][C:36](B(O)O)=[CH:35][N:34]=1)=[O:31])([CH3:28])([CH3:27])[CH3:26].P([O-])([O-])([O-])=O.[K+].[K+].[K+].CN(C=O)C>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.O>[NH2:15][C:14]1[CH:13]=[C:12]([C:9]2[CH:10]=[N:11][C:5]3[C:4]([N:19]4[CH2:24][CH2:23][O:22][CH2:21][CH2:20]4)=[N:3][C:2]([C:36]4[CH:37]=[N:38][C:33]([NH:32][C:30](=[O:31])[O:29][C:25]([CH3:27])([CH3:26])[CH3:28])=[N:34][CH:35]=4)=[N:7][C:6]=3[CH:8]=2)[CH:18]=[CH:17][CH:16]=1"]}
{"input": "CCO.CC[O-].COC1=CC(C2=C(C(=O)C=CN(C)C)N3C=CSC3=N2)=CC=C1F.Cl.[H]/N=C(/N)NC1CCN(C(=O)OC(C)(C)C)CC1.[Na+]", "output": "COC1=CC(C2=C(C3=CC=NC(NC4CCN(C(=O)OC(C)(C)C)CC4)=N3)N3C=CSC3=N2)=CC=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CN(C)[CH:3]=[CH:4][C:5]([C:7]1[N:14]2[C:10]([S:11][CH:12]=[CH:13]2)=[N:9][C:8]=1[C:15]1[CH:20]=[CH:19][C:18]([F:21])=[C:17]([O:22][CH3:23])[CH:16]=1)=O.Cl.[NH2:26]/[C:27](/[NH:30][CH:31]1[CH2:36][CH2:35][N:34]([C:37]([O:39][C:40]([CH3:43])([CH3:42])[CH3:41])=[O:38])[CH2:33][CH2:32]1)=[N:28]/[H].[O-]CC.[Na+]>C(O)C>[F:21][C:18]1[CH:19]=[CH:20][C:15]([C:8]2[N:9]=[C:10]3[N:14]([C:7]=2[C:5]2[CH:4]=[CH:3][N:28]=[C:27]([NH:30][CH:31]4[CH2:36][CH2:35][N:34]([C:37]([O:39][C:40]([CH3:43])([CH3:42])[CH3:41])=[O:38])[CH2:33][CH2:32]4)[N:26]=2)[CH:13]=[CH:12][S:11]3)=[CH:16][C:17]=1[O:22][CH3:23]"]}
{"input": "C=O.CO.CON(CCCC1=CC=C(Cl)C(Cl)=C1)C(=O)C=C1OC(C)(C)OC1=O.NCCN1CCOCC1", "output": "CON(CCCC1=CC=C(Cl)C(Cl)=C1)C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([CH2:9][CH2:10][CH2:11][N:12]([O:24][CH3:25])[C:13](=[O:23])[CH:14]=[C:15]2[C:19](=[O:20])OC(C)(C)[O:16]2)[CH:5]=[CH:6][C:7]=1[Cl:8].[CH2:26]=O.[NH2:28][CH2:29][CH2:30][N:31]1[CH2:36][CH2:35][O:34][CH2:33][CH2:32]1>CO>[Cl:1][C:2]1[CH:3]=[C:4]([CH2:9][CH2:10][CH2:11][N:12]([O:24][CH3:25])[C:13]([C:14]2[CH2:26][N:28]([CH2:29][CH2:30][N:31]3[CH2:36][CH2:35][O:34][CH2:33][CH2:32]3)[C:19](=[O:20])[C:15]=2[OH:16])=[O:23])[CH:5]=[CH:6][C:7]=1[Cl:8]"]}
{"input": "C1CCOC1.CC(N)=NO.COC(=O)C1=CC[C@@H]2CC[C@H]1N2C", "output": "CC1=NOC(C2=CCC3CCC2N3C)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1](=[N:4][OH:5])([NH2:3])[CH3:2].[CH3:6][N:7]1[C@H:11]2[C:12]([C:15](OC)=O)=[CH:13][CH2:14][C@@H:8]1[CH2:9][CH2:10]2>C1COCC1>[CH3:2][C:1]1[N:3]=[C:15]([C:12]2[CH:11]3[N:7]([CH3:6])[CH:8]([CH2:14][CH:13]=2)[CH2:9][CH2:10]3)[O:5][N:4]=1"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CN1CCCC1=O.O=C(O)C1=CC(Br)=CC(C(F)(F)F)=N1.[C-]#N.[Zn+2]", "output": "N#CC1=CC(C(=O)O)=NC(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[C:6]([C:8]([F:11])([F:10])[F:9])[N:5]=[C:4]([C:12]([OH:14])=[O:13])[CH:3]=1.[CH3:15][N:16]1CCCC1=O>[C-]#N.[Zn+2].[C-]#N.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[C:15]([C:2]1[CH:7]=[C:6]([C:8]([F:11])([F:10])[F:9])[N:5]=[C:4]([C:12]([OH:14])=[O:13])[CH:3]=1)#[N:16]"]}
{"input": "CCC1=CC2=C(C=C1CC)CC(N)C2.CCN(CC)CC.ClCCl.O=C(Cl)C1=CC=CC=C1", "output": "CCC1=CC2=C(C=C1CC)CC(NC(=O)C1=CC=CC=C1)C2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][C:11]=1[CH2:12][CH3:13])[CH2:8][CH:7]([NH2:14])[CH2:6]2)[CH3:2].C(N(CC)CC)C.[C:22](Cl)(=[O:29])[C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1>ClCCl>[CH2:12]([C:11]1[CH:10]=[C:9]2[C:5](=[CH:4][C:3]=1[CH2:1][CH3:2])[CH2:6][CH:7]([NH:14][C:22](=[O:29])[C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)[CH2:8]2)[CH3:13]"]}
{"input": "CC(C)(C)OC(=O)N1CCC[C@H]1C(N)=S.CCO.O=C(CBr)C1=CC=C(Br)C=C1", "output": "CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(C2=CC=C(Br)C=C2)=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C@@H:4]1[CH2:8][CH2:7][CH2:6][N:5]1[C:9]([O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:10])(=[S:3])[NH2:2].[Br:16][C:17]1[CH:26]=[CH:25][C:20]([C:21](=O)[CH2:22]Br)=[CH:19][CH:18]=1>C(O)C>[Br:16][C:17]1[CH:26]=[CH:25][C:20]([C:21]2[N:2]=[C:1]([C@@H:4]3[CH2:8][CH2:7][CH2:6][N:5]3[C:9]([O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:10])[S:3][CH:22]=2)=[CH:19][CH:18]=1"]}
{"input": "C1CCOC1.CCOC(C)=O.CO.COC(=O)CC1=CC=CC=C1CCC1=NC(NC2=CC=C(C3CN(C(=O)OC(C)(C)C)C3)C=C2)=NC=C1C(F)(F)F.O.[Li]O", "output": "CC(C)(C)OC(=O)N1CC(C2=CC=C(NC3=NC=C(C(F)(F)F)C(CCC4=CC=CC=C4CC(=O)O)=N3)C=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O[Li].O.C[O:5][C:6](=[O:44])[CH2:7][C:8]1[CH:43]=[CH:42][CH:41]=[CH:40][C:9]=1[CH2:10][CH2:11][C:12]1[C:17]([C:18]([F:21])([F:20])[F:19])=[CH:16][N:15]=[C:14]([NH:22][C:23]2[CH:28]=[CH:27][C:26]([CH:29]3[CH2:32][N:31]([C:33]([O:35][C:36]([CH3:39])([CH3:38])[CH3:37])=[O:34])[CH2:30]3)=[CH:25][CH:24]=2)[N:13]=1.CCOC(C)=O>C1COCC1.CO.O>[C:36]([O:35][C:33]([N:31]1[CH2:32][CH:29]([C:26]2[CH:25]=[CH:24][C:23]([NH:22][C:14]3[N:13]=[C:12]([CH2:11][CH2:10][C:9]4[CH:40]=[CH:41][CH:42]=[CH:43][C:8]=4[CH2:7][C:6]([OH:44])=[O:5])[C:17]([C:18]([F:19])([F:21])[F:20])=[CH:16][N:15]=3)=[CH:28][CH:27]=2)[CH2:30]1)=[O:34])([CH3:39])([CH3:37])[CH3:38]"]}
{"input": "CN(C)C=O.NC1=CC=C(Cl)C(O)=C1.O=C(NC1=CN2N=C(I)C=CC2=N1)C1CC1.O=C([O-])[O-].[K+]", "output": "NC1=CC=C(Cl)C(OC2=NN3C=C(NC(=O)C4CC4)N=C3C=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["I[C:2]1[CH:3]=[CH:4][C:5]2[N:6]([CH:8]=[C:9]([NH:11][C:12]([CH:14]3[CH2:16][CH2:15]3)=[O:13])[N:10]=2)[N:7]=1.[NH2:17][C:18]1[CH:19]=[CH:20][C:21]([Cl:25])=[C:22]([OH:24])[CH:23]=1.C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O>[NH2:17][C:18]1[CH:19]=[CH:20][C:21]([Cl:25])=[C:22]([CH:23]=1)[O:24][C:2]1[CH:3]=[CH:4][C:5]2[N:6]([CH:8]=[C:9]([NH:11][C:12]([CH:14]3[CH2:16][CH2:15]3)=[O:13])[N:10]=2)[N:7]=1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CCCC1=C(OCC2=CC=C(C(N=[N+]=[N-])C3=CC=CC(C4=NNN=N4)=C3)C=C2)C=CC(C(C)=O)=C1O.O", "output": "CCCC1=C(OCC2=CC=C(C(N)C3=CC=CC(C4=NN=NN4)=C3)C=C2)C=CC(C(C)=O)=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]([CH:4]([C:26]1[CH:31]=[CH:30][CH:29]=[C:28]([C:32]2[N:33]=[N:34][NH:35][N:36]=2)[CH:27]=1)[C:5]1[CH:25]=[CH:24][C:8]([CH2:9][O:10][C:11]2[CH:16]=[CH:15][C:14]([C:17](=[O:19])[CH3:18])=[C:13]([OH:20])[C:12]=2[CH2:21][CH2:22][CH3:23])=[CH:7][CH:6]=1)=[N+]=[N-].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.O>O1CCCC1>[NH2:1][CH:4]([C:26]1[CH:31]=[CH:30][CH:29]=[C:28]([C:32]2[NH:36][N:35]=[N:34][N:33]=2)[CH:27]=1)[C:5]1[CH:25]=[CH:24][C:8]([CH2:9][O:10][C:11]2[CH:16]=[CH:15][C:14]([C:17](=[O:19])[CH3:18])=[C:13]([OH:20])[C:12]=2[CH2:21][CH2:22][CH3:23])=[CH:7][CH:6]=1"]}
{"input": "CC(=O)OCC1CCCN2C(=C(C3=C(C4=CN(C)C5=CC=CC=C45)C(=O)OC3=O)C3=CC=CC=C32)C1.CC1=CC=CC(C)=N1.ClCCl.N.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F", "output": "CC(=O)O.CN1C=C(C2=C(C3=C4CC(CN)CCCN4C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:4][CH2:5][CH:6]1[CH2:36][CH2:35][CH2:34][N:9]2[C:10]3[C:15]([C:16]([C:17]4[C:18](=O)[O:19][C:20](=[O:32])[C:21]=4[C:22]4[C:30]5[C:25](=[CH:26][CH:27]=[CH:28][CH:29]=5)[N:24]([CH3:31])[CH:23]=4)=[C:8]2[CH2:7]1)=[CH:14][CH:13]=[CH:12][CH:11]=3)(=[O:3])[CH3:2].[N:37]1C(C)=CC=CC=1C.FC(F)(F)S(OS(C(F)(F)F)(=O)=O)(=O)=O.[NH3:60]>ClCCl>[C:1]([OH:4])(=[O:3])[CH3:2].[NH2:60][CH2:5][CH:6]1[CH2:36][CH2:35][CH2:34][N:9]2[C:10]3[C:15]([C:16]([C:17]4[C:18](=[O:19])[NH:37][C:20](=[O:32])[C:21]=4[C:22]4[C:30]5[C:25](=[CH:26][CH:27]=[CH:28][CH:29]=5)[N:24]([CH3:31])[CH:23]=4)=[C:8]2[CH2:7]1)=[CH:14][CH:13]=[CH:12][CH:11]=3"]}
{"input": "C1CCOC1.CCOC(=O)C1(C)CCN(C2=NC=C(C3=CN4C(C(N)C5=CC=CC=C5OC(F)F)=C(C)N=C4C=C3)C=N2)CC1.CO.[Na+].[OH-]", "output": "CC1=C(C(N)C2=CC=CC=C2OC(F)F)N2C=C(C3=CN=C(N4CCC(C)(C(=O)[O-])CC4)N=C3)C=CC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][CH:2]([C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][C:32]=1[O:37][CH:38]([F:40])[F:39])[C:3]1[N:7]2[CH:8]=[C:9]([C:12]3[CH:13]=[N:14][C:15]([N:18]4[CH2:23][CH2:22][C:21]([CH3:29])([C:24]([O:26]CC)=[O:25])[CH2:20][CH2:19]4)=[N:16][CH:17]=3)[CH:10]=[CH:11][C:6]2=[N:5][C:4]=1[CH3:30].[OH-].[Na+:42]>C1COCC1.CO>[NH2:1][CH:2]([C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][C:32]=1[O:37][CH:38]([F:39])[F:40])[C:3]1[N:7]2[CH:8]=[C:9]([C:12]3[CH:13]=[N:14][C:15]([N:18]4[CH2:19][CH2:20][C:21]([CH3:29])([C:24]([O-:26])=[O:25])[CH2:22][CH2:23]4)=[N:16][CH:17]=3)[CH:10]=[CH:11][C:6]2=[N:5][C:4]=1[CH3:30].[Na+:42]"]}
{"input": "CCOC1=CC(C2=CC=C(CC(=O)O)C(F)=C2)=CN=C1OCC1=CC=C(OC)C=C1.CO.[Pd]", "output": "CCOC1=CC(C2=CC=C(CC(=O)O)C(F)=C2)=CNC1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]1[CH:5]=[C:6]([C:20]2[CH:25]=[CH:24][C:23]([CH2:26][C:27]([OH:29])=[O:28])=[C:22]([F:30])[CH:21]=2)[CH:7]=[N:8][C:9]=1[O:10]CC1C=CC(OC)=CC=1)[CH3:2]>CO.[Pd]>[CH2:1]([O:3][C:4]1[C:9](=[O:10])[NH:8][CH:7]=[C:6]([C:20]2[CH:25]=[CH:24][C:23]([CH2:26][C:27]([OH:29])=[O:28])=[C:22]([F:30])[CH:21]=2)[CH:5]=1)[CH3:2]"]}
{"input": "C1=CC=NC=C1.CCCCCCCCCCCCC1=CN=C(C2=CC=C(O)C=C2)N=C1.CCCCCCCCCOC(=O)Cl.Cl.ClC(Cl)(Cl)Cl", "output": "CCCCCCCCCCCCC1=CN=C(C2=CC=C(OC(=O)OCCCCCCCCC)C=C2)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[N:13]=[CH:12][C:11]([CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH3:25])=[CH:10][N:9]=2)=[CH:4][CH:3]=1.Cl[C:27]([O:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH2:37][CH3:38])=[O:28].N1C=CC=CC=1.Cl>C(Cl)(Cl)(Cl)Cl>[CH2:30]([O:29][C:27]([O:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[N:9]=[CH:10][C:11]([CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH3:25])=[CH:12][N:13]=2)=[CH:6][CH:7]=1)=[O:28])[CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH2:37][CH3:38]"]}
{"input": "C1COCCO1.CC(C)[C@@H](CNC(=O)OCC1=CC=C([N+](=O)[O-])C=C1)NC(=O)OC(C)(C)C.Cl", "output": "CC(C)[C@H](N)CNC(=O)OCC1=CC=C([N+](=O)[O-])C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:27]=[CH:26][C:7]([CH2:8][O:9][C:10](=[O:25])[NH:11][CH2:12][C@@H:13]([NH:17]C(OC(C)(C)C)=O)[CH:14]([CH3:16])[CH3:15])=[CH:6][CH:5]=1)([O-:3])=[O:2].[ClH:28]>O1CCOCC1>[ClH:28].[N+:1]([C:4]1[CH:27]=[CH:26][C:7]([CH2:8][O:9][C:10](=[O:25])[NH:11][CH2:12][C@@H:13]([NH2:17])[CH:14]([CH3:15])[CH3:16])=[CH:6][CH:5]=1)([O-:3])=[O:2]"]}
{"input": "CCO.O=CC1=CC2=C(C=C1I)CCC2.[BH4-].[Na+]", "output": "OCC1=CC2=C(C=C1I)CCC2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[I:1][C:2]1[CH:10]=[C:9]2[C:5]([CH2:6][CH2:7][CH2:8]2)=[CH:4][C:3]=1[CH:11]=[O:12].[BH4-].[Na+]>CCO>[I:1][C:2]1[CH:10]=[C:9]2[C:5]([CH2:6][CH2:7][CH2:8]2)=[CH:4][C:3]=1[CH2:11][OH:12]"]}
{"input": "C1COCCO1.N[C@@H]1CCCC[C@H]1N.O=C(NCC1=CN(C2=CC=C(I)C=C2)C=N1)C1=CC=C(Cl)S1.O=C1NCCCN1.O=P([O-])([O-])[O-].[Cu]I.[K+]", "output": "O=C(NCC1=CN(C2=CC=C(N3CCCNC3=O)C=C2)C=N1)C1=CC=C(Cl)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[S:6][C:5]([C:7]([NH:9][CH2:10][C:11]2[N:12]=[CH:13][N:14]([C:16]3[CH:21]=[CH:20][C:19](I)=[CH:18][CH:17]=3)[CH:15]=2)=[O:8])=[CH:4][CH:3]=1.[NH:23]1[CH2:28][CH2:27][CH2:26][NH:25][C:24]1=[O:29].N[C@@H]1CCCC[C@H]1N.[O-]P([O-])([O-])=O.[K+].[K+].[K+]>O1CCOCC1.[Cu]I>[Cl:1][C:2]1[S:6][C:5]([C:7]([NH:9][CH2:10][C:11]2[N:12]=[CH:13][N:14]([C:16]3[CH:21]=[CH:20][C:19]([N:23]4[CH2:28][CH2:27][CH2:26][NH:25][C:24]4=[O:29])=[CH:18][CH:17]=3)[CH:15]=2)=[O:8])=[CH:4][CH:3]=1"]}
{"input": "Br[Mg]C1=CC=CC=C1.C1CCOC1.CN(C)P(=O)(N(C)C)N(C)C.O=C1C=CCOC2=CC=C(Br)C=C12", "output": "O=C1CC(C2=CC=CC=C2)COC2=CC=C(Br)C=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:13]=[CH:12][C:5]2[O:6][CH2:7][CH:8]=[CH:9][C:10](=[O:11])[C:4]=2[CH:3]=1.CN(P(N(C)C)(N(C)C)=O)C.[C:25]1([Mg]Br)[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1>C1COCC1>[Br:1][C:2]1[CH:13]=[CH:12][C:5]2[O:6][CH2:7][CH:8]([C:25]3[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=3)[CH2:9][C:10](=[O:11])[C:4]=2[CH:3]=1"]}
{"input": "CCOC(=O)C1CCCN2C(=C(C3=CC=CC=C3)C3=CC(OCC4=CC=CC=C4)=CC=C32)C1=O.CCOC(C)=O.CS(C)=O.O.[Cl-].[Na+]", "output": "O=C1CCCCN2C1=C(C1=CC=CC=C1)C1=CC(OCC3=CC=CC=C3)=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([CH:6]1[CH2:33][CH2:32][CH2:31][N:9]2[C:10]3[C:15]([C:16]([C:17]4[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=4)=[C:8]2[C:7]1=[O:34])=[CH:14][C:13]([O:23][CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1)=[CH:12][CH:11]=3)=O)C.[Cl-].[Na+]>CS(C)=O.O.C(OCC)(=O)C>[CH2:24]([O:23][C:13]1[CH:14]=[C:15]2[C:10](=[CH:11][CH:12]=1)[N:9]1[CH2:31][CH2:32][CH2:33][CH2:6][C:7](=[O:34])[C:8]1=[C:16]2[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)[C:25]1[CH:26]=[CH:27][CH:28]=[CH:29][CH:30]=1"]}
{"input": "CCO.CCOC(C)=O.CO.COC1=CC=C2C(=C1)C(CC(=O)NN)=C(C)N2CC1=CC=CC=N1.[Ni]", "output": "COC1=CC=C2C(=C1)C(CC(N)=O)=C(C)N2CC1=CC=CC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][CH:11]=1)[N:8]([CH2:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][N:14]=1)[C:7]([CH3:19])=[C:6]2[CH2:20][C:21]([NH:23]N)=[O:22].CCOC(C)=O.CO.CCOC(C)=O>[Ni].CCO>[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][CH:11]=1)[N:8]([CH2:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][N:14]=1)[C:7]([CH3:19])=[C:6]2[CH2:20][C:21]([NH2:23])=[O:22]"]}
{"input": "CC(C)[Si](OC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)(C(C)C)C(C)C.O=C(Cl)C1=CC=CC=C1", "output": "CC(C)[Si](OC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](OC(=O)C5=CC=CC=C5)CC[C@]4(C)[C@H]3CC[C@]12C)(C(C)C)C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1](Cl)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:10][C:11]1([CH3:45])[C@@H:41]([OH:42])[CH2:40][CH2:39][C@@:38]2([CH3:43])[C:12]1=[CH:13][CH2:14][C@@H:15]1[C@@H:37]2[CH2:36][CH2:35][C@@:34]2([CH3:44])[C@H:16]1[CH2:17][CH2:18][C@@H:19]2[C@@H:20]([CH2:22][O:23][Si:24]([CH:31]([CH3:33])[CH3:32])([CH:28]([CH3:30])[CH3:29])[CH:25]([CH3:27])[CH3:26])[CH3:21]>>[C:1]([O:42][C@H:41]1[CH2:40][CH2:39][C@@:38]2([CH3:43])[C:12](=[CH:13][CH2:14][C@@H:15]3[C@@H:37]2[CH2:36][CH2:35][C@@:34]2([CH3:44])[C@H:16]3[CH2:17][CH2:18][C@@H:19]2[C@@H:20]([CH2:22][O:23][Si:24]([CH:25]([CH3:26])[CH3:27])([CH:31]([CH3:33])[CH3:32])[CH:28]([CH3:30])[CH3:29])[CH3:21])[C:11]1([CH3:10])[CH3:45])(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "N#CC1=CC(C2=CC=C(Cl)C=C2)=CN=C1N.OCCO.[K+].[OH-]", "output": "NC1=NC=C(C2=CC=C(Cl)C=C2)C=C1C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1C(C#N)=[CH:6][C:5]([C:10]2[CH:15]=[CH:14][C:13]([Cl:16])=[CH:12][CH:11]=2)=[CH:4][N:3]=1.[OH-:17].[K+].[CH2:19]([OH:22])[CH2:20]O>>[NH2:1][C:2]1[C:20]([C:19]([OH:22])=[O:17])=[CH:6][C:5]([C:10]2[CH:15]=[CH:14][C:13]([Cl:16])=[CH:12][CH:11]=2)=[CH:4][N:3]=1"]}
{"input": "Br[Mg]C1=CC=CC=C1.C1CCOC1.CC1=CC(C)=C(C(C)(C)O)C(C)=C1.CC1=CC(C)=C([Mg]Br)C(C)=C1.COC1CCCC1", "output": "C=C(C)C1=C(C)C=C(C)C=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CC1C=C(C)C=C(C)C=1[Mg]Br.C1([Mg]Br)C=CC=CC=1.[C:20]1([CH3:32])[CH:25]=[C:24]([CH3:26])[CH:23]=[C:22]([CH3:27])[C:21]=1[C:28](O)([CH3:30])[CH3:29]>COC1CCCC1.C1COCC1>[CH3:30][C:28]([C:21]1[C:22]([CH3:27])=[CH:23][C:24]([CH3:26])=[CH:25][C:20]=1[CH3:32])=[CH2:29]"]}
{"input": "CC(=O)O.CCCN(CCC)C1CC2=CC3=C(C=C2C1)C(=O)N(C1=CC=CC=C1)C3=O.Cl.[Zn]", "output": "CCCN(CCC)C1CC2=CC3=C(C=C2C1)C(=O)N(C1=CC=CC=C1)C3", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:4]([CH2:25][CH2:26][CH3:27])[CH:5]1[CH2:24][C:8]2=[CH:9][C:10]3[C:11](=[O:23])[N:12]([C:17]4[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=4)[C:13](=O)[C:14]=3[CH:15]=[C:7]2[CH2:6]1)[CH2:2][CH3:3].Cl>CC(O)=O.[Zn]>[CH2:25]([N:4]([CH2:1][CH2:2][CH3:3])[CH:5]1[CH2:24][C:8]2=[CH:9][C:10]3[C:11](=[O:23])[N:12]([C:17]4[CH:18]=[CH:19][CH:20]=[CH:21][CH:22]=4)[CH2:13][C:14]=3[CH:15]=[C:7]2[CH2:6]1)[CH2:26][CH3:27]"]}
{"input": "CN(C)C=O.NC(=O)CCSC1C2=CC=CC=C2COC2=CC=C(OCC3=CC=C4C=CC(Cl)=CC4=N3)C=C21.O=P(Cl)(Cl)Cl.[Na+].[OH-]", "output": "N#CCCSC1C2=CC=CC=C2COC2=CC=C(OCC3=CC=C4C=CC(Cl)=CC4=N3)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["P(Cl)(Cl)(Cl)=O.[C:6]([CH2:9][CH2:10][S:11][CH:12]1[C:18]2[CH:19]=[CH:20][CH:21]=[CH:22][C:17]=2[CH2:16][O:15][C:14]2[CH:23]=[CH:24][C:25]([O:27][CH2:28][C:29]3[CH:38]=[CH:37][C:36]4[C:31](=[CH:32][C:33]([Cl:39])=[CH:34][CH:35]=4)[N:30]=3)=[CH:26][C:13]1=2)(=O)[NH2:7].[OH-].[Na+]>CN(C)C=O>[Cl:39][C:33]1[CH:32]=[C:31]2[C:36]([CH:37]=[CH:38][C:29]([CH2:28][O:27][C:25]3[CH:24]=[CH:23][C:14]4[O:15][CH2:16][C:17]5[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=5[CH:12]([S:11][CH2:10][CH2:9][C:6]#[N:7])[C:13]=4[CH:26]=3)=[N:30]2)=[CH:35][CH:34]=1"]}
{"input": "Cl.Cl[Sn]Cl.NC1=CC(OCC2CC2(F)F)=C(Cl)C=C1F.O.O=N[O-].[Na+].[OH-]", "output": "NNC1=CC(OCC2CC2(F)F)=C(Cl)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:8]([O:9][CH2:10][CH:11]2[CH2:13][C:12]2([F:15])[F:14])=[CH:7][C:5]([NH2:6])=[C:4]([F:16])[CH:3]=1.[N:17]([O-])=O.[Na+].O.O.[Sn](Cl)Cl.[OH-].[Na+]>O.Cl>[Cl:1][C:2]1[C:8]([O:9][CH2:10][CH:11]2[CH2:13][C:12]2([F:14])[F:15])=[CH:7][C:5]([NH:6][NH2:17])=[C:4]([F:16])[CH:3]=1"]}
{"input": "CC1=CC2=C(C=C1C)C(=O)C(=CN(C)C)CC(=O)N2.COC1=CC=C(CC(=N)N)C=C1.Cl", "output": "COC1=CC=C(CC2=NC=C3CC(=O)NC4=CC(C)=C(C)C=C4C3=N2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CN([CH:4]=[C:5]1[C:11](=O)[C:10]2[CH:13]=[C:14]([CH3:18])[C:15]([CH3:17])=[CH:16][C:9]=2[NH:8][C:7](=[O:19])[CH2:6]1)C.Cl.[CH3:21][O:22][C:23]1[CH:28]=[CH:27][C:26]([CH2:29][C:30]([NH2:32])=[NH:31])=[CH:25][CH:24]=1>>[CH3:21][O:22][C:23]1[CH:24]=[CH:25][C:26]([CH2:29][C:30]2[N:32]=[CH:4][C:5]3[CH2:6][C:7](=[O:19])[NH:8][C:9]4[CH:16]=[C:15]([CH3:17])[C:14]([CH3:18])=[CH:13][C:10]=4[C:11]=3[N:31]=2)=[CH:27][CH:28]=1"]}
{"input": "CCO.CN1C(=O)N(CCCOC2CCCCO2)C(=O)C2=C1N=C(OC1=CC=CC(OC(F)(F)F)=C1)N2COCC[Si](C)(C)C.Cl", "output": "CN1C(=O)N(CCCO)C(=O)C2=C1N=C(OC1=CC=CC(OC(F)(F)F)=C1)N2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[C:10]2[N:9]=[C:8]([O:11][C:12]3[CH:17]=[CH:16][CH:15]=[C:14]([O:18][C:19]([F:22])([F:21])[F:20])[CH:13]=3)[N:7](COCC[Si](C)(C)C)[C:6]=2[C:5](=[O:31])[N:4]([CH2:32][CH2:33][CH2:34][O:35]C2CCCCO2)[C:3]1=[O:42].Cl>C(O)C>[OH:35][CH2:34][CH2:33][CH2:32][N:4]1[C:5](=[O:31])[C:6]2[NH:7][C:8]([O:11][C:12]3[CH:17]=[CH:16][CH:15]=[C:14]([O:18][C:19]([F:21])([F:22])[F:20])[CH:13]=3)=[N:9][C:10]=2[N:2]([CH3:1])[C:3]1=[O:42]"]}
{"input": "C=CC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C.CCCCCC.CCO.CCOC(C)=O.CO.ClCCl.O.[BH4-].[Ce+3].[Cl-].[Na+]", "output": "C=C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([NH:8][C@@H:9]([CH2:14][C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)[C:10](=[O:13])[CH:11]=[CH2:12])=[O:7])([CH3:4])([CH3:3])[CH3:2].CO.O.O.O.O.O.O.O.[Cl-].[Ce+3].[Cl-].[Cl-].[BH4-].[Na+]>ClCCl.C(O)C.C(OCC)(=O)C.CCCCCC>[C:1]([O:5][C:6]([NH:8][C@@H:9]([CH2:14][C:15]1[CH:16]=[CH:17][CH:18]=[CH:19][CH:20]=1)[C@H:10]([OH:13])[CH:11]=[CH2:12])=[O:7])([CH3:2])([CH3:3])[CH3:4]"]}
{"input": "CCOC(=O)C(=O)Cl.Cl.ClCCl.NCC(=O)C1=CC=CC(Cl)=C1.O", "output": "CCOC(=O)C(=O)NCC(=O)C1=CC=CC(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[NH2:2][CH2:3][C:4]([C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([Cl:12])[CH:7]=1)=[O:5].Cl[C:14](=[O:20])[C:15]([O:17][CH2:18][CH3:19])=[O:16].O>C(Cl)Cl>[Cl:12][C:8]1[CH:7]=[C:6]([C:4](=[O:5])[CH2:3][NH:2][C:14](=[O:20])[C:15]([O:17][CH2:18][CH3:19])=[O:16])[CH:11]=[CH:10][CH:9]=1"]}
{"input": "CC1=CC(NC(=O)OC(C)(C)C)=C(NC(=O)CC(=O)C2=CC=CC(N3N=NC=C3COC3CCCCO3)=C2)C=C1C(F)(F)F.ClCCl.O=C(O)C(F)(F)F", "output": "CC1=CC2=C(C=C1C(F)(F)F)NC(=O)CC(C1=CC=CC(N3N=NC=C3CO)=C1)=N2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(=O)[NH:7][C:8]1[CH:13]=[C:12]([CH3:14])[C:11]([C:15]([F:18])([F:17])[F:16])=[CH:10][C:9]=1[NH:19][C:20](=[O:43])[CH2:21][C:22](=O)[C:23]1[CH:28]=[CH:27][CH:26]=[C:25]([N:29]2[C:33]([CH2:34][O:35]C3CCCCO3)=[CH:32][N:31]=[N:30]2)[CH:24]=1)(C)(C)C.C(O)(C(F)(F)F)=O>C(Cl)Cl>[OH:35][CH2:34][C:33]1[N:29]([C:25]2[CH:24]=[C:23]([C:22]3[CH2:21][C:20](=[O:43])[NH:19][C:9]4[CH:10]=[C:11]([C:15]([F:16])([F:18])[F:17])[C:12]([CH3:14])=[CH:13][C:8]=4[N:7]=3)[CH:28]=[CH:27][CH:26]=2)[N:30]=[N:31][CH:32]=1"]}
{"input": "CCN(CC)CC.CO.ClC1=CC(Cl)=NC=N1.ClCCl.NCC1=CC=CC=C1", "output": "ClC1=CC(NCC2=CC=CC=C2)=NC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH2:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Cl:9][C:10]1[CH:15]=[C:14](Cl)[N:13]=[CH:12][N:11]=1.C(N(CC)CC)C.CO>C(Cl)Cl>[CH2:1]([NH:8][C:14]1[CH:15]=[C:10]([Cl:9])[N:11]=[CH:12][N:13]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "C=O.O=C(O)C1=CN(CCF)C2=NC(N3CCNCC3)=C(F)C=C2C1=O.O=CO", "output": "CN1CCN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O)=CN3CCF)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]2[C:9](=[N:10][C:11]=1[N:12]1[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]1)[N:8]([CH2:18][CH2:19][F:20])[CH:7]=[C:6]([C:21]([OH:23])=[O:22])[C:5]2=[O:24].[CH2:25]=O>C(O)=O>[F:1][C:2]1[CH:3]=[C:4]2[C:9](=[N:10][C:11]=1[N:12]1[CH2:17][CH2:16][N:15]([CH3:25])[CH2:14][CH2:13]1)[N:8]([CH2:18][CH2:19][F:20])[CH:7]=[C:6]([C:21]([OH:23])=[O:22])[C:5]2=[O:24]"]}
{"input": "C1=CC=NC=C1.C=C(CC(C)(C)C)NC(C)C1=CC=C(N)C(I)=C1.ClCCl.O=S(=O)(Cl)CCCl", "output": "C=CS(=O)(=O)NC1=CC=C(C(C)NC(=C)CC(C)(C)C)C=C1I", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]([CH3:18])([CH3:17])[CH2:3][C:4]([NH:6][CH:7]([C:9]1[CH:14]=[CH:13][C:12]([NH2:15])=[C:11]([I:16])[CH:10]=1)[CH3:8])=[CH2:5].Cl[CH2:20][CH2:21][S:22](Cl)(=[O:24])=[O:23].N1C=CC=CC=1>C(Cl)Cl>[CH3:18][C:2]([CH3:17])([CH3:1])[CH2:3][C:4]([NH:6][CH:7]([C:9]1[CH:14]=[CH:13][C:12]([NH:15][S:22]([CH:21]=[CH2:20])(=[O:24])=[O:23])=[C:11]([I:16])[CH:10]=1)[CH3:8])=[CH2:5]"]}
{"input": "COC(=O)C1=C(CC2=CC=C(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C=C2)C(=O)C2=CC=C(Cl)C=C2N1C1=CC=CC=C1.ClCCl.O=C(O)C(F)(F)F", "output": "COC(=O)C1=C(CC2=CC=C(S(=O)(=O)N3CCNCC3)C=C2)C(=O)C2=CC=C(Cl)C=C2N1C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([OH:7])([C:3]([F:6])([F:5])[F:4])=[O:2].[CH3:8][O:9][C:10]([C:12]1[N:13]([C:47]2[CH:52]=[CH:51][CH:50]=[CH:49][CH:48]=2)[C:14]2[C:19]([C:20](=[O:45])[C:21]=1[CH2:22][C:23]1[CH:28]=[CH:27][C:26]([S:29]([N:32]3[CH2:37][CH2:36][N:35](C(OC(C)(C)C)=O)[CH2:34][CH2:33]3)(=[O:31])=[O:30])=[CH:25][CH:24]=1)=[CH:18][CH:17]=[C:16]([Cl:46])[CH:15]=2)=[O:11]>C(Cl)Cl>[F:4][C:3]([F:6])([F:5])[C:1]([OH:7])=[O:2].[CH3:8][O:9][C:10]([C:12]1[N:13]([C:47]2[CH:52]=[CH:51][CH:50]=[CH:49][CH:48]=2)[C:14]2[C:19]([C:20](=[O:45])[C:21]=1[CH2:22][C:23]1[CH:24]=[CH:25][C:26]([S:29]([N:32]3[CH2:37][CH2:36][NH:35][CH2:34][CH2:33]3)(=[O:31])=[O:30])=[CH:27][CH:28]=1)=[CH:18][CH:17]=[C:16]([Cl:46])[CH:15]=2)=[O:11]"]}
{"input": "CO.NCC1=CC=C2OCCOC2=C1.O=C1OC=CC2=C([N+](=O)[O-])C=CC=C12", "output": "O=C1C2=CC=CC([N+](=O)[O-])=C2C=CN1CC1=CC=C2OCCOC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:13]=[CH:12][CH:11]=[C:10]2[C:5]=1[CH:6]=[CH:7]O[C:9]2=[O:14])([O-:3])=[O:2].[O:15]1[C:20]2[CH:21]=[CH:22][C:23]([CH2:25][NH2:26])=[CH:24][C:19]=2[O:18][CH2:17][CH2:16]1.CO>>[O:15]1[C:20]2[CH:21]=[CH:22][C:23]([CH2:25][N:26]3[CH:7]=[CH:6][C:5]4[C:10](=[CH:11][CH:12]=[CH:13][C:4]=4[N+:1]([O-:3])=[O:2])[C:9]3=[O:14])=[CH:24][C:19]=2[O:18][CH2:17][CH2:16]1"]}
{"input": "C1CCOC1.CC(C)(C)OC(=O)NCCCCCCO.O.O=S(=O)([O-])[O-].[Al+3].[H-].[Li+].[Mg+2].[Na+].[OH-]", "output": "CNCCCCCCO", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][NH:8][C:9](=O)OC(C)(C)C.[H-].[H-].[H-].[H-].[Li+].[Al+3].[OH-].[Na+].[O-]S([O-])(=O)=O.[Mg+2]>C1COCC1.O>[CH3:9][NH:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][OH:1]"]}
{"input": "CCOC(=O)C1=CC=C(C#CC2=CC=C3C(=C2)C(SCC2=CC=CC=C2)=CCC3(C)C)C=C1.CCSC1=CCC(C)(C)C2=CC=C(C#CC3=CC=C(C(=O)O)C=C3)C=C12", "output": "CC1(C)CC=C(SCC2=CC=CC=C2)C2=CC(C#CC3=CC=C(C(=O)O)C=C3)=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CC1(C)C2C=CC(C#CC3C=CC(C(O)=O)=CC=3)=CC=2C(SCC)=CC1.[CH3:27][C:28]1([CH3:59])[C:37]2[CH:36]=[CH:35][C:34]([C:38]#[C:39][C:40]3[CH:50]=[CH:49][C:43]([C:44]([O:46]CC)=[O:45])=[CH:42][CH:41]=3)=[CH:33][C:32]=2[C:31]([S:51][CH2:52][C:53]2[CH:58]=[CH:57][CH:56]=[CH:55][CH:54]=2)=[CH:30][CH2:29]1>>[CH3:27][C:28]1([CH3:59])[C:37]2[CH:36]=[CH:35][C:34]([C:38]#[C:39][C:40]3[CH:50]=[CH:49][C:43]([C:44]([OH:46])=[O:45])=[CH:42][CH:41]=3)=[CH:33][C:32]=2[C:31]([S:51][CH2:52][C:53]2[CH:58]=[CH:57][CH:56]=[CH:55][CH:54]=2)=[CH:30][CH2:29]1"]}
{"input": "CC(C)C1=CC=CC(C(C)C)=C1N=C=O.CC1=CC=CC=C1.CCOC(=O)C1=CC=C(NC2(C(N)=O)CCCCC2)C=C1", "output": "CCOC(=O)C1=CC=C(N2C(=O)NC(=O)C23CCCCC3)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(C1C=CC=C(C(C)C)C=1N=[C:14]=[O:15])(C)C.[CH2:16]([O:18][C:19](=[O:36])[C:20]1[CH:25]=[CH:24][C:23]([NH:26][C:27]2([C:33](=[O:35])[NH2:34])[CH2:32][CH2:31][CH2:30][CH2:29][CH2:28]2)=[CH:22][CH:21]=1)[CH3:17]>C1(C)C=CC=CC=1>[CH2:16]([O:18][C:19](=[O:36])[C:20]1[CH:21]=[CH:22][C:23]([N:26]2[C:27]3([CH2:32][CH2:31][CH2:30][CH2:29][CH2:28]3)[C:33](=[O:35])[NH:34][C:14]2=[O:15])=[CH:24][CH:25]=1)[CH3:17]"]}
{"input": "C#CC1=CC=CC(N)=C1.CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(C)(C)OC(=O)NCC=O.CCOC(C)=O.ClCCl.O=C([O-])O.[Na+]", "output": "C#CC1=CC=CC(NCCNC(=O)OC(C)(C)C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH:4]=[C:5]([CH:7]=[CH:8][CH:9]=1)[NH2:6])#[CH:2].[C:10]([NH:17][CH2:18][CH:19]=O)([O:12][C:13]([CH3:16])([CH3:15])[CH3:14])=[O:11].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C(=O)([O-])O.[Na+]>C(OCC)(=O)C.C(Cl)Cl.C(O)(=O)C>[C:1]([C:3]1[CH:4]=[C:5]([NH:6][CH2:19][CH2:18][NH:17][C:10](=[O:11])[O:12][C:13]([CH3:16])([CH3:15])[CH3:14])[CH:7]=[CH:8][CH:9]=1)#[CH:2]"]}
{"input": "CCO.O.O=C(N=C(NOC1CCCCO1)NC1=C(Cl)C=CC=C1Cl)C1=CC=CC=C1.[Na+].[OH-]", "output": "NC(=NOC1CCCCO1)NC1=C(Cl)C=CC=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Cl:8])[C:3]=1[NH:9][C:10]([NH:20][O:21][CH:22]1[CH2:27][CH2:26][CH2:25][CH2:24][O:23]1)=[N:11]C(=O)C1C=CC=CC=1.[OH-].[Na+]>O.C(O)C>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Cl:8])[C:3]=1[NH:9][C:10]([NH2:11])=[N:20][O:21][CH:22]1[CH2:27][CH2:26][CH2:25][CH2:24][O:23]1"]}
{"input": "CC(C)OC1=CC=C(OC2=NC=C(C#N)S2)C=N1.CCN(CC)CC.CCO.Cl.NO.O", "output": "CC(C)OC1=CC=C(OC2=NC=C(C(N)=NO)S2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([O:4][C:5]1[N:10]=[CH:9][C:8]([O:11][C:12]2[S:13][C:14]([C:17]#[N:18])=[CH:15][N:16]=2)=[CH:7][CH:6]=1)([CH3:3])[CH3:2].C(N(CC)CC)C.Cl.[NH2:27][OH:28]>C(O)C.O>[OH:28][N:27]=[C:17]([C:14]1[S:13][C:12]([O:11][C:8]2[CH:9]=[N:10][C:5]([O:4][CH:1]([CH3:3])[CH3:2])=[CH:6][CH:7]=2)=[N:16][CH:15]=1)[NH2:18]"]}
{"input": "C1CCOC1.CC(C)(C)C[Mg]Cl.CC1=CC=C(C=O)C=C1.[Cl-].[NH4+]", "output": "CC1=CC=C(C(O)CC(C)(C)C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][CH:3]=1.[CH2:10]([Mg]Cl)[C:11]([CH3:14])([CH3:13])[CH3:12]>C1COCC1.[NH4+].[Cl-]>[CH3:10][C:11]([CH3:14])([CH3:13])[CH2:12][CH:6]([C:5]1[CH:8]=[CH:9][C:2]([CH3:1])=[CH:3][CH:4]=1)[OH:7]"]}
{"input": "CC(C)(C)OC(=O)NC(C(=O)N1CCC2C1C(C(=O)O)CN2C(=O)C1CC1)C1CCCCC1.CCN(C(C)C)C(C)C.ClCCCl.ClCCl.ON1N=NC2=CC=CC=C21", "output": "CC(C)(C)OC(=O)NC(C(=O)N1CCC2C1C(C(=O)NC1CCCC3=CC=CC=C31)CN2C(=O)C1CC1)C1CCCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([NH:8][CH:9]([CH:28]1[CH2:33][CH2:32][CH2:31][CH2:30][CH2:29]1)[C:10]([N:12]1[CH:19]2[CH:15]([N:16]([C:23]([CH:25]3[CH2:27][CH2:26]3)=[O:24])[CH2:17][CH:18]2[C:20]([OH:22])=O)[CH2:14][CH2:13]1)=[O:11])=[O:7])([CH3:4])([CH3:3])[CH3:2].[CH2:34](Cl)[CH2:35]Cl.[CH:38]1[CH:39]=[CH:40][C:41]2N(O)N=[N:44][C:42]=2[CH:43]=1.[CH3:48][CH2:49]N(C(C)C)C(C)C>C(Cl)Cl>[C:1]([O:5][C:6](=[O:7])[NH:8][CH:9]([CH:28]1[CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]1)[C:10]([N:12]1[CH2:13][CH2:14][CH:15]2[N:16]([C:23]([CH:25]3[CH2:27][CH2:26]3)=[O:24])[CH2:17][CH:18]([C:20](=[O:22])[NH:44][CH:42]3[C:41]4[C:40](=[CH:48][CH:49]=[CH:34][CH:35]=4)[CH2:39][CH2:38][CH2:43]3)[CH:19]12)=[O:11])([CH3:2])([CH3:4])[CH3:3]"]}
{"input": "CC1=CC=CC=C1.CCOC(C)=O.CN(C)C(=O)C1=CC=C(NC(=O)OCC(Cl)(Cl)Cl)C=C1.NC1=CC=C(Br)C(F)=C1F", "output": "CN(C)C(=O)C1=CC=C(NC(=O)NC2=CC=C(Br)C(F)=C2F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:8]=[CH:7][C:5]([NH2:6])=[C:4]([F:9])[C:3]=1[F:10].ClC(Cl)(Cl)C[O:14][C:15](=O)[NH:16][C:17]1[CH:22]=[CH:21][C:20]([C:23](=[O:27])[N:24]([CH3:26])[CH3:25])=[CH:19][CH:18]=1.C1(C)C=CC=CC=1>C(OCC)(=O)C>[Br:1][C:2]1[CH:8]=[CH:7][C:5]([NH:6][C:15](=[O:14])[NH:16][C:17]2[CH:22]=[CH:21][C:20]([C:23]([N:24]([CH3:26])[CH3:25])=[O:27])=[CH:19][CH:18]=2)=[C:4]([F:9])[C:3]=1[F:10]"]}
{"input": "C1=CSC(C2=NNC=C2)=C1.CN(C)C=O.O=C([O-])[O-].O=C1CCC(=O)N1I.O=S([O-])([O-])=S.[Na+]", "output": "IC1=CNN=C1C1=CC=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[S:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6]1[CH:10]=[CH:9][NH:8][N:7]=1.[I:11]N1C(=O)CCC1=O.S([O-])([O-])(=O)=S.[Na+].[Na+].C(=O)([O-])[O-].[Na+].[Na+]>CN(C)C=O>[I:11][C:10]1[C:6]([C:2]2[S:1][CH:5]=[CH:4][CH:3]=2)=[N:7][NH:8][CH:9]=1"]}
{"input": "BrP(Br)Br.ClCCl.O=C(NC1=NC=CC2=C1C=CN2C(=O)C1=C(Cl)C=C(CO)C=C1Cl)C1CC1", "output": "O=C(NC1=NC=CC2=C1C=CN2C(=O)C1=C(Cl)C=C(CBr)C=C1Cl)C1CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:24]=[C:23]([CH2:25]O)[CH:22]=[C:21]([Cl:27])[C:3]=1[C:4]([N:6]1[C:14]2[CH:13]=[CH:12][N:11]=[C:10]([NH:15][C:16]([CH:18]3[CH2:20][CH2:19]3)=[O:17])[C:9]=2[CH:8]=[CH:7]1)=[O:5].P(Br)(Br)[Br:29]>ClCCl>[Br:29][CH2:25][C:23]1[CH:24]=[C:2]([Cl:1])[C:3]([C:4]([N:6]2[C:14]3[CH:13]=[CH:12][N:11]=[C:10]([NH:15][C:16]([CH:18]4[CH2:20][CH2:19]4)=[O:17])[C:9]=3[CH:8]=[CH:7]2)=[O:5])=[C:21]([Cl:27])[CH:22]=1"]}
{"input": "CN(C)CCN.COC1=CC=C2C3=C(C(=O)C4=CC=CN=C43)C(Cl)=NC2=C1", "output": "COC1=CC=C2C3=C(C(=O)C4=CC=CN=C43)C(NCCN(C)C)=NC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:14]2[C:13](=[O:15])[C:12]3[CH:11]=[CH:10][CH:9]=[N:8][C:7]=3[C:6]=2[C:5]2[CH:16]=[CH:17][C:18]([O:20][CH3:21])=[CH:19][C:4]=2[N:3]=1.[CH3:22][N:23]([CH3:27])[CH2:24][CH2:25][NH2:26]>>[CH3:22][N:23]([CH3:27])[CH2:24][CH2:25][NH:26][C:2]1[C:14]2[C:13](=[O:15])[C:12]3[CH:11]=[CH:10][CH:9]=[N:8][C:7]=3[C:6]=2[C:5]2[CH:16]=[CH:17][C:18]([O:20][CH3:21])=[CH:19][C:4]=2[N:3]=1"]}
{"input": "C1CCOC1.CC(=O)O.CC(C)(C)ON=O.NC1=CC(F)=C(Cl)C=C1S(=O)(=O)NC1=CC=C(Cl)C2=CC=CN=C12", "output": "O=S1(=O)NC2=C(C=C(Cl)C3=CC=CN=C23)C2=CC(F)=C(Cl)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["N[C:2]1[CH:7]=[C:6]([F:8])[C:5]([Cl:9])=[CH:4][C:3]=1[S:10]([NH:13][C:14]1[CH:15]=[CH:16][C:17]([Cl:24])=[C:18]2[C:23]=1[N:22]=[CH:21][CH:20]=[CH:19]2)(=[O:12])=[O:11].N(OC(C)(C)C)=O.CC(O)=O>C1COCC1>[Cl:9][C:5]1[CH:4]=[C:3]2[C:2](=[CH:7][C:6]=1[F:8])[C:15]1[C:14](=[C:23]3[C:18](=[C:17]([Cl:24])[CH:16]=1)[CH:19]=[CH:20][CH:21]=[N:22]3)[NH:13][S:10]2(=[O:11])=[O:12]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)[C-]2C=CC=C2)C=C1.C1COCCO1.CC(C)(C)OC(=O)N1C=CC=C1B(O)O.CO.COC1=CC=C(NC2=NC=NC3=C2C=C(C2=CCN(C(=O)OC(C)(C)C)CC2)N3)C=C1I.ClCCl.Cl[Pd]Cl.O.O=C([O-])[O-].[Fe+2].[K+].[Na+].[OH-]", "output": "COC1=CC=C(NC2=NC=NC3=C2C=C(C2=CCN(C(=O)OC(C)(C)C)CC2)N3)C=C1C1=CC=CN1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["I[C:2]1[CH:3]=[C:4]([NH:10][C:11]2[C:12]3[CH:19]=[C:18]([C:20]4[CH2:21][CH2:22][N:23]([C:26]([O:28][C:29]([CH3:32])([CH3:31])[CH3:30])=[O:27])[CH2:24][CH:25]=4)[NH:17][C:13]=3[N:14]=[CH:15][N:16]=2)[CH:5]=[CH:6][C:7]=1[O:8][CH3:9].C([N:40]1[CH:44]=[CH:43][CH:42]=[C:41]1B(O)O)(OC(C)(C)C)=O.C(=O)([O-])[O-].[K+].[K+].C(Cl)Cl.[OH-].[Na+]>O1CCOCC1.O.CO.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2]>[CH3:9][O:8][C:7]1[CH:6]=[CH:5][C:4]([NH:10][C:11]2[C:12]3[CH:19]=[C:18]([C:20]4[CH2:21][CH2:22][N:23]([C:26]([O:28][C:29]([CH3:32])([CH3:31])[CH3:30])=[O:27])[CH2:24][CH:25]=4)[NH:17][C:13]=3[N:14]=[CH:15][N:16]=2)=[CH:3][C:2]=1[C:41]1[NH:40][CH:44]=[CH:43][CH:42]=1"]}
{"input": "C1COCCO1.CCOC(=O)C(CC(C)C)C1=CC(C2=CC=C(C(F)(F)F)C=C2)=CC(C2=CC=CC=N2)=C1.CO.Cl.O=[Pt]", "output": "CCOC(=O)C(CC(C)C)C1=CC(C2=CC=C(C(F)(F)F)C=C2)=CC(C2CCCCN2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4](=[O:32])[CH:5]([C:10]1[CH:11]=[C:12]([C:22]2[CH:27]=[CH:26][C:25]([C:28]([F:31])([F:30])[F:29])=[CH:24][CH:23]=2)[CH:13]=[C:14]([C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][N:17]=2)[CH:15]=1)[CH2:6][CH:7]([CH3:9])[CH3:8])[CH3:2].Cl.O1CCOCC1>CO.[Pt]=O>[CH2:1]([O:3][C:4](=[O:32])[CH:5]([C:10]1[CH:11]=[C:12]([C:22]2[CH:23]=[CH:24][C:25]([C:28]([F:29])([F:30])[F:31])=[CH:26][CH:27]=2)[CH:13]=[C:14]([CH:16]2[CH2:21][CH2:20][CH2:19][CH2:18][NH:17]2)[CH:15]=1)[CH2:6][CH:7]([CH3:9])[CH3:8])[CH3:2]"]}
{"input": "CC1=C(C=O)NC2=C1C(=O)N(CCN1CCOCC1)CC2.NC1=CC(F)=CC2=C1NC(=O)C2", "output": "CC1=C(C=C2C(=O)NC3=C(N)C=C(F)C=C23)NC2=C1C(=O)N(CCN1CCOCC1)CC2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[C:6]2[C:7](=[O:19])[N:8]([CH2:11][CH2:12][N:13]3[CH2:18][CH2:17][O:16][CH2:15][CH2:14]3)[CH2:9][CH2:10][C:5]=2[NH:4][C:3]=1[CH:20]=O.[F:22][C:23]1[CH:24]=[C:25]2[C:29](=[C:30]([NH2:32])[CH:31]=1)[NH:28][C:27](=[O:33])[CH2:26]2>>[NH2:32][C:30]1[CH:31]=[C:23]([F:22])[CH:24]=[C:25]2[C:29]=1[NH:28][C:27](=[O:33])[C:26]2=[CH:20][C:3]1[NH:4][C:5]2[CH2:10][CH2:9][N:8]([CH2:11][CH2:12][N:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[C:7](=[O:19])[C:6]=2[C:2]=1[CH3:1]"]}
{"input": "CC1=C(C2=CN(C3=CC=C([N+](=O)[O-])C=C3)C(CCl)=N2)C(C2=CC=CC=C2)=NO1.OCC1=CC=CC(F)=C1", "output": "CC1=C(C2=CN(C3=CC=C([N+](=O)[O-])C=C3)C(COCC3=CC=CC(F)=C3)=N2)C(C2=CC=CC=C2)=NO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[CH2:2][C:3]1[N:4]([C:20]2[CH:25]=[CH:24][C:23]([N+:26]([O-:28])=[O:27])=[CH:22][CH:21]=2)[CH:5]=[C:6]([C:8]2[C:9]([C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=3)=[N:10][O:11][C:12]=2[CH3:13])[N:7]=1.[F:29][C:30]1[CH:31]=[C:32]([CH:35]=[CH:36][CH:37]=1)[CH2:33][OH:34]>>[F:29][C:30]1[CH:31]=[C:32]([CH:35]=[CH:36][CH:37]=1)[CH2:33][O:34][CH2:2][C:3]1[N:4]([C:20]2[CH:25]=[CH:24][C:23]([N+:26]([O-:28])=[O:27])=[CH:22][CH:21]=2)[CH:5]=[C:6]([C:8]2[C:9]([C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=3)=[N:10][O:11][C:12]=2[CH3:13])[N:7]=1"]}
{"input": "CC(=O)O.COC1=CC=CC=C1OC1=C(Cl)N=C(C2=CC=CC=[N+]2[O-])N=C1NS(=O)(=O)C1=CC=C(C(C)(C)C)C=C1.OCCO", "output": "COC1=CC=CC=C1OC1=C(OCCO)N=C(C2=CC=CC=[N+]2[O-])N=C1NS(=O)(=O)C1=CC=C(C(C)(C)C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[CH:10]=[CH:9][C:8]([S:11]([NH:14][C:15]2[C:20]([O:21][C:22]3[CH:27]=[CH:26][CH:25]=[CH:24][C:23]=3[O:28][CH3:29])=[C:19](Cl)[N:18]=[C:17]([C:31]3[CH:36]=[CH:35][CH:34]=[CH:33][N+:32]=3[O-:37])[N:16]=2)(=[O:13])=[O:12])=[CH:7][CH:6]=1)([CH3:4])([CH3:3])[CH3:2].C(O)(=O)C.[CH2:42]([OH:45])[CH2:43][OH:44]>>[C:1]([C:5]1[CH:10]=[CH:9][C:8]([S:11]([NH:14][C:15]2[C:20]([O:21][C:22]3[CH:27]=[CH:26][CH:25]=[CH:24][C:23]=3[O:28][CH3:29])=[C:19]([O:44][CH2:43][CH2:42][OH:45])[N:18]=[C:17]([C:31]3[CH:36]=[CH:35][CH:34]=[CH:33][N+:32]=3[O-:37])[N:16]=2)(=[O:13])=[O:12])=[CH:7][CH:6]=1)([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "CC1=CC=C(C#N)N1C.CC1=CC=CC=C1.CCN(CC)CC.COC(=O)C1=CC=CC=C1S", "output": "CC1=CC=C(C2=NC(=O)C3=CC=CC=C3S2)N1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:10]C)(=O)[C:2]1[C:3](=[CH:5][CH:6]=[CH:7][CH:8]=1)[SH:4].[CH3:12][N:13]1[C:17]([CH3:18])=[CH:16][CH:15]=[C:14]1[C:19]#[N:20].C(N(CC)CC)C>C1(C)C=CC=CC=1>[CH3:12][N:13]1[C:17]([CH3:18])=[CH:16][CH:15]=[C:14]1[C:19]1[S:4][C:3]2[CH:5]=[CH:6][CH:7]=[CH:8][C:2]=2[C:1](=[O:10])[N:20]=1"]}
{"input": "C(=NC1CCCCC1)=NC1CCCCC1.CCCCCC.CCOC(C)=O.CN(C)C1=CC=NC=C1.COC(=O)[C@H](C)N.ClCCl.O.O=C(O)CC1=CC=CC(C2=CC=C(OC3=CC=C(F)C=C3)C=C2)=N1", "output": "COC(=O)C(C)(NC(C)=O)C1=CC=CC(C2=CC=C(OC3=CC=C(F)C=C3)C=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:24]=[CH:23][C:5]([O:6][C:7]2[CH:12]=[CH:11][C:10]([C:13]3[N:18]=[C:17](CC(O)=O)[CH:16]=[CH:15][CH:14]=3)=[CH:9][CH:8]=2)=[CH:4][CH:3]=1.[NH2:25][C@H:26]([C:28]([O:30][CH3:31])=[O:29])[CH3:27].C1CCC(N=C=N[CH:41]2[CH2:46]CCCC2)CC1.[OH2:47]>C(Cl)Cl.CN(C1C=CN=CC=1)C.CCCCCC.CCOC(C)=O>[CH3:31][O:30][C:28](=[O:29])[C:26]([NH:25][C:46](=[O:47])[CH3:41])([C:17]1[CH:16]=[CH:15][CH:14]=[C:13]([C:10]2[CH:9]=[CH:8][C:7]([O:6][C:5]3[CH:23]=[CH:24][C:2]([F:1])=[CH:3][CH:4]=3)=[CH:12][CH:11]=2)[N:18]=1)[CH3:27]"]}
{"input": "CC(C)(C)[Si](C)(C)OCCBr.CN(C)C=O.O=C(C1=CC2=CC(C(=O)N3CCC[C@H]3CN3CCCC3)=CC=C2N1)N1CCC(F)(F)CC1.[H-].[Na+]", "output": "CC(C)(C)[Si](C)(C)OCCN1C(C(=O)N2CCC(F)(F)CC2)=CC2=CC(C(=O)N3CCC[C@H]3CN3CCCC3)=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1([F:32])[CH2:7][CH2:6][N:5]([C:8]([C:10]2[NH:11][C:12]3[C:17]([CH:18]=2)=[CH:16][C:15]([C:19]([N:21]2[CH2:25][CH2:24][CH2:23][C@H:22]2[CH2:26][N:27]2[CH2:31][CH2:30][CH2:29][CH2:28]2)=[O:20])=[CH:14][CH:13]=3)=[O:9])[CH2:4][CH2:3]1.[H-].[Na+].Br[CH2:36][CH2:37][O:38][Si:39]([C:42]([CH3:45])([CH3:44])[CH3:43])([CH3:41])[CH3:40]>CN(C)C=O>[C:42]([Si:39]([CH3:41])([CH3:40])[O:38][CH2:37][CH2:36][N:11]1[C:12]2[C:17](=[CH:16][C:15]([C:19]([N:21]3[CH2:25][CH2:24][CH2:23][C@H:22]3[CH2:26][N:27]3[CH2:31][CH2:30][CH2:29][CH2:28]3)=[O:20])=[CH:14][CH:13]=2)[CH:18]=[C:10]1[C:8]([N:5]1[CH2:6][CH2:7][C:2]([F:1])([F:32])[CH2:3][CH2:4]1)=[O:9])([CH3:45])([CH3:44])[CH3:43]"]}
{"input": "CCCNC1=CC=C([N+](=O)[O-])C=C1C1=NC2=CC(C3=CC=C(Cl)C(C)=C3)=CC=C2O1.[Zn]", "output": "CCCNC1=CC=C(N)C=C1C1=NC2=CC(C3=CC=C(Cl)C(C)=C3)=CC=C2O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:5]=[C:6]([C:14]2[O:15][C:16]3[CH:22]=[CH:21][C:20]([C:23]4[CH:28]=[CH:27][C:26]([Cl:29])=[C:25]([CH3:30])[CH:24]=4)=[CH:19][C:17]=3[N:18]=2)[C:7]([NH:10][CH2:11][CH2:12][CH3:13])=[CH:8][CH:9]=1)([O-])=O>[Zn]>[NH2:1][C:4]1[CH:5]=[C:6]([C:14]2[O:15][C:16]3[CH:22]=[CH:21][C:20]([C:23]4[CH:28]=[CH:27][C:26]([Cl:29])=[C:25]([CH3:30])[CH:24]=4)=[CH:19][C:17]=3[N:18]=2)[C:7]([NH:10][CH2:11][CH2:12][CH3:13])=[CH:8][CH:9]=1"]}
{"input": "CC(C)(C)OC(=O)N1CC(CO)C(NC(=S)NC(=O)C2=CC=CC=C2)(C2=CN=CC=N2)C1.CC(C)=C(Cl)N(C)C.ClCCl.O=C([O-])[O-].[Na+]", "output": "CC(C)(C)OC(=O)N1CC2CSC(NC(=O)C3=CC=CC=C3)=NC2(C2=CN=CC=N2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["ClC(N(C)C)=C(C)C.[C:9]([NH:17][C:18]([NH:20][C:21]1([C:35]2[CH:40]=[N:39][CH:38]=[CH:37][N:36]=2)[CH:25]([CH2:26]O)[CH2:24][N:23]([C:28]([O:30][C:31]([CH3:34])([CH3:33])[CH3:32])=[O:29])[CH2:22]1)=[S:19])(=[O:16])[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1.C(=O)([O-])[O-].[Na+].[Na+]>ClCCl>[C:9]([NH:17][C:18]1[S:19][CH2:26][CH:25]2[CH2:24][N:23]([C:28]([O:30][C:31]([CH3:34])([CH3:33])[CH3:32])=[O:29])[CH2:22][C:21]2([C:35]2[CH:40]=[N:39][CH:38]=[CH:37][N:36]=2)[N:20]=1)(=[O:16])[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1"]}
{"input": "C(=NC1CCCCC1)=NC1CCCCC1.C1CCOC1.CC1=CC=CN=C1OC1=CC=C(N=C=S)C=C1.NC1=CC=CC=C1O", "output": "CC1=CC=CN=C1OC1=CC=C(NC2=NC3=CC=CC=C3O2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]([C:4]1[CH:17]=[CH:16][C:7]([O:8][C:9]2[C:14]([CH3:15])=[CH:13][CH:12]=[CH:11][N:10]=2)=[CH:6][CH:5]=1)=[C:2]=S.[NH2:18][C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=1[OH:25].C1(N=C=NC2CCCCC2)CCCCC1>C1COCC1>[CH3:15][C:14]1[C:9]([O:8][C:7]2[CH:16]=[CH:17][C:4]([NH:1][C:2]3[O:25][C:20]4[CH:21]=[CH:22][CH:23]=[CH:24][C:19]=4[N:18]=3)=[CH:5][CH:6]=2)=[N:10][CH:11]=[CH:12][CH:13]=1"]}
{"input": "CCCCCC.CCCN[C@@H]1CCC2=CC=CC(OC)=C2C1.CCOC(C)=O.O=C(Cl)CC1=CC=CS1", "output": "CCCN(C(=O)CC1=CC=CS1)[C@@H]1CCC2=CC=CC(OC)=C2C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[CH:5][CH:6]=[C:7]2[C:12]=1[CH2:11][C@H:10]([NH:13][CH2:14][CH2:15][CH3:16])[CH2:9][CH2:8]2.[S:17]1[CH:21]=[CH:20][CH:19]=[C:18]1[CH2:22][C:23](Cl)=[O:24]>CCCCCC.C(OCC)(=O)C>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][CH:6]=[C:7]2[C:12]=1[CH2:11][C@H:10]([N:13]([CH2:14][CH2:15][CH3:16])[C:23](=[O:24])[CH2:22][C:18]1[S:17][CH:21]=[CH:20][CH:19]=1)[CH2:9][CH2:8]2"]}
{"input": "CCCCCC.CCCN[C@H]1CCC2=CC=CC(OC)=C2C1.CCOC(C)=O.O=C(Cl)CC1=CC=CS1", "output": "CCCN(C(=O)CC1=CC=CS1)[C@H]1CCC2=CC=CC(OC)=C2C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[CH:5][CH:6]=[C:7]2[C:12]=1[CH2:11][C@@H:10]([NH:13][CH2:14][CH2:15][CH3:16])[CH2:9][CH2:8]2.[S:17]1[CH:21]=[CH:20][CH:19]=[C:18]1[CH2:22][C:23](Cl)=[O:24]>CCCCCC.C(OCC)(=O)C>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][CH:6]=[C:7]2[C:12]=1[CH2:11][C@@H:10]([N:13]([CH2:14][CH2:15][CH3:16])[C:23](=[O:24])[CH2:22][C:18]1[S:17][CH:21]=[CH:20][CH:19]=1)[CH2:9][CH2:8]2"]}
{"input": "C1COCCO1.C=O.CC(=O)O.CNCC1CCOC(C2=CC=CC=C2)O1.O=C1NC=NC2=C1NC=C2", "output": "CN(CC1=CNC2=C1N=CNC2=O)CC1CCOC(C2=CC=CC=C2)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][NH:2][CH2:3][CH:4]1[CH2:9][CH2:8][O:7][CH:6]([C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)[O:5]1.[CH:16]1[C:20]2[N:21]=[CH:22][NH:23][C:24](=[O:25])[C:19]=2[NH:18][CH:17]=1.[C:26](O)(=O)C.C=O>O1CCOCC1>[CH3:1][N:2]([CH2:26][C:16]1[C:20]2[N:21]=[CH:22][NH:23][C:24](=[O:25])[C:19]=2[NH:18][CH:17]=1)[CH2:3][CH:4]1[CH2:9][CH2:8][O:7][CH:6]([C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)[O:5]1"]}
{"input": "C.CCOC(=O)C=CC1=CC=CC=C1NC(=O)C1=CC=C(OCCCOC2=CC=CC=C2)C=C1.CCOC(C)=O.CO.[Pd]", "output": "CCOC(=O)CCC1=CC=CC=C1NC(=O)C1=CC=C(OCCCOC2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]([CH2:8][CH2:9][CH2:10][O:11][C:12]1[CH:33]=[CH:32][C:15]([C:16]([NH:18][C:19]2[CH:31]=[CH:30][CH:29]=[CH:28][C:20]=2[CH:21]=[CH:22][C:23]([O:25][CH2:26][CH3:27])=[O:24])=[O:17])=[CH:14][CH:13]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1>CO.C(OCC)(=O)C.[C].[Pd]>[O:1]([CH2:8][CH2:9][CH2:10][O:11][C:12]1[CH:33]=[CH:32][C:15]([C:16]([NH:18][C:19]2[CH:31]=[CH:30][CH:29]=[CH:28][C:20]=2[CH2:21][CH2:22][C:23]([O:25][CH2:26][CH3:27])=[O:24])=[O:17])=[CH:14][CH:13]=1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "CCC1=CC(Cl)=C(S(C)(=O)=O)C=C1C(=O)OC.CO.[Na+].[OH-]", "output": "CCC1=CC(Cl)=C(S(C)(=O)=O)C=C1C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:3]1[CH:12]=[C:11]([Cl:13])[C:10]([S:14]([CH3:17])(=[O:16])=[O:15])=[CH:9][C:4]=1[C:5]([O:7]C)=[O:6])[CH3:2]>CO.[OH-].[Na+]>[CH2:1]([C:3]1[CH:12]=[C:11]([Cl:13])[C:10]([S:14]([CH3:17])(=[O:16])=[O:15])=[CH:9][C:4]=1[C:5]([OH:7])=[O:6])[CH3:2]"]}
{"input": "CSC1=NC2=CC=C(CN3C=NC4=CC(OCC5=CC=CC=C5)=CC=C43)C=C2S1.ClCCl.O=C(OO)C1=CC=CC(Cl)=C1", "output": "CS(=O)C1=NC2=CC=C(CN3C=NC4=CC(OCC5=CC=CC=C5)=CC=C43)C=C2S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9]1[CH:29]=[CH:28][C:12]2[N:13]([CH2:16][C:17]3[CH:27]=[CH:26][C:20]4[N:21]=[C:22]([S:24][CH3:25])[S:23][C:19]=4[CH:18]=3)[CH:14]=[N:15][C:11]=2[CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.ClC1C=CC=C(C(OO)=[O:38])C=1>C(Cl)Cl>[CH2:1]([O:8][C:9]1[CH:29]=[CH:28][C:12]2[N:13]([CH2:16][C:17]3[CH:27]=[CH:26][C:20]4[N:21]=[C:22]([S:24]([CH3:25])=[O:38])[S:23][C:19]=4[CH:18]=3)[CH:14]=[N:15][C:11]=2[CH:10]=1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "CC(=O)O.O=[Pd].OCCCCN(CCCCCCCCN(CCCCO)CC1=CC=CC=C1)CC1=CC=CC=C1.[H][H]", "output": "OCCCCNCCCCCCCCNCCCCO", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][N:6](CC1C=CC=CC=1)[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][N:15](CC1C=CC=CC=1)[CH2:16][CH2:17][CH2:18][CH2:19][OH:20].[H][H]>[Pd]=O.CC(O)=O>[OH:20][CH2:19][CH2:18][CH2:17][CH2:16][NH:15][CH2:14][CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][NH:6][CH2:5][CH2:4][CH2:3][CH2:2][OH:1]"]}
{"input": "Br.CC(C)(C#N)N=NC(C)(C)C#N.CC1=CC=CC(Cl)=C1Br.ClC1=CC=CC=C1.O=S(=O)(O)O.OO", "output": "ClC1=CC=CC(CBr)=C1Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[C:7]([Cl:8])=[CH:6][CH:5]=[CH:4][C:3]=1[CH3:9].OS(O)(=O)=O.[BrH:15].N(C(C)(C)C#N)=NC(C)(C)C#N.OO>ClC1C=CC=CC=1>[Cl:8][C:7]1[C:2]([Br:1])=[C:3]([CH:4]=[CH:5][CH:6]=1)[CH2:9][Br:15]"]}
{"input": "CC1=CC=C(S(=O)(=O)O)C=C1.CCO.O=C(O)COC1=NOC(C(=O)O)=C1", "output": "CCOC(=O)COC1=NOC(C(=O)O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:4]1[O:8][N:7]=[C:6]([O:9][CH2:10][C:11]([OH:13])=[O:12])[CH:5]=1)([OH:3])=[O:2].[C:14]1(C)C=CC(S(O)(=O)=O)=C[CH:15]=1>C(O)C>[C:1]([C:4]1[O:8][N:7]=[C:6]([O:9][CH2:10][C:11]([O:13][CH2:14][CH3:15])=[O:12])[CH:5]=1)([OH:3])=[O:2]"]}
{"input": "CC1=CC(C2=CNN=C2N)=CC(C)=N1.O=C(CC(=O)C(F)(F)F)C1=CC=C(Cl)C=C1", "output": "CC1=CC(C2=C3N=C(C4=CC=C(Cl)C=C4)C=C(C(F)(F)F)N3N=C2)=CC(C)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=O)[CH2:9][C:10](=O)[C:11]([F:14])([F:13])[F:12])=[CH:4][CH:3]=1.[NH2:17][C:18]1[C:22]([C:23]2[CH:28]=[C:27]([CH3:29])[N:26]=[C:25]([CH3:30])[CH:24]=2)=[CH:21][NH:20][N:19]=1>>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:9]=[C:10]([C:11]([F:14])([F:13])[F:12])[N:19]3[N:20]=[CH:21][C:22]([C:23]4[CH:28]=[C:27]([CH3:29])[N:26]=[C:25]([CH3:30])[CH:24]=4)=[C:18]3[N:17]=2)=[CH:4][CH:3]=1"]}
{"input": "CC(C)N1N=CN=C1C1=NC2=C(CCOC3=CC(C4CNC4)=CC=C32)S1.ClCCl.O=C(O)C(F)(F)F", "output": "CC(C)N1N=CN=C1C1=NC2=C(CCOC3=CC(C4CN(CC(=O)O)C4)=CC=C32)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]([C:4]([F:7])([F:6])[F:5])=[O:3].[NH:8]1[CH2:11][CH:10]([C:12]2[CH:33]=[CH:32][C:15]3[C:16]4[N:17]=[C:18]([C:24]5[N:25]([CH:29]([CH3:31])[CH3:30])[N:26]=[CH:27][N:28]=5)[S:19][C:20]=4[CH2:21][CH2:22][O:23][C:14]=3[CH:13]=2)[CH2:9]1.[C:34]([OH:40])([C:36](F)(F)F)=[O:35].C(Cl)Cl>>[OH:3][C:2]([C:4]([F:7])([F:6])[F:5])=[O:1].[CH:29]([N:25]1[C:24]([C:18]2[S:19][C:20]3[CH2:21][CH2:22][O:23][C:14]4[CH:13]=[C:12]([CH:10]5[CH2:11][N:8]([CH2:36][C:34]([OH:40])=[O:35])[CH2:9]5)[CH:33]=[CH:32][C:15]=4[C:16]=3[N:17]=2)=[N:28][CH:27]=[N:26]1)([CH3:31])[CH3:30]"]}
{"input": "Cl.O.O=C(CC(C1=CC=CC=C1)C1=CC=CC=C1)NCO.O=[N+]([O-])C1=CC=CC=C1.[Al+3].[Cl-]", "output": "O=C1CC(C2=CC=CC=C2)C2=CC=CC=C2CN1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl-].[Al+3].[Cl-].[Cl-].O[CH2:6][NH:7][C:8](=[O:23])[CH2:9][CH:10]([C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1.[N+](C1C=CC=CC=1)([O-])=O.Cl>O>[C:11]1([CH:10]2[C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=3[CH2:6][NH:7][C:8](=[O:23])[CH2:9]2)[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1"]}
{"input": "CN1CC(CCCl)OC1=O.O=C(O)C(=O)O.OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C1CCNCC1", "output": "CN1CC(CCN2CCC(C(O)(C3=CC=C(Cl)C=C3)C3=CC=C(Cl)C=C3)CC2)OC1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]([C:16]2[CH:21]=[CH:20][C:19]([Cl:22])=[CH:18][CH:17]=2)([CH:10]2[CH2:15][CH2:14][NH:13][CH2:12][CH2:11]2)[OH:9])=[CH:4][CH:3]=1.Cl[CH2:24][CH2:25][CH:26]1[O:30][C:29](=[O:31])[N:28]([CH3:32])[CH2:27]1.[C:33]([OH:38])(=[O:37])[C:34]([OH:36])=[O:35]>>[C:33]([OH:38])(=[O:37])[C:34]([OH:36])=[O:35].[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]([C:16]2[CH:17]=[CH:18][C:19]([Cl:22])=[CH:20][CH:21]=2)([OH:9])[CH:10]2[CH2:11][CH2:12][N:13]([CH2:24][CH2:25][CH:26]3[O:30][C:29](=[O:31])[N:28]([CH3:32])[CH2:27]3)[CH2:14][CH2:15]2)=[CH:4][CH:3]=1"]}
{"input": "C1=CN=C2C(=C1)C=CC1=CC=CN=C12.CC(C)(C)OC(=O)NN.CN(C)C=O.I[Cu]I.N#CC1=CC=C(I)C=C1.O=C([O-])[O-].[Cs+]", "output": "CC(C)(C)OC(=O)N(N)C1=CC=C(C#N)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["N1C2C(=CC=C3C=2N=CC=C3)C=CC=1.C(=O)([O-])[O-].[Cs+].[Cs+].I[C:22]1[CH:29]=[CH:28][C:25]([C:26]#[N:27])=[CH:24][CH:23]=1.[C:30]([O:34][C:35]([NH:37][NH2:38])=[O:36])([CH3:33])([CH3:32])[CH3:31]>[Cu](I)I.CN(C=O)C>[C:30]([O:34][C:35]([N:37]([C:22]1[CH:29]=[CH:28][C:25]([C:26]#[N:27])=[CH:24][CH:23]=1)[NH2:38])=[O:36])([CH3:33])([CH3:32])[CH3:31]"]}
{"input": "CCN1C(=O)CCCC2=C1C=CC(N)=C2OC.COC1=CC(N(C)C)=CC=C1NC1=NC(Cl)=NC=C1Cl", "output": "CCN1C(=O)CCCC2=C1C=CC(NC1=NC=C(Cl)C(NC3=CC=C(N(C)C)C=C3OC)=N1)=C2OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:15]=[CH:14][C:5]2[N:6]([CH2:12][CH3:13])[C:7](=[O:11])[CH2:8][CH2:9][CH2:10][C:4]=2[C:3]=1[O:16][CH3:17].Cl[C:19]1[N:24]=[C:23]([NH:25][C:26]2[CH:31]=[CH:30][C:29]([N:32]([CH3:34])[CH3:33])=[CH:28][C:27]=2[O:35][CH3:36])[C:22]([Cl:37])=[CH:21][N:20]=1>>[Cl:37][C:22]1[C:23]([NH:25][C:26]2[CH:31]=[CH:30][C:29]([N:32]([CH3:33])[CH3:34])=[CH:28][C:27]=2[O:35][CH3:36])=[N:24][C:19]([NH:1][C:2]2[CH:15]=[CH:14][C:5]3[N:6]([CH2:12][CH3:13])[C:7](=[O:11])[CH2:8][CH2:9][CH2:10][C:4]=3[C:3]=2[O:16][CH3:17])=[N:20][CH:21]=1"]}
{"input": "CC(C)=O.CO.Cl.NCC1=CC=CC=C1[N+](=O)[O-].[BH3-]C#N.[Na+]", "output": "CC(C)NCC1=CC=CC=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[N+:2]([C:5]1[CH:12]=[CH:11][CH:10]=[CH:9][C:6]=1[CH2:7][NH2:8])([O-:4])=[O:3].[CH3:13][C:14]([CH3:16])=O.C([BH3-])#N.[Na+]>CO>[CH:14]([NH:8][CH2:7][C:6]1[CH:9]=[CH:10][CH:11]=[CH:12][C:5]=1[N+:2]([O-:4])=[O:3])([CH3:16])[CH3:13]"]}
{"input": "COC(=O)C1=CNC(=O)C2=CC=CC=C12.O=P(Cl)(Cl)Cl", "output": "COC(=O)C1=CN=C(Cl)C2=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O=[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]([C:12]([O:14][CH3:15])=[O:13])=[CH:4][NH:3]1.O=P(Cl)(Cl)[Cl:18]>>[Cl:18][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]([C:12]([O:14][CH3:15])=[O:13])=[CH:4][N:3]=1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)[C-]2C=CC=C2)C=C1.CC#N.CC(=O)[O-].CN1C=C(B2OC(C)(C)C(C)(C)O2)C=C(NC2=CC=CC=N2)C1=O.Cl[Pd]Cl.O.O=CC1=C(Cl)C=CN=C1N1N=CC2=C(SC3=C2CCCC3)C1=O.O=P([O-])([O-])[O-].[Fe+2].[K+].[Na+]", "output": "CN1C=C(C2=CC=NC(N3N=CC4=C(SC5=C4CCCC5)C3=O)=C2C=O)C=C(NC2=CC=CC=N2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[CH:7]=[C:6](B2OC(C)(C)C(C)(C)O2)[CH:5]=[C:4]([NH:17][C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][N:19]=2)[C:3]1=[O:24].Cl[C:26]1[CH:31]=[CH:30][N:29]=[C:28]([N:32]2[C:44](=[O:45])[C:43]3[S:42][C:41]4[CH2:40][CH2:39][CH2:38][CH2:37][C:36]=4[C:35]=3[CH:34]=[N:33]2)[C:27]=1[CH:46]=[O:47].[O-]P([O-])([O-])=O.[K+].[K+].[K+].C([O-])(=O)C.[Na+]>O.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2].C(#N)C>[CH3:1][N:2]1[C:3](=[O:24])[C:4]([NH:17][C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][N:19]=2)=[CH:5][C:6]([C:26]2[CH:31]=[CH:30][N:29]=[C:28]([N:32]3[C:44](=[O:45])[C:43]4[S:42][C:41]5[CH2:40][CH2:39][CH2:38][CH2:37][C:36]=5[C:35]=4[CH:34]=[N:33]3)[C:27]=2[CH:46]=[O:47])=[CH:7]1"]}
{"input": "CCOC(=O)C1=C(C)N=C2C(O)=CC=CN12.CN(C)C=O.FC1=CC=CC(CBr)=C1F.O.O=C([O-])[O-].[K+]", "output": "CCOC(=O)C1=C(C)N=C2C(OCC3=CC=CC(F)=C3F)=CC=CN12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[C:3]2[N:4]([C:8]([C:12]([O:14][CH2:15][CH3:16])=[O:13])=[C:9]([CH3:11])[N:10]=2)[CH:5]=[CH:6][CH:7]=1.[F:17][C:18]1[C:25]([F:26])=[CH:24][CH:23]=[CH:22][C:19]=1[CH2:20]Br.C(=O)([O-])[O-].[K+].[K+].O>CN(C)C=O>[F:17][C:18]1[C:25]([F:26])=[CH:24][CH:23]=[CH:22][C:19]=1[CH2:20][O:1][C:2]1[C:3]2[N:4]([C:8]([C:12]([O:14][CH2:15][CH3:16])=[O:13])=[C:9]([CH3:11])[N:10]=2)[CH:5]=[CH:6][CH:7]=1"]}
{"input": "C=CB1OC(C)(C)C(C)(C)O1.CC(=O)[O-].CC(C)(C)OC(=O)C1=CN(C2=CC=C(Cl)C=N2)C=C1.COC1=CC=CC(OC)=C1C1=CC=CC=C1P(C1CCCCC1)C1CCCCC1.O.O=P([O-])([O-])[O-].[K+].[Pd+2]", "output": "CCC1=CC=C(N2C=CC(C(=O)O)=C2)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:5][C:6]([C:8]1[CH:12]=[CH:11][N:10]([C:13]2[CH:18]=[CH:17][C:16](Cl)=[CH:15][N:14]=2)[CH:9]=1)=[O:7])(C)(C)C.[CH:20]1(P(C2CCCCC2)C2C=CC=CC=2C2C(OC)=CC=CC=2OC)CCCC[CH2:21]1.C(B1OC(C)(C)C(C)(C)O1)=C.P([O-])([O-])([O-])=O.[K+].[K+].[K+]>C([O-])(=O)C.[Pd+2].C([O-])(=O)C.O>[CH2:20]([C:16]1[CH:17]=[CH:18][C:13]([N:10]2[CH:11]=[CH:12][C:8]([C:6]([OH:5])=[O:7])=[CH:9]2)=[N:14][CH:15]=1)[CH3:21]"]}
{"input": "CN(C)C=O.COC(=O)CCN.Cl.FC(F)(F)C1=CC(C2=NC3=CC(CBr)=CC=C3O2)=CC=C1C1=CC=CC=C1.O.[H-].[Li+].[Na+].[OH-]", "output": "O=C(O)CCNCC1=CC=C2OC(C3=CC=C(C4=CC=CC=C4)C(C(F)(F)F)=C3)=NC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.C[O:3][C:4](=[O:8])[CH2:5][CH2:6][NH2:7].[H-].[Na+].Br[CH2:12][C:13]1[CH:14]=[CH:15][C:16]2[O:20][C:19]([C:21]3[CH:26]=[CH:25][C:24]([C:27]4[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=4)=[C:23]([C:33]([F:36])([F:35])[F:34])[CH:22]=3)=[N:18][C:17]=2[CH:37]=1.[Li+].[OH-]>CN(C=O)C.O>[F:35][C:33]([F:34])([F:36])[C:23]1[CH:22]=[C:21]([C:19]2[O:20][C:16]3[CH:15]=[CH:14][C:13]([CH2:12][NH:7][CH2:6][CH2:5][C:4]([OH:3])=[O:8])=[CH:37][C:17]=3[N:18]=2)[CH:26]=[CH:25][C:24]=1[C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1"]}
{"input": "CCN(C(C)C)C(C)C.ClCCl.O=C1NCC2=CC=C3OCC(NCCCC4=CNC5=CC=C(F)C=C45)CC3=C12", "output": "CN(CCCC1=CNC2=CC=C(F)C=C12)C1COC2=CC=C3CNC(=O)C3=C2C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][CH:6]=[C:5]2[CH2:11][CH2:12][CH2:13][NH:14][CH:15]1[CH2:27][O:26][C:25]2[CH:24]=[CH:23][C:22]3[CH2:21][NH:20][C:19](=[O:28])[C:18]=3[C:17]=2[CH2:16]1.[CH3:29]CN(C(C)C)C(C)C>C(Cl)Cl>[F:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][CH:6]=[C:5]2[CH2:11][CH2:12][CH2:13][N:14]([CH3:29])[CH:15]1[CH2:27][O:26][C:25]2[CH:24]=[CH:23][C:22]3[CH2:21][NH:20][C:19](=[O:28])[C:18]=3[C:17]=2[CH2:16]1"]}
{"input": "CC(C)=O.FC(Cl)=C(F)Cl.FC(F)=C(Cl)Cl.OC1=CC=CC=C1.[K+].[OH-]", "output": "FC(F)(OC1=CC=CC=C1)C(Cl)Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([OH:7])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[OH-].[K+].[Cl:10][C:11]([Cl:15])=[C:12]([F:14])[F:13].ClC(F)=C(Cl)F>CC(C)=O>[Cl:10][CH:11]([Cl:15])[C:12]([F:14])([F:13])[O:7][C:1]1[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1"]}
{"input": "C1COCCO1.COC(=O)CC(COC(C)=O)C1=CC=CC=C1.O=S(=O)(O)O", "output": "O=C1CC(C2=CC=CC=C2)CO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["COC(=O)C[CH:5]([C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1)[CH2:6][O:7][C:8](=[O:10])[CH3:9]>O1CCOCC1.S(=O)(=O)(O)O>[C:11]1([CH:5]2[CH2:6][O:7][C:8](=[O:10])[CH2:9]2)[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1"]}
{"input": "C1CCOC1.CC(C)(C)[Si](C)(C)OCCN1C(=O)N(C2CCN(CC3=CC=CC(CO)=C3)CC2)C(C2=CC=CC=C2)C2=CC=CC=C21.CCCC[N+](CCCC)(CCCC)CCCC.O.[Cl-].[F-].[Na+]", "output": "O=C1N(CCO)C2=CC=CC=C2C(C2=CC=CC=C2)N1C1CCN(CC2=CC=CC(CO)=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si]([O:8][CH2:9][CH2:10][N:11]1[C:20]2[C:15](=[CH:16][CH:17]=[CH:18][CH:19]=2)[CH:14]([C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)[N:13]([CH:27]2[CH2:32][CH2:31][N:30]([CH2:33][C:34]3[CH:39]=[CH:38][CH:37]=[C:36]([CH2:40][OH:41])[CH:35]=3)[CH2:29][CH2:28]2)[C:12]1=[O:42])(C(C)(C)C)(C)C>O1CCCC1.[F-].C([N+](CCCC)(CCCC)CCCC)CCC.O1CCCC1.[Cl-].[Na+].O>[OH:8][CH2:9][CH2:10][N:11]1[C:20]2[C:15](=[CH:16][CH:17]=[CH:18][CH:19]=2)[CH:14]([C:21]2[CH:22]=[CH:23][CH:24]=[CH:25][CH:26]=2)[N:13]([CH:27]2[CH2:32][CH2:31][N:30]([CH2:33][C:34]3[CH:39]=[CH:38][CH:37]=[C:36]([CH2:40][OH:41])[CH:35]=3)[CH2:29][CH2:28]2)[C:12]1=[O:42]"]}
{"input": "O=C1C([N+](=O)[O-])=C(O)C=CN1CC1=CC=CC=C1.O=P(Cl)(Cl)Cl", "output": "O=C1C([N+](=O)[O-])=C(Cl)C=CN1CC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:8]1[CH:13]=[CH:12][C:11](O)=[C:10]([N+:15]([O-:17])=[O:16])[C:9]1=[O:18])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O=P(Cl)(Cl)[Cl:21]>>[CH2:1]([N:8]1[CH:13]=[CH:12][C:11]([Cl:21])=[C:10]([N+:15]([O-:17])=[O:16])[C:9]1=[O:18])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "CC1=CC=C(N)C=C1F.CC1=CC=C(NN)C(Br)=C1.Cl", "output": "CC1=CC=C(NN)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[ClH:1].Br[C:3]1[CH:8]=[C:7]([CH3:9])[CH:6]=[CH:5][C:4]=1[NH:10][NH2:11].[F:12]C1C=C(C=CC=1C)N>>[ClH:1].[F:12][C:8]1[CH:3]=[C:4]([NH:10][NH2:11])[CH:5]=[CH:6][C:7]=1[CH3:9]"]}
{"input": "C1CCOC1.CC(C)(C)O.CC1=CC=NO1.CCOCC.[O-][Cl+3]([O-])([O-])O", "output": "CC1=CC=[N+](C(C)(C)C)O1.[O-][Cl+3]([O-])([O-])[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[O:6][N:5]=[CH:4][CH:3]=1.[C:7](O)([CH3:10])([CH3:9])[CH3:8].[Cl:12]([OH:16])(=[O:15])(=[O:14])=[O:13].O1CCCC1>CCOCC>[Cl:12]([O-:16])(=[O:15])(=[O:14])=[O:13].[C:7]([N+:5]1[O:6][C:2]([CH3:1])=[CH:3][CH:4]=1)([CH3:10])([CH3:9])[CH3:8]"]}
{"input": "CCOC(C)=O.CN(C)C=O.ClCC1=CC2=CC=CC=C2CC1.NC1=NC2=C(CCNCC2)S1.O=C([O-])[O-].[K+]", "output": "NC1=NC2=C(CCN(CC3=CC4=CC=CC=C4CC3)CC2)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[S:3][C:4]2[CH2:5][CH2:6][NH:7][CH2:8][CH2:9][C:10]=2[N:11]=1.C(=O)([O-])[O-].[K+].[K+].Cl[CH2:19][C:20]1[CH2:21][CH2:22][C:23]2[C:28]([CH:29]=1)=[CH:27][CH:26]=[CH:25][CH:24]=2.C(OCC)(=O)C>CN(C)C=O>[NH2:1][C:2]1[S:3][C:4]2[CH2:5][CH2:6][N:7]([CH2:19][C:20]3[CH2:21][CH2:22][C:23]4[C:28]([CH:29]=3)=[CH:27][CH:26]=[CH:25][CH:24]=4)[CH2:8][CH2:9][C:10]=2[N:11]=1"]}
{"input": "C1=CN=C2C(=C1)C=CC1=CC=CN=C12.CC(C)C1=CC=C(CO)C=C1.CC1=CC=CC=C1.NC1=NC=CC=C1Br.O.O=C([O-])[O-].[Cl-].[Cs+].[Cu]I.[Na+]", "output": "CC(C)C1=CC=C(COC2=CC=CN=C2N)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(=O)([O-])[O-].[Cs+].[Cs+].N1C2C(=CC=C3C=2N=CC=C3)C=CC=1.[CH:21]([C:24]1[CH:29]=[CH:28][C:27]([CH2:30][OH:31])=[CH:26][CH:25]=1)([CH3:23])[CH3:22].Br[C:33]1[C:34]([NH2:39])=[N:35][CH:36]=[CH:37][CH:38]=1>C1(C)C=CC=CC=1.[Cl-].[Na+].O.[Cu]I>[CH3:22][CH:21]([C:24]1[CH:29]=[CH:28][C:27]([CH2:30][O:31][C:33]2[C:34]([NH2:39])=[N:35][CH:36]=[CH:37][CH:38]=2)=[CH:26][CH:25]=1)[CH3:23]"]}
{"input": "BrC1=CC=C(I)C=C1.C1COCCO1.CC(=O)[O-].CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)[O-].CC1(C)C2=CC=CC=C2C2=CC=C(NC3=CC=C(C4=CC=CC=C4)C=C3)C=C21.N#N.O.[Na+].[Pd+2]", "output": "CC1(C)C2=CC=CC=C2C2=CC=C(N(C3=CC=C(Br)C=C3)C3=CC=C(C4=CC=CC=C4)C=C3)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[CH:6][C:5](I)=[CH:4][CH:3]=1.[C:9]1([C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=2)[CH:14]=[CH:13][C:12]([NH:15][C:16]2[CH:28]=[CH:27][C:26]3[C:25]4[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=4)[C:19]([CH3:30])([CH3:29])[C:18]=3[CH:17]=2)=[CH:11][CH:10]=1.N#N.P(C(C)(C)C)(C(C)(C)C)C(C)(C)C.CC([O-])(C)C.[Na+]>O1CCOCC1.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.O>[C:9]1([C:31]2[CH:32]=[CH:33][CH:34]=[CH:35][CH:36]=2)[CH:14]=[CH:13][C:12]([N:15]([C:5]2[CH:6]=[CH:7][C:2]([Br:1])=[CH:3][CH:4]=2)[C:16]2[CH:28]=[CH:27][C:26]3[C:25]4[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=4)[C:19]([CH3:30])([CH3:29])[C:18]=3[CH:17]=2)=[CH:11][CH:10]=1"]}
{"input": "CN1N=NN=C1SCCCCS(=O)(=O)C1=NN=NN1C.O.O=CO.OO", "output": "CN1N=NN=C1S(=O)CCCCS(=O)(=O)C1=NN=NN1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[C:6]([S:7]([CH2:10][CH2:11][CH2:12][CH2:13][S:14][C:15]2[N:19]([CH3:20])[N:18]=[N:17][N:16]=2)(=[O:9])=[O:8])=[N:5][N:4]=[N:3]1.[OH:21]O.O>C(O)=O>[CH3:1][N:2]1[C:6]([S:7]([CH2:10][CH2:11][CH2:12][CH2:13][S:14]([C:15]2[N:19]([CH3:20])[N:18]=[N:17][N:16]=2)=[O:21])(=[O:8])=[O:9])=[N:5][N:4]=[N:3]1"]}
{"input": "CC1(C)O[C@H]2[C@H](OCC3=CC=CC=C3)O[C@H](C(=O)O)[C@H]2O1.CCOC(C)=O.CO.CS(=O)(=O)O.N", "output": "CO[C@@H]1O[C@H](C(N)=O)[C@H]2OC(C)(C)O[C@@H]12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C@H:9]1[C@@H:13]2[O:14][C:15]([CH3:18])([CH3:17])[O:16][C@@H:12]2[C@@H:11]([C:19]([OH:21])=O)[O:10]1)C1C=CC=CC=1.[NH3:22].C(OCC)(=O)C>CO.CS(O)(=O)=O>[CH3:1][O:8][C@H:9]1[C@@H:13]2[O:14][C:15]([CH3:18])([CH3:17])[O:16][C@@H:12]2[C@@H:11]([C:19]([NH2:22])=[O:21])[O:10]1"]}
{"input": "CC1=CC=CC=C1.CN(C)C=O.ClP(Cl)Cl.[N-]=[N+]=NC1C(=O)N2C(C(=O)OCC3=CC=CC=C3)C(=O)CC12", "output": "[N-]=[N+]=NC1C(=O)N2C(C(=O)OCC3=CC=CC=C3)=C(Cl)CC12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["P(Cl)(Cl)[Cl:2].[N:5]([CH:8]1[C:14](=[O:15])[N:13]2[CH:9]1[CH2:10][C:11](=O)[CH:12]2[C:16]([O:18][CH2:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1)=[O:17])=[N+:6]=[N-:7]>CN(C)C=O.C1(C)C=CC=CC=1>[N:5]([CH:8]1[C:14](=[O:15])[N:13]2[CH:9]1[CH2:10][C:11]([Cl:2])=[C:12]2[C:16]([O:18][CH2:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1)=[O:17])=[N+:6]=[N-:7]"]}
{"input": "CC(C)(C)NC(=O)[C@@H]1CN(C=O)CCN1C(=O)C(F)(F)F.CC(C)CO.O.O=C([O-])[O-].[K+]", "output": "CC(C)(C)NC(=O)[C@@H]1CN(C=O)CCN1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(=O)([O-])[O-].[K+].[K+].[C:7]([NH:11][C:12]([C@@H:14]1[CH2:19][N:18]([CH:20]=[O:21])[CH2:17][CH2:16][N:15]1C(=O)C(F)(F)F)=[O:13])([CH3:10])([CH3:9])[CH3:8]>O.C(O)C(C)C>[C:7]([NH:11][C:12]([C@@H:14]1[CH2:19][N:18]([CH:20]=[O:21])[CH2:17][CH2:16][NH:15]1)=[O:13])([CH3:10])([CH3:8])[CH3:9]"]}
{"input": "CN(C)C=O.COC(=O)CC1=CC=C(F)C(F)=C1.ClCCCI.[Cl-].[H-].[NH4+].[Na+]", "output": "NN1CCCC(C2=CC=C(F)C(F)=C2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[F:3][C:4]1[CH:5]=[C:6]([CH2:11][C:12]([O:14]C)=O)[CH:7]=[CH:8][C:9]=1[F:10].ClC[CH2:18][CH2:19]I.[Cl-].[NH4+:22].C[N:24]([CH:26]=O)C>>[NH2:22][N:24]1[CH2:26][CH2:19][CH2:18][CH:11]([C:6]2[CH:7]=[CH:8][C:9]([F:10])=[C:4]([F:3])[CH:5]=2)[C:12]1=[O:14]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1=CC=CC=C1.O=C(O)CCCCCCBr", "output": "O=C(O)CCCCCCC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.[Br-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8]([OH:10])=[O:9].[CH:11]1[CH:16]=[CH:15][C:14]([P:17]([C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=2)[C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)=[CH:13][CH:12]=1.[C:30]1(C)C=CC=CC=1>>[Br-:1].[C:8]([CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH2:30][P+:17]([C:14]1[CH:13]=[CH:12][CH:11]=[CH:16][CH:15]=1)([C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1)[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)([OH:10])=[O:9]"]}
{"input": "CC(C)(C)OC(=O)N1CCN2C1=CC(Cl)=NC2=O.N#CC1=CC(CO)=CC=C1OC1=CC=C(C#N)C(C(F)(F)F)=C1.[H-].[Na+]", "output": "CC(C)(C)OC(=O)N1CCN2C1=CC(OCC1=CC=C(OC3=CC=C(C#N)C(C(F)(F)F)=C3)C(C#N)=C1)=NC2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[C:3]([C:5]1[CH:23]=[C:22]([CH2:24][OH:25])[CH:21]=[CH:20][C:6]=1[O:7][C:8]1[CH:15]=[CH:14][C:11]([C:12]#[N:13])=[C:10]([C:16]([F:19])([F:18])[F:17])[CH:9]=1)#[N:4].Cl[C:27]1[CH:28]=[C:29]2[N:36]([C:37]([O:39][C:40]([CH3:43])([CH3:42])[CH3:41])=[O:38])[CH2:35][CH2:34][N:30]2[C:31](=[O:33])[N:32]=1>>[C:3]([C:5]1[CH:23]=[C:22]([CH:21]=[CH:20][C:6]=1[O:7][C:8]1[CH:15]=[CH:14][C:11]([C:12]#[N:13])=[C:10]([C:16]([F:18])([F:17])[F:19])[CH:9]=1)[CH2:24][O:25][C:27]1[CH:28]=[C:29]2[N:36]([C:37]([O:39][C:40]([CH3:43])([CH3:42])[CH3:41])=[O:38])[CH2:35][CH2:34][N:30]2[C:31](=[O:33])[N:32]=1)#[N:4]"]}
{"input": "C1=CC=C(CC2CCNCC2)C=C1.CC1=CC(NC(=O)NCC(=O)O)=CC=N1.CN(C)C1=CC=NC=C1.ClCCCl.ClCCl.ON1N=NC2=CC=CC=C21", "output": "CC1=CC(NC(=O)NCC(=O)N2CCC(CC3=CC=CC=C3)CC2)=CC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:7]=[C:6]([NH:8][C:9](=[O:15])[NH:10][CH2:11][C:12]([OH:14])=O)[CH:5]=[CH:4][N:3]=1.[CH2:16]([CH:23]1[CH2:28][CH2:27][NH:26][CH2:25][CH2:24]1)[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1.C1C=CC2N(O)N=NC=2C=1.C(Cl)CCl>CN(C1C=CN=CC=1)C.C(Cl)Cl>[CH2:16]([CH:23]1[CH2:28][CH2:27][N:26]([C:12](=[O:14])[CH2:11][NH:10][C:9]([NH:8][C:6]2[CH:5]=[CH:4][N:3]=[C:2]([CH3:1])[CH:7]=2)=[O:15])[CH2:25][CH2:24]1)[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1"]}
{"input": "CCOC(C)=O.CN(C)C=O.O=C1C2=CC(OCC3=CC=CC=C3)=NN2CCN1C1=CC=C(F)C=C1.[OH-].[Pd+2]", "output": "O=C1C2=CC(O)=NN2CCN1C1=CC=C(F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:8][C:9]1[CH:25]=[C:12]2[C:13](=[O:24])[N:14]([C:17]3[CH:22]=[CH:21][C:20]([F:23])=[CH:19][CH:18]=3)[CH2:15][CH2:16][N:11]2[N:10]=1)C1C=CC=CC=1>CCOC(C)=O.CN(C=O)C.[OH-].[OH-].[Pd+2]>[F:23][C:20]1[CH:19]=[CH:18][C:17]([N:14]2[CH2:15][CH2:16][N:11]3[N:10]=[C:9]([OH:8])[CH:25]=[C:12]3[C:13]2=[O:24])=[CH:22][CH:21]=1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)[C-]2C=CC=C2)C=C1.C1CCOC1.CCOC(=O)C1=CN(C2=NC3=CC(I)=CC=C3C(=O)N2COCCOC)N=C1.ClCCl.Cl[Pd]Cl.O=C([O-])[O-].OB(O)C1=CC=CC=C1.[Fe+2].[K+]", "output": "CCOC(=O)C1=CN(C2=NC3=CC(C4=CC=CC=C4)=CC=C3C(=O)N2COCCOC)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(=O)([O-])[O-].[K+].[K+].[C:7]1(B(O)O)[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1.[CH2:16]([O:18][C:19]([C:21]1[CH:22]=[N:23][N:24]([C:26]2[N:35]([CH2:36][O:37][CH2:38][CH2:39][O:40][CH3:41])[C:34](=[O:42])[C:33]3[C:28](=[CH:29][C:30](I)=[CH:31][CH:32]=3)[N:27]=2)[CH:25]=1)=[O:20])[CH3:17].C1COCC1>C(Cl)Cl.C1(P(C2C=CC=CC=2)[C-]2C=CC=C2)C=CC=CC=1.[C-]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=C1.[Fe+2].Cl[Pd]Cl>[CH2:16]([O:18][C:19]([C:21]1[CH:22]=[N:23][N:24]([C:26]2[N:35]([CH2:36][O:37][CH2:38][CH2:39][O:40][CH3:41])[C:34](=[O:42])[C:33]3[C:28](=[CH:29][C:30]([C:7]4[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=4)=[CH:31][CH:32]=3)[N:27]=2)[CH:25]=1)=[O:20])[CH3:17]"]}
{"input": "CC1=CC=CC=C1.NC1=CC=CC=C1.O.O=CC1=CC=C2C=CC3=CC=CC=C3S(=O)(=O)C2=C1", "output": "O=S1(=O)C2=CC=CC=C2C=CC2=CC=C(C=NC3=CC=CC=C3)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1[C:11]2[CH:10]=[CH:9][C:8]3[CH:12]=[CH:13][CH:14]=[CH:15][C:7]=3[S:6](=[O:17])(=[O:16])[C:5]=2[CH:4]=[C:3]([CH:18]=O)[CH:2]=1.[NH2:20][C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1.O>C1(C)C=CC=CC=1>[C:21]1([N:20]=[CH:18][C:3]2[CH:2]=[CH:1][C:11]3[CH:10]=[CH:9][C:8]4[CH:12]=[CH:13][CH:14]=[CH:15][C:7]=4[S:6](=[O:17])(=[O:16])[C:5]=3[CH:4]=2)[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1"]}
{"input": "C1=CC=NC=C1.CCOC(C)=O.CN(C)C=O.COC1=CC=CC=C1CN.O=C(Cl)C1=CC=C(Cl)C=C1Cl.[Cl-].[NH4+].[Na+].[OH-]", "output": "COC1=CC=CC=C1CNC(=O)C1=CC=C(Cl)C=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:10]=[C:9]([Cl:11])[CH:8]=[CH:7][C:3]=1[C:4](Cl)=[O:5].[CH3:12][O:13][C:14]1[CH:21]=[CH:20][CH:19]=[CH:18][C:15]=1[CH2:16][NH2:17].N1C=CC=CC=1>CN(C)C=O.C(OCC)(=O)C.[Cl-].[NH4+].[OH-].[Na+]>[CH3:12][O:13][C:14]1[CH:21]=[CH:20][CH:19]=[CH:18][C:15]=1[CH2:16][NH:17][C:4](=[O:5])[C:3]1[CH:7]=[CH:8][C:9]([Cl:11])=[CH:10][C:2]=1[Cl:1]"]}
{"input": "CCN(CC)CC.CCOC(=O)/C=C/C1=CC=CC(NC(=O)C2=CC(C3=CC=CC(O)=C3)=CC3=CC=CC=C23)=C1.CNC.Cl.ClCCl.O=C(Cl)OC1=CC=C([N+](=O)[O-])C=C1", "output": "CCOC(=O)/C=C/C1=CC=CC(NC(=O)C2=CC(C3=CC=CC(OC(=O)N(C)C)=C3)=CC3=CC=CC=C23)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:3]=[C:4]([C:8]2[CH:9]=[C:10]([C:18]([NH:20][C:21]3[CH:22]=[C:23](/[CH:27]=[CH:28]/[C:29]([O:31][CH2:32][CH3:33])=[O:30])[CH:24]=[CH:25][CH:26]=3)=[O:19])[C:11]3[C:16]([CH:17]=2)=[CH:15][CH:14]=[CH:13][CH:12]=3)[CH:5]=[CH:6][CH:7]=1.C[CH2:35][N:36]([CH2:39]C)[CH2:37]C.ClC(OC1C=CC([N+]([O-])=O)=CC=1)=[O:43].Cl.CNC>C(Cl)Cl>[CH3:35][N:36]([CH3:39])[C:37]([O:1][C:2]1[CH:3]=[C:4]([C:8]2[CH:9]=[C:10]([C:18]([NH:20][C:21]3[CH:22]=[C:23](/[CH:27]=[CH:28]/[C:29]([O:31][CH2:32][CH3:33])=[O:30])[CH:24]=[CH:25][CH:26]=3)=[O:19])[C:11]3[C:16]([CH:17]=2)=[CH:15][CH:14]=[CH:13][CH:12]=3)[CH:5]=[CH:6][CH:7]=1)=[O:43]"]}
{"input": "CC(=N)N.CC(=O)[O-].CC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1.CCCCC(=O)C(CC1=CC=C(I)C=C1)C(=O)OCC.CN(C)C=O.Cl.O.[Cl-].[Na+]", "output": "CCCCC1=C(CC2=CC=C(I)C=C2)C(=O)NC(C)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[I:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][CH:9]([C:15](=O)[CH2:16][CH2:17][CH2:18][CH3:19])[C:10]([O:12]CC)=O)=[CH:4][CH:3]=1.Cl.[C:22]([NH2:25])(=[NH:24])[CH3:23].C([O-])(=O)C.[Na+].C(C1C=C(C)C=C(C(C)(C)C)C=1O)(C)(C)C>CN(C=O)C.[Cl-].[Na+].O>[CH2:16]([C:15]1[N:24]=[C:22]([CH3:23])[NH:25][C:10](=[O:12])[C:9]=1[CH2:8][C:5]1[CH:4]=[CH:3][C:2]([I:1])=[CH:7][CH:6]=1)[CH2:17][CH2:18][CH3:19]"]}
{"input": "CCN=C=NCCCN(C)C.CN(C)C=O.CN1CCOCC1.COC1=CC=C(S(=O)(=O)N2CN(CC3=CC=CC=C3)C(=O)C[C@@H]2C(=O)O)C=C1.Cl.NOCC1=CC=CC=C1.O.ON1N=NC2=CC=CC=C21", "output": "COC1=CC=C(S(=O)(=O)N2CN(CC3=CC=CC=C3)C(=O)C[C@@H]2C(=O)NOCC2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:8]1[C:13](=[O:14])[CH2:12][C@H:11]([C:15]([OH:17])=O)[N:10]([S:18]([C:21]2[CH:26]=[CH:25][C:24]([O:27][CH3:28])=[CH:23][CH:22]=2)(=[O:20])=[O:19])[CH2:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.ON1C2C=CC=CC=2N=N1.CN1CCOCC1.C(N=C=NCCCN(C)C)C.Cl.[CH2:58]([O:65][NH2:66])[C:59]1[CH:64]=[CH:63][CH:62]=[CH:61][CH:60]=1>CN(C)C=O.O>[CH2:58]([O:65][NH:66][C:15]([C@H:11]1[CH2:12][C:13](=[O:14])[N:8]([CH2:1][C:2]2[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=2)[CH2:9][N:10]1[S:18]([C:21]1[CH:22]=[CH:23][C:24]([O:27][CH3:28])=[CH:25][CH:26]=1)(=[O:20])=[O:19])=[O:17])[C:59]1[CH:64]=[CH:63][CH:62]=[CH:61][CH:60]=1"]}
{"input": "CI.CN(C)C=O.N#CC1=CC=C(C2(O)CCOCC2)C=C1.O.[H-].[Na+]", "output": "COC1(C2=CC=C(C#N)C=C2)CCOCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1([C:8]2[CH:15]=[CH:14][C:11]([C:12]#[N:13])=[CH:10][CH:9]=2)[CH2:7][CH2:6][O:5][CH2:4][CH2:3]1.[H-].[Na+].[CH3:18]I>CN(C=O)C.O>[CH3:18][O:1][C:2]1([C:8]2[CH:15]=[CH:14][C:11]([C:12]#[N:13])=[CH:10][CH:9]=2)[CH2:7][CH2:6][O:5][CH2:4][CH2:3]1"]}
{"input": "C=[N+]=[N-].O=C(O)C(CO)=NNC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1", "output": "COC(=O)C(CO)=NNC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:11]=[C:10]([NH:12][N:13]=[C:14]([C:17]([OH:19])=[O:18])[CH2:15][OH:16])[CH2:9][N:8]=[C:7]([C:20]3[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=3[Cl:26])[C:6]=2[CH:27]=1.[N+](=[CH2:30])=[N-]>>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:11]=[C:10]([NH:12][N:13]=[C:14]([C:17]([O:19][CH3:30])=[O:18])[CH2:15][OH:16])[CH2:9][N:8]=[C:7]([C:20]3[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=3[Cl:26])[C:6]=2[CH:27]=1"]}
{"input": "Cl.NC1=NN2C(NC3CCCCC3)=C(Br)C=CC2=N1.O=C(Cl)C1=CC=CN=C1", "output": "O=C(NC1=NN2C(NC3CCCCC3)=C(Br)C=CC2=N1)C1=CC=CN=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[CH:4][C:5]2[N:6]([N:15]=[C:16]([NH2:18])[N:17]=2)[C:7]=1[NH:8][CH:9]1[CH2:14][CH2:13][CH2:12][CH2:11][CH2:10]1.Cl.[C:20](Cl)(=[O:27])[C:21]1[CH:26]=[CH:25][CH:24]=[N:23][CH:22]=1>>[Br:1][C:2]1[CH:3]=[CH:4][C:5]2[N:6]([N:15]=[C:16]([NH:18][C:20](=[O:27])[C:21]3[CH:26]=[CH:25][CH:24]=[N:23][CH:22]=3)[N:17]=2)[C:7]=1[NH:8][CH:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1"]}
{"input": "CC#CCOC1=CC=C(SC(C(=O)NO)C2=CC=C(OCC)C=C2)C=C1.CCOC1=CC=C(CC(N)=O)C=C1", "output": "CC#CCOC1=CC=C(S(=O)C(C(=O)NO)C2=CC=C(OCC)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:5][C:6]1[CH:11]=[CH:10][C:9]([S:12][CH:13]([C:18]2[CH:23]=[CH:22][C:21]([O:24][CH2:25][CH3:26])=[CH:20][CH:19]=2)[C:14]([NH:16][OH:17])=[O:15])=[CH:8][CH:7]=1)[C:2]#[C:3][CH3:4].C([O:29]C1C=CC(CC(N)=O)=CC=1)C>>[CH2:1]([O:5][C:6]1[CH:7]=[CH:8][C:9]([S:12]([CH:13]([C:18]2[CH:23]=[CH:22][C:21]([O:24][CH2:25][CH3:26])=[CH:20][CH:19]=2)[C:14]([NH:16][OH:17])=[O:15])=[O:29])=[CH:10][CH:11]=1)[C:2]#[C:3][CH3:4]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)[C-]2C=CC=C2)C=C1.CC(N)=S.CN(C)C=O.NC1=CC=C2CCC(=O)C2=C1I.O.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.[Ca+2].[Fe+2].[O-2].[Pd]", "output": "CC1=NC2=CC=C3CCC(=O)C3=C2S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:10](I)=[C:9]2[C:5]([CH2:6][CH2:7][C:8]2=[O:12])=[CH:4][CH:3]=1.[C:13](N)(=[S:15])[CH3:14].[O-2].[Ca+2].O>CN(C)C=O.C1(P(C2C=CC=CC=2)[C-]2C=CC=C2)C=CC=CC=1.[C-]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=C1.[Fe+2].C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd]>[CH3:14][C:13]1[S:15][C:10]2[C:9]3[C:8](=[O:12])[CH2:7][CH2:6][C:5]=3[CH:4]=[CH:3][C:2]=2[N:1]=1"]}
{"input": "C=CCC1CCCC1=O.CC(=O)[O-].ClCCl.OCC(F)(F)F.[C-]#[N+]C(C)(C)C.[NH4+]", "output": "C=CC[C@@H]1CCC[C@@]1(NC(C)=O)C(=O)NC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([CH:4]1[CH2:8][CH2:7][CH2:6][C:5]1=O)[CH:2]=[CH2:3].[C:10]([O-:13])(=O)[CH3:11].[NH4+:14].[C:15]([N+:19]#[C-])([CH3:18])([CH3:17])[CH3:16].FC(F)(F)[CH2:23][OH:24]>ClCCl>[C:10]([NH:14][C@@:5]1([C:23]([NH:19][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:24])[CH2:6][CH2:7][CH2:8][C@H:4]1[CH2:1][CH:2]=[CH2:3])(=[O:13])[CH3:11]"]}
{"input": "C1CCOC1.CC(C)(C)OC(=O)N1CCC(N2CCSC3=CC(Br)=CC=C32)C1.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC.C[Si](C)(C)[N-][Si](C)(C)C.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.[F-].[Li+].[Pd]", "output": "CC(C)(C)OC(=O)N1CCC(N2CCSC3=CC(N)=CC=C32)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(P(C(C)(C)C)C(C)(C)C)(C)(C)C.Br[C:15]1[CH:16]=[CH:17][C:18]2[N:23]([CH:24]3[CH2:28][CH2:27][N:26]([C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])[CH2:25]3)[CH2:22][CH2:21][S:20][C:19]=2[CH:36]=1.[Li+].C[Si]([N-:42][Si](C)(C)C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC.[F-]>C1COCC1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd]>[NH2:42][C:15]1[CH:16]=[CH:17][C:18]2[N:23]([CH:24]3[CH2:28][CH2:27][N:26]([C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])[CH2:25]3)[CH2:22][CH2:21][S:20][C:19]=2[CH:36]=1", "C(P(C(C)(C)C)C(C)(C)C)(C)(C)C.Br[C:15]1[CH:16]=[CH:17][C:18]2[N:23]([CH:24]3[CH2:28][CH2:27][N:26]([C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])[CH2:25]3)[CH2:22][CH2:21][S:20][C:19]=2[CH:36]=1.CCCC[N+:41](CCCC)(CCCC)CCCC.[F-]>C1COCC1.[Li+].C[Si]([N-][Si](C)(C)C)(C)C.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd]>[NH2:41][C:15]1[CH:16]=[CH:17][C:18]2[N:23]([CH:24]3[CH2:28][CH2:27][N:26]([C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])[CH2:25]3)[CH2:22][CH2:21][S:20][C:19]=2[CH:36]=1"]}
{"input": "C1CCOC1.CC(C)(C)[O-].CC(C)C1=CC(Cl)=NN=C1Cl.CCOC(C)=O.N#CCC1=C(Cl)C=C(N)C=C1Cl.[K+]", "output": "CC(C)C1=CC(C(C#N)C2=C(Cl)C=C(N)C=C2Cl)=NN=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[N:3]=[N:4][C:5](Cl)=[CH:6][C:7]=1[CH:8]([CH3:10])[CH3:9].[NH2:12][C:13]1[CH:18]=[C:17]([Cl:19])[C:16]([CH2:20][C:21]#[N:22])=[C:15]([Cl:23])[CH:14]=1.CC(C)([O-])C.[K+]>O1CCCC1.C(OCC)(=O)C>[NH2:12][C:13]1[CH:14]=[C:15]([Cl:23])[C:16]([CH:20]([C:5]2[N:4]=[N:3][C:2]([Cl:1])=[C:7]([CH:8]([CH3:10])[CH3:9])[CH:6]=2)[C:21]#[N:22])=[C:17]([Cl:19])[CH:18]=1"]}
{"input": "C1CCOC1.NC1=CC(Cl)=NC(Cl)=N1.OCC1=CC=CC2=CC=CC=C12.[H-].[Na+]", "output": "NC1=CC(Cl)=NC(OCC2=CC=CC3=CC=CC=C23)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH2:11][OH:12])[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][CH:2]=1.[H-].[Na+].[NH2:15][C:16]1[CH:21]=[C:20]([Cl:22])[N:19]=[C:18](Cl)[N:17]=1>C1COCC1>[NH2:15][C:16]1[CH:21]=[C:20]([Cl:22])[N:19]=[C:18]([O:12][CH2:11][C:1]2[C:10]3[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=3)[CH:4]=[CH:3][CH:2]=2)[N:17]=1"]}
{"input": "CCN(CC)CC.CCOC(=O)C(C#N)=NOC(=O)OC.COC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O.ClC(Cl)Cl", "output": "COC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]([NH:5][C@H:6]([C:14]([OH:16])=[O:15])[CH2:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)=[O:4].[CH2:17](N(CC)CC)C.COC(ON=C(C#N)C(OCC)=O)=O>C(Cl)(Cl)Cl>[CH3:17][O:15][C:14](=[O:16])[C@H:6]([CH2:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[NH:5][C:3]([O:2][CH3:1])=[O:4]"]}
{"input": "C1COCCO1.CC1=CC=C2C=CC=CC2=C1CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CNC2=CC(C#N)=CC=C21.Cl", "output": "CC1=CC=C2C=CC=CC2=C1CN1C(=O)[C@@H](N)CNC2=CC(C#N)=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(=O)[NH:7][C@@H:8]1[C:14](=[O:15])[N:13]([CH2:16][C:17]2[C:26]3[C:21](=[CH:22][CH:23]=[CH:24][CH:25]=3)[CH:20]=[CH:19][C:18]=2[CH3:27])[C:12]2[CH:28]=[CH:29][C:30]([C:32]#[N:33])=[CH:31][C:11]=2[NH:10][CH2:9]1)(C)(C)C.[ClH:35]>O1CCOCC1>[ClH:35].[NH2:7][C@@H:8]1[C:14](=[O:15])[N:13]([CH2:16][C:17]2[C:26]3[C:21](=[CH:22][CH:23]=[CH:24][CH:25]=3)[CH:20]=[CH:19][C:18]=2[CH3:27])[C:12]2[CH:28]=[CH:29][C:30]([C:32]#[N:33])=[CH:31][C:11]=2[NH:10][CH2:9]1"]}
{"input": "CC(=O)O.CC(=O)OC1=C(C)C=C(C2=NC3=CC=NC=C3C(=O)O2)C=C1C.CCC(C)C1=CC=C(N)C=C1", "output": "CCC(C)C1=CC=C(N2C(C3=CC(C)=C(OC(C)=O)C(C)=C3)=NC3=CC=NC=C3C2=O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:7]=[C:6]([C:8]2O[C:10](=[O:18])[C:11]3[CH:17]=[N:16][CH:15]=[CH:14][C:12]=3[N:13]=2)[CH:5]=[C:4]([CH3:19])[C:3]=1[O:20][C:21](=[O:23])[CH3:22].[CH:24]([C:28]1[CH:34]=[CH:33][C:31]([NH2:32])=[CH:30][CH:29]=1)([CH2:26][CH3:27])[CH3:25]>C(O)(=O)C>[CH:24]([C:28]1[CH:29]=[CH:30][C:31]([N:32]2[C:10](=[O:18])[C:11]3[CH:17]=[N:16][CH:15]=[CH:14][C:12]=3[N:13]=[C:8]2[C:6]2[CH:5]=[C:4]([CH3:19])[C:3]([O:20][C:21](=[O:23])[CH3:22])=[C:2]([CH3:1])[CH:7]=2)=[CH:33][CH:34]=1)([CH2:26][CH3:27])[CH3:25]"]}
{"input": "CC#N.CC(C)(C)OC(=O)N[C@@H]1C[C@H]2OCC[C@@]2(CO)C1.CC(C)=O.O=S(=O)(O)O.O=[Cr](=O)=O", "output": "CC(C)(C)OC(=O)N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)O)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH2:2][C@:3]12[CH2:10][C@H:9]([NH:11][C:12](=[O:18])[O:13][C:14]([CH3:17])([CH3:16])[CH3:15])[CH2:8][C@H:4]1[O:5][CH2:6][CH2:7]2.CC(C)=[O:21].CC(C)=O.OS(O)(=O)=O.O=[Cr](=O)=O>CC#N>[C:14]([O:13][C:12]([NH:11][C@@H:9]1[CH2:8][C@H:4]2[O:5][CH2:6][CH2:7][C@@:3]2([C:2]([OH:21])=[O:1])[CH2:10]1)=[O:18])([CH3:15])([CH3:17])[CH3:16]"]}
{"input": "C1=CNN=N1.CC#N.CC(Br)C(=O)C1=CC=CC=C1", "output": "CC(C(=O)C1=CC=CC=C1)N1C=NC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH:2]([CH3:11])[C:3]([C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=1)=[O:4].N1C=[CH:15][N:14]=[N:13]1.[C:17](#[N:19])C>>[N:14]1([CH:2]([CH3:11])[C:3]([C:5]2[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=2)=[O:4])[CH:15]=[N:19][CH:17]=[N:13]1"]}
{"input": "O=C1CCCN1CCO.O=S(Cl)Cl", "output": "O=C1CCCN1CCCl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["S(Cl)([Cl:3])=O.O[CH2:6][CH2:7][N:8]1[CH2:12][CH2:11][CH2:10][C:9]1=[O:13]>>[Cl:3][CH2:6][CH2:7][N:8]1[CH2:12][CH2:11][CH2:10][C:9]1=[O:13]"]}
{"input": "CC1=CC=CC=C1.CCN(CC)CC.COC1=CC2=NC=CC(OC3=CC=C(N)C(C)=C3C)=C2C=C1OC.COC1=CC=CC=C1O.ClCCl.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.O=C([O-])O.[Na+]", "output": "COC1=CC2=NC=CC(OC3=CC=C(NC(=O)OC4=CC=CC=C4OC)C(C)=C3C)=C2C=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][C:12]=1[O:13][CH3:14])[N:9]=[CH:8][CH:7]=[C:6]2[O:15][C:16]1[CH:22]=[CH:21][C:19]([NH2:20])=[C:18]([CH3:23])[C:17]=1[CH3:24].ClC(Cl)(O[C:29](=[O:35])[O:30][C:31](Cl)(Cl)Cl)Cl.[CH3:37][O:38][C:39]1C=[CH:43][CH:42]=[CH:41][C:40]=1O.C(=O)(O)[O-].[Na+]>C(Cl)Cl.C(N(CC)CC)C.C1(C)C=CC=CC=1>[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][C:12]=1[O:13][CH3:14])[N:9]=[CH:8][CH:7]=[C:6]2[O:15][C:16]1[CH:22]=[CH:21][C:19]([NH:20][C:29](=[O:35])[O:30][C:31]2[CH:43]=[CH:42][CH:41]=[CH:40][C:39]=2[O:38][CH3:37])=[C:18]([CH3:23])[C:17]=1[CH3:24]"]}
{"input": "CC(=O)O.COC(=O)CC=C(C(=NO)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1.OO.[Mn+4].[O-2]", "output": "COC(=O)CC1=C(C2=CC=C(OC)C=C2)C(C2=CC=C(OC)C=C2)=NO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][N:2]=[C:3]([C:19]1[CH:24]=[CH:23][C:22]([O:25][CH3:26])=[CH:21][CH:20]=1)[C:4]([C:11]1[CH:16]=[CH:15][C:14]([O:17][CH3:18])=[CH:13][CH:12]=1)=[CH:5][CH2:6][C:7]([O:9][CH3:10])=[O:8].OO>C(O)(=O)C.[O-2].[O-2].[Mn+4]>[CH3:10][O:9][C:7]([CH2:6][C:5]1[O:1][N:2]=[C:3]([C:19]2[CH:20]=[CH:21][C:22]([O:25][CH3:26])=[CH:23][CH:24]=2)[C:4]=1[C:11]1[CH:16]=[CH:15][C:14]([O:17][CH3:18])=[CH:13][CH:12]=1)=[O:8]"]}
{"input": "CC1CN(C(=O)C(F)(F)F)CCC2=NC(O)=C(Br)C=C21.ClCCl.O=C([O-])[O-].O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[K+]", "output": "CC1CN(C(=O)C(F)(F)F)CCC2=NC(OS(=O)(=O)C(F)(F)F)=C(Br)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[C:19]([OH:20])=[N:18][C:5]2[CH2:6][CH2:7][N:8]([C:12](=[O:17])[C:13]([F:16])([F:15])[F:14])[CH2:9][CH:10]([CH3:11])[C:4]=2[CH:3]=1.[O:21](S(C(F)(F)F)(=O)=O)[S:22]([C:25]([F:28])([F:27])[F:26])(=O)=[O:23].C([O-])([O-])=O.[K+].[K+]>C(Cl)Cl>[F:26][C:25]([F:28])([F:27])[S:22]([O:20][C:19]1[C:2]([Br:1])=[CH:3][C:4]2[CH:10]([CH3:11])[CH2:9][N:8]([C:12](=[O:17])[C:13]([F:14])([F:16])[F:15])[CH2:7][CH2:6][C:5]=2[N:18]=1)(=[O:23])=[O:21]"]}
{"input": "BrCC1=CC=CC(C2=CC=CC=C2)=C1.CCCC[N+](CCCC)(CCCC)CCCC.CN(C)C=O.COC1=CN=NC(C2=CC=NN2C2=CC=CC=C2)=C1O.O.[H-].[I-].[Na+]", "output": "COC1=CN(CC2=CC=CC(C3=CC=CC=C3)=C2)N=C(C2=CC=NN2C2=CC=CC=C2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[C:4]([OH:20])=[C:5]([C:9]2[N:13]([C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=3)[N:12]=[CH:11][CH:10]=2)[N:6]=[N:7][CH:8]=1.[H-].[Na+].Br[CH2:24][C:25]1[CH:26]=[C:27]([C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=2)[CH:28]=[CH:29][CH:30]=1>CN(C=O)C.[I-].C([N+](CCCC)(CCCC)CCCC)CCC.O>[C:27]1([C:31]2[CH:32]=[CH:33][CH:34]=[CH:35][CH:36]=2)[CH:28]=[CH:29][CH:30]=[C:25]([CH2:24][N:7]2[CH:8]=[C:3]([O:2][CH3:1])[C:4](=[O:20])[C:5]([C:9]3[N:13]([C:14]4[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=4)[N:12]=[CH:11][CH:10]=3)=[N:6]2)[CH:26]=1"]}
{"input": "CC(C)=O.COC(CNC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)OCC1=CC=CC=C1)OC.Cl", "output": "CC(C)(C)O[C@@H]1C[C@@H](C(=O)NCC=O)N(C(=O)OCC2=CC=CC=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9]([N:11]1[CH2:15][C@H:14]([O:16][C:17]([CH3:20])([CH3:19])[CH3:18])[CH2:13][C@H:12]1[C:21](=[O:29])[NH:22][CH2:23][CH:24](OC)[O:25]C)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Cl>CC(C)=O>[CH2:1]([O:8][C:9]([N:11]1[CH2:15][C@H:14]([O:16][C:17]([CH3:20])([CH3:19])[CH3:18])[CH2:13][C@H:12]1[C:21](=[O:29])[NH:22][CH2:23][CH:24]=[O:25])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "CN(C)C=O.CO.COC(=O)C1=CC=CC2=C1N=C(NC1=CC=CC(Cl)=C1)C1=CC=NC=C12.NN.O", "output": "NNC(=O)C1=CC=CC2=C1N=C(NC1=CC=CC(Cl)=C1)C1=CC=NC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([NH:8][C:9]2[C:18]3[C:13](=[CH:14][N:15]=[CH:16][CH:17]=3)[C:12]3=[CH:19][CH:20]=[CH:21][C:22]([C:23](OC)=[O:24])=[C:11]3[N:10]=2)[CH:5]=[CH:6][CH:7]=1.O.[NH2:28][NH2:29]>CN(C=O)C.CO>[Cl:1][C:2]1[CH:3]=[C:4]([NH:8][C:9]2[C:18]3[C:13](=[CH:14][N:15]=[CH:16][CH:17]=3)[C:12]3=[CH:19][CH:20]=[CH:21][C:22]([C:23]([NH:28][NH2:29])=[O:24])=[C:11]3[N:10]=2)[CH:5]=[CH:6][CH:7]=1"]}
{"input": "C1CCOC1.CCN(CC)CC.CCOC(=O)CC1=NN=NN1.ClC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O", "output": "CCOC(=O)CC1=NN=NN1C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[C:5]([CH2:6][C:7]([O:9][CH2:10][CH3:11])=[O:8])=[N:4][N:3]=[N:2]1.C(N(CC)CC)C.[C:19](Cl)([C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1)([C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1)[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1.O>O1CCCC1>[C:19]([N:4]1[C:5]([CH2:6][C:7]([O:9][CH2:10][CH3:11])=[O:8])=[N:1][N:2]=[N:3]1)([C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1)([C:32]1[CH:33]=[CH:34][CH:35]=[CH:36][CH:37]=1)[C:26]1[CH:27]=[CH:28][CH:29]=[CH:30][CH:31]=1"]}
{"input": "CC(C)(C)OC(=O)N1CCC[C@H](N)C1.CC(C)O.CCN(C(C)C)C(C)C.FC1=CN=C(Cl)N=C1Cl", "output": "CC(C)(C)OC(=O)N1CCC[C@H](NC2=NC(Cl)=NC=C2F)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C@H:2]1[CH2:7][CH2:6][CH2:5][N:4]([C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9])[CH2:3]1.[Cl:15][C:16]1[N:21]=[C:20](Cl)[C:19]([F:23])=[CH:18][N:17]=1.C(N(C(C)C)CC)(C)C>C(O)(C)C>[Cl:15][C:16]1[N:21]=[C:20]([NH:1][C@H:2]2[CH2:7][CH2:6][CH2:5][N:4]([C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9])[CH2:3]2)[C:19]([F:23])=[CH:18][N:17]=1"]}
{"input": "C1CCOC1.CC(C)(C)[O-].O.O=[N+]([O-])C1=CC=C(F)C=C1F.OCCC1=CC=CC(C(F)(F)F)=C1.[K+]", "output": "O=[N+]([O-])C1=CC=C(F)C=C1OCCC1=CC=CC(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:13])([F:12])[C:3]1[CH:4]=[C:5]([CH:9]=[CH:10][CH:11]=1)[CH2:6][CH2:7][OH:8].CC(C)([O-])C.[K+].F[C:21]1[CH:26]=[C:25]([F:27])[CH:24]=[CH:23][C:22]=1[N+:28]([O-:30])=[O:29].O>C1COCC1>[F:27][C:25]1[CH:26]=[CH:21][C:22]([N+:28]([O-:30])=[O:29])=[C:23]([O:8][CH2:7][CH2:6][C:5]2[CH:9]=[CH:10][CH:11]=[C:3]([C:2]([F:12])([F:13])[F:1])[CH:4]=2)[CH:24]=1"]}
{"input": "CNC.O=C1SC(=CC2=CC=C3C(=C2)C=NN3CC2=CC=C(Cl)C=C2C(F)(F)F)C(=O)N1C[C@@H](O)CN1CCCC1", "output": "CN(C)C[C@H](O)CN1C(=O)SC(=CC2=CC=C3C(=C2)C=NN3CC2=CC=C(Cl)C=C2C(F)(F)F)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:34]=[CH:33][C:5]([CH2:6][N:7]2[C:15]3[C:10](=[CH:11][C:12]([CH:16]=[C:17]4[S:21][C:20](=[O:22])[N:19]([CH2:23][C@@H:24]([OH:31])[CH2:25][N:26]5[CH2:30]CC[CH2:27]5)[C:18]4=[O:32])=[CH:13][CH:14]=3)[CH:9]=[N:8]2)=[C:4]([C:35]([F:38])([F:37])[F:36])[CH:3]=1.CNC>>[Cl:1][C:2]1[CH:34]=[CH:33][C:5]([CH2:6][N:7]2[C:15]3[C:10](=[CH:11][C:12]([CH:16]=[C:17]4[S:21][C:20](=[O:22])[N:19]([CH2:23][C@@H:24]([OH:31])[CH2:25][N:26]([CH3:30])[CH3:27])[C:18]4=[O:32])=[CH:13][CH:14]=3)[CH:9]=[N:8]2)=[C:4]([C:35]([F:37])([F:36])[F:38])[CH:3]=1"]}
{"input": "BrC=C1C2=CC=CC=C2CCC2=CC=CC=C12.CC1=C(NS(C)(=O)=O)C=CC=C1B1OC(C)(C)C(C)(C)O1", "output": "CC1=C(C=C2C3=CC=CC=C3CCC3=CC=CC=C23)C=CC=C1NS(C)(=O)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[C:7](B2OC(C)(C)C(C)(C)O2)=[CH:6][CH:5]=[CH:4][C:3]=1[NH:17][S:18]([CH3:21])(=[O:20])=[O:19].Br[CH:23]=[C:24]1[C:30]2[CH:31]=[CH:32][CH:33]=[CH:34][C:29]=2[CH2:28][CH2:27][C:26]2[CH:35]=[CH:36][CH:37]=[CH:38][C:25]1=2>>[CH:35]1[C:26]2[CH2:27][CH2:28][C:29]3[CH:34]=[CH:33][CH:32]=[CH:31][C:30]=3[C:24](=[CH:23][C:7]3[C:2]([CH3:1])=[C:3]([NH:17][S:18]([CH3:21])(=[O:19])=[O:20])[CH:4]=[CH:5][CH:6]=3)[C:25]=2[CH:38]=[CH:37][CH:36]=1"]}
{"input": "CC(=O)O.Cl.N.NC1=NC2=C(N)C=CC=C2S1.O.[K+].[Na+].[OH-]", "output": "NC1=CC=CC(S)=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:7]2[N:8]=C(N)[S:10][C:6]=2[CH:5]=[CH:4][CH:3]=1.[OH-].[K+].[OH-].[Na+].N.Cl>C(O)(=O)C.O>[NH2:1][C:2]1[C:7]([NH2:8])=[C:6]([SH:10])[CH:5]=[CH:4][CH:3]=1"]}
{"input": "CC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N=C1NN.CN1CCN(CCCC(=O)C(=O)O)CC1", "output": "CC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N=C1NN=C(CCCN1CCN(C)CC1)C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:11]=[C:10]([NH:12][NH2:13])[CH:9]([CH3:14])[N:8]=[C:7]([C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=3)[C:6]=2[CH:21]=1.[CH3:22][N:23]1[CH2:28][CH2:27][N:26]([CH2:29][CH2:30][CH2:31][C:32](=O)[C:33]([OH:35])=[O:34])[CH2:25][CH2:24]1>>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:11]=[C:10]([NH:12][N:13]=[C:32]([C:33]([OH:35])=[O:34])[CH2:31][CH2:30][CH2:29][N:26]3[CH2:27][CH2:28][N:23]([CH3:22])[CH2:24][CH2:25]3)[CH:9]([CH3:14])[N:8]=[C:7]([C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=3)[C:6]=2[CH:21]=1"]}
{"input": "CO.O.O=C(N[C@H]1CC[C@@H](O)C2=CC=C(F)C=C21)C(F)(F)F.[Na+].[OH-]", "output": "N[C@H]1CC[C@@H](O)C2=CC=C(F)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["FC(F)(F)C([NH:5][C@@H:6]1[C:15]2[C:10](=[CH:11][CH:12]=[C:13]([F:16])[CH:14]=2)[C@H:9]([OH:17])[CH2:8][CH2:7]1)=O.[OH-].[Na+]>CO.O>[NH2:5][C@@H:6]1[C:15]2[C:10](=[CH:11][CH:12]=[C:13]([F:16])[CH:14]=2)[C@H:9]([OH:17])[CH2:8][CH2:7]1"]}
{"input": "CC1=CC(C)(C)NC2=CC=C(OS(=O)(=O)C(F)(F)F)C=C12.COC1=CC=C(OC)C(B(O)O)=C1.SCCC1=CC=CC=C1", "output": "COC1=CC=C(OC)C(C2=CC=C3NC(C)(C)C=C(CSCCC4=CC=CC=C4)C3=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:21])[CH:11]=[C:10]([CH3:12])[C:9]2[C:4](=[CH:5][CH:6]=[C:7](OS(C(F)(F)F)(=O)=O)[CH:8]=2)[NH:3]1.[CH3:22][O:23][C:24]1[CH:29]=[CH:28][C:27]([O:30][CH3:31])=[CH:26][C:25]=1B(O)O.[C:35]1([CH2:41][CH2:42][SH:43])[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=1>>[CH3:22][O:23][C:24]1[CH:29]=[CH:28][C:27]([O:30][CH3:31])=[CH:26][C:25]=1[C:7]1[CH:8]=[C:9]2[C:4](=[CH:5][CH:6]=1)[NH:3][C:2]([CH3:1])([CH3:21])[CH:11]=[C:10]2[CH2:12][S:43][CH2:42][CH2:41][C:35]1[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=1"]}
{"input": "C1CCOC1.CI.CN(C)C=O.COC1=CC=C(N(C(=O)CN2C(=O)C(CC3=CN(C(=O)OC(C)(C)C)C4=CC=CC=C34)C(=O)N(C3=CC=CC=C3)C3=CC=CC=C32)C(C)C)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.[Na+]", "output": "COC1=CC=C(N(C(=O)CN2C(=O)C(C)(CC3=CN(C)C4=CC=CC=C34)C(=O)N(C3=CC=CC=C3)C3=CC=CC=C32)C(C)C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([N:8]1[C:16]2[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=2)[C:10]([CH2:17][CH:18]2[C:24](=[O:25])[N:23]([CH2:26][C:27]([N:29]([CH:38]([CH3:40])[CH3:39])[C:30]3[CH:35]=[CH:34][C:33]([O:36][CH3:37])=[CH:32][CH:31]=3)=[O:28])[C:22]3[CH:41]=[CH:42][CH:43]=[CH:44][C:21]=3[N:20]([C:45]3[CH:50]=[CH:49][CH:48]=[CH:47][CH:46]=3)[C:19]2=[O:51])=[CH:9]1)(OC(C)(C)C)=O.[CH3:52][Si]([N-][Si](C)(C)C)(C)C.[Na+].CI>CN(C=O)C.C1COCC1>[CH3:1][N:8]1[C:16]2[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=2)[C:10]([CH2:17][C:18]2([CH3:52])[C:24](=[O:25])[N:23]([CH2:26][C:27]([N:29]([CH:38]([CH3:39])[CH3:40])[C:30]3[CH:31]=[CH:32][C:33]([O:36][CH3:37])=[CH:34][CH:35]=3)=[O:28])[C:22]3[CH:41]=[CH:42][CH:43]=[CH:44][C:21]=3[N:20]([C:45]3[CH:46]=[CH:47][CH:48]=[CH:49][CH:50]=3)[C:19]2=[O:51])=[CH:9]1"]}
{"input": "C1CCOC1.CCO.CCOC(CC1=CC=C(C#N)C=C1[N+](=O)[O-])(C(N)=O)C1=CC=C(OC)C=C1F.[Pd]", "output": "CCOC(CC1=CC=C(C#N)C=C1N)(C(N)=O)C1=CC=C(OC)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH:25]=[CH:24][C:6]([CH2:7][C:8]([O:21][CH2:22][CH3:23])([C:12]2[CH:17]=[CH:16][C:15]([O:18][CH3:19])=[CH:14][C:13]=2[F:20])[C:9]([NH2:11])=[O:10])=[C:5]([N+:26]([O-])=O)[CH:4]=1)#[N:2]>C1COCC1.C(O)C.[Pd]>[NH2:26][C:5]1[CH:4]=[C:3]([C:1]#[N:2])[CH:25]=[CH:24][C:6]=1[CH2:7][C:8]([O:21][CH2:22][CH3:23])([C:12]1[CH:17]=[CH:16][C:15]([O:18][CH3:19])=[CH:14][C:13]=1[F:20])[C:9]([NH2:11])=[O:10]"]}
{"input": "O=C(O)CC1=CC(O)=CC(C(F)(F)F)=C1.O=S(=O)(C1=CC=CC=C1)C1=CC=C(F)C(F)=C1", "output": "O=C(O)CC1=CC(OC2=CC=C(S(=O)(=O)C3=CC=CC=C3)C=C2F)=CC(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:3]=[C:4]([CH2:12][C:13]([OH:15])=[O:14])[CH:5]=[C:6]([C:8]([F:11])([F:10])[F:9])[CH:7]=1.[C:16]1([S:22]([C:25]2[CH:30]=[CH:29][C:28](F)=[C:27]([F:32])[CH:26]=2)(=[O:24])=[O:23])[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1>>[F:32][C:27]1[CH:26]=[C:25]([S:22]([C:16]2[CH:17]=[CH:18][CH:19]=[CH:20][CH:21]=2)(=[O:23])=[O:24])[CH:30]=[CH:29][C:28]=1[O:1][C:2]1[CH:3]=[C:4]([CH2:12][C:13]([OH:15])=[O:14])[CH:5]=[C:6]([C:8]([F:9])([F:10])[F:11])[CH:7]=1"]}
{"input": "C1CCOC1.CCCCCC.CCOC(C)=O.CCOCC.CC[Mg]Br.O=CC1=CC=C(F)C(F)=C1", "output": "CCC(O)C1=CC=C(F)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[F:10])[CH:5]=[O:6].[CH2:11]([Mg]Br)[CH3:12].C1COCC1.CCCCCC.CCOC(C)=O>C(OCC)C>[F:1][C:2]1[CH:3]=[C:4]([CH:5]([OH:6])[CH2:11][CH3:12])[CH:7]=[CH:8][C:9]=1[F:10]"]}
{"input": "CCO.COC1=CC=C(N=C=S)C=C1.[N-]=[N+]=[N-].[Na+]", "output": "COC1=CC=C(N2NN=NC2=S)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([N:9]=[C:10]=[S:11])=[CH:5][CH:4]=1.[N-:12]=[N+:13]=[N-:14].[Na+]>C(O)C>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([N:9]2[C:10](=[S:11])[N:12]=[N:13][NH:14]2)=[CH:7][CH:8]=1"]}
{"input": "BrCC1=CC=CC=C1.CC1=NN(C2=CC(C#N)=CC=N2)C(O)=C1.CN(C)C=O.O.O=C([O-])[O-].[K+]", "output": "CC1=NN(C2=CC(C#N)=CC=N2)C(OCC2=CC=CC=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[N:6]([C:7]2[CH:12]=[C:11]([C:13]#[N:14])[CH:10]=[CH:9][N:8]=2)[N:5]=[C:4]([CH3:15])[CH:3]=1.C([O-])([O-])=O.[K+].[K+].[CH2:22](Br)[C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1.O>CN(C=O)C>[CH2:22]([O:1][C:2]1[N:6]([C:7]2[CH:12]=[C:11]([C:13]#[N:14])[CH:10]=[CH:9][N:8]=2)[N:5]=[C:4]([CH3:15])[CH:3]=1)[C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1"]}
{"input": "CC(C)C1=CC(C=O)=CC(C(C)C)=C1O.CC1=CC=CC=C1.O=C=NS(=O)(=O)Cl", "output": "CC(C)C1=CC(C=O)=CC(C(C)C)=C1OS(N)(=O)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(=O)=[N:2][S:3](Cl)(=[O:5])=[O:4].[CH:8]([C:11]1[CH:12]=[C:13]([CH:16]=[C:17]([CH:20]([CH3:22])[CH3:21])[C:18]=1[OH:19])[CH:14]=[O:15])([CH3:10])[CH3:9]>C1(C)C=CC=CC=1>[S:3](=[O:4])(=[O:5])([O:19][C:18]1[C:17]([CH:20]([CH3:22])[CH3:21])=[CH:16][C:13]([CH:14]=[O:15])=[CH:12][C:11]=1[CH:8]([CH3:10])[CH3:9])[NH2:2]"]}
{"input": "CC1=C(SC#N)SC(NC(=O)N(C2CCCCC2)C2CCCCC2)=N1.ClCCN1CCOCC1", "output": "CC1=C(SCCN2CCOCC2)SC(NC(=O)N(C2CCCCC2)C2CCCCC2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([N:7]([CH:20]2[CH2:25][CH2:24][CH2:23][CH2:22][CH2:21]2)[C:8]([NH:10][C:11]2[S:12][C:13]([S:17]C#N)=[C:14]([CH3:16])[N:15]=2)=[O:9])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.Cl[CH2:27][CH2:28][N:29]1[CH2:34][CH2:33][O:32][CH2:31][CH2:30]1>>[CH:20]1([N:7]([CH:1]2[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]2)[C:8]([NH:10][C:11]2[S:12][C:13]([S:17][CH2:27][CH2:28][N:29]3[CH2:34][CH2:33][O:32][CH2:31][CH2:30]3)=[C:14]([CH3:16])[N:15]=2)=[O:9])[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]1"]}
{"input": "CC1=CC=C(NN)C=C1.CC1CCC(=O)CC1.CCO.Cl", "output": "CC1=CC=C2NC3=C(CC(C)CC3)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[CH3:2][C:3]1[CH:8]=[CH:7][C:6]([NH:9]N)=[CH:5][CH:4]=1.[CH3:11][CH:12]1[CH2:17][CH2:16][C:15](=O)[CH2:14][CH2:13]1>C(O)C>[CH3:2][CH:3]1[CH2:8][C:7]2[C:16]3[C:15](=[CH:14][CH:13]=[C:12]([CH3:11])[CH:17]=3)[NH:9][C:6]=2[CH2:5][CH2:4]1"]}
{"input": "CC1=CC=C(S(=O)(=O)OCC2=NOC([C@H](CCCC3CCCCC3)CC(=O)OC(C)(C)C)=N2)C=C1.NC1CCC1", "output": "CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C1=NC(CNC2CCC2)=NO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([CH2:7][CH2:8][CH2:9][C@@H:10]([C:19]2[O:23][N:22]=[C:21]([CH2:24]OS(C3C=CC(C)=CC=3)(=O)=O)[N:20]=2)[CH2:11][C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[CH:36]1([NH2:40])[CH2:39][CH2:38][CH2:37]1>>[CH:36]1([NH:40][CH2:24][C:21]2[N:20]=[C:19]([C@H:10]([CH2:9][CH2:8][CH2:7][CH:1]3[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]3)[CH2:11][C:12]([O:14][C:15]([CH3:17])([CH3:18])[CH3:16])=[O:13])[O:23][N:22]=2)[CH2:39][CH2:38][CH2:37]1"]}
{"input": "C1CCOC1.CC(=O)O.C[Si](C)(C)[Si](C)(C)C.NN.O.O=C1CCC2=C1C=CS2.S=C=NC1=CC(Cl)=CC(Cl)=C1.[LiH]", "output": "ClC1=CC(Cl)=CC(NC2=NNC3=C2CC2=C3C=CS2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[S:1]1[CH:5]=[CH:4][C:3]2[C:6](=O)[CH2:7][CH2:8][C:2]1=2.[Cl:10][C:11]1[CH:16]=[C:15]([N:17]=[C:18]=S)[CH:14]=[C:13]([Cl:20])[CH:12]=1.C[Si](C)(C)[Si](C)(C)C.[Li].O.[NH2:31][NH2:32]>C1COCC1.O.C(O)(=O)C>[Cl:10][C:11]1[CH:16]=[C:15]([NH:17][C:18]2[C:7]3[CH2:8][C:2]4[S:1][CH:5]=[CH:4][C:3]=4[C:6]=3[NH:32][N:31]=2)[CH:14]=[C:13]([Cl:20])[CH:12]=1"]}
{"input": "CCCCCCCCCCCCCCCCCC(=O)C1=CC(C(=O)OCC)=CC=C1O.CCO.Cl.[BH4-].[Na+]", "output": "CCCCCCCCCCCCCCCCCC(O)C1=CC(C(=O)OCC)=CC=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:12]=[CH:11][C:5]([C:6]([O:8][CH2:9][CH3:10])=[O:7])=[CH:4][C:3]=1[C:13](=[O:31])[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH3:30].[BH4-].[Na+].Cl>C(O)C>[OH:1][C:2]1[CH:12]=[CH:11][C:5]([C:6]([O:8][CH2:9][CH3:10])=[O:7])=[CH:4][C:3]=1[CH:13]([OH:31])[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH3:30]"]}
{"input": "COC1=N[C@@H](C(C)C)C(OC)=NC1.FC1=CC(F)=C(CBr)C=C1F", "output": "COC1=N[C@H](CC2=CC(F)=C(F)C=C2F)C(OC)=N[C@H]1C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[C@H:4]([CH:11]([CH3:13])[CH3:12])[N:5]=[C:6]([O:9][CH3:10])[CH2:7][N:8]=1.[F:14][C:15]1[CH:22]=[C:21]([F:23])[C:20]([F:24])=[CH:19][C:16]=1[CH2:17]Br>>[CH3:1][O:2][C:3]1[C@H:4]([CH:11]([CH3:13])[CH3:12])[N:5]=[C:6]([O:9][CH3:10])[C@@H:7]([CH2:17][C:16]2[CH:19]=[C:20]([F:24])[C:21]([F:23])=[CH:22][C:15]=2[F:14])[N:8]=1"]}
{"input": "Br[Mg]CCCC1=CC=CC=C1.O=CC1=C(Br)SC=C1", "output": "OC(CCCC1=CC=CC=C1)C1=C(Br)SC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[S:3][CH:4]=[CH:5][C:6]=1[CH:7]=[O:8].[C:9]1([CH2:15][CH2:16][CH2:17][Mg]Br)[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1>>[Br:1][C:2]1[S:3][CH:4]=[CH:5][C:6]=1[CH:7]([OH:8])[CH2:17][CH2:16][CH2:15][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1"]}
{"input": "CC(=O)OC(C)=O.CCOP(=O)(OCC)C(C#N)=CC1=CC=C(OC(C)=O)C(OC(C)=O)=C1.[H][H].[Pd]", "output": "CCOP(=O)(OCC)C(C#N)CC1=CC=C(OC(C)=O)C(OC(C)=O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:4][C:5]1[CH:6]=[C:7]([CH:15]=[C:16]([P:19]([O:24][CH2:25][CH3:26])([O:21][CH2:22][CH3:23])=[O:20])[C:17]#[N:18])[CH:8]=[CH:9][C:10]=1[O:11][C:12](=[O:14])[CH3:13])(=[O:3])[CH3:2].[H][H]>C(OC(=O)C)(=O)C.[Pd]>[C:1]([O:4][C:5]1[CH:6]=[C:7]([CH2:15][CH:16]([P:19]([O:24][CH2:25][CH3:26])([O:21][CH2:22][CH3:23])=[O:20])[C:17]#[N:18])[CH:8]=[CH:9][C:10]=1[O:11][C:12](=[O:14])[CH3:13])(=[O:3])[CH3:2]"]}
{"input": "CC(=O)OCCCC(C1=CC=CC=C1C)C1=CC=CC=C1C.O.[O-][I+2]([O-])O", "output": "CC1=CC=CC=C1C(CCCI)C1=CC=CC=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O[CH2:5][CH2:6][CH2:7][CH:8]([C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=1[CH3:22])[C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[CH3:15])(=O)C.O.[I:24](O)(=O)=O>>[C:10]1([CH3:15])[CH:11]=[CH:12][CH:13]=[CH:14][C:9]=1[CH:8]([C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=1[CH3:22])[CH2:7][CH2:6][CH2:5][I:24]"]}
{"input": "CC1=NC(C(=O)N2CC3CCCC3C2CO)=C(C2=CC=C(F)C=C2)S1.ClC1=NC2=CC=CC=C2O1", "output": "CC1=NC(C(=O)N2CC3CCCC3C2COC2=NC3=CC=CC=C3O2)=C(C2=CC=C(F)C=C2)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[S:12][C:11]([CH3:13])=[N:10][C:9]=2[C:14]([N:16]2[CH2:20][CH:19]3[CH2:21][CH2:22][CH2:23][CH:18]3[CH:17]2[CH2:24][OH:25])=[O:15])=[CH:4][CH:3]=1.Cl[C:27]1[O:28][C:29]2[CH:35]=[CH:34][CH:33]=[CH:32][C:30]=2[N:31]=1>>[O:28]1[C:29]2[CH:35]=[CH:34][CH:33]=[CH:32][C:30]=2[N:31]=[C:27]1[O:25][CH2:24][CH:17]1[CH:18]2[CH2:23][CH2:22][CH2:21][CH:19]2[CH2:20][N:16]1[C:14]([C:9]1[N:10]=[C:11]([CH3:13])[S:12][C:8]=1[C:5]1[CH:6]=[CH:7][C:2]([F:1])=[CH:3][CH:4]=1)=[O:15]"]}
{"input": "CC(=O)Cl.CO.CO[C@@]1(C2=CC=C(Cl)C(CC3=CC=C(OCC(F)(F)F)C=C3)=C2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1", "output": "CO[C@@]1(C2=CC=C(Cl)C(CC3=CC=C(OCC(F)(F)F)C=C3)=C2)O[C@H](CO)[C@@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C@H:9]1[C@H:14]([O:15][CH2:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[C@@H:13]([O:23][CH2:24][C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)[C@@:12]([C:33]2[CH:38]=[CH:37][C:36]([Cl:39])=[C:35]([CH2:40][C:41]3[CH:46]=[CH:45][C:44]([O:47][CH2:48][C:49]([F:52])([F:51])[F:50])=[CH:43][CH:42]=3)[CH:34]=2)([O:31][CH3:32])[O:11][C@@H:10]1[CH2:53][O:54][Si](C(C)(C)C)(C)C)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(Cl)(=O)C>CO>[CH2:1]([O:8][C@H:9]1[C@H:14]([O:15][CH2:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[C@@H:13]([O:23][CH2:24][C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)[C@@:12]([C:33]2[CH:38]=[CH:37][C:36]([Cl:39])=[C:35]([CH2:40][C:41]3[CH:42]=[CH:43][C:44]([O:47][CH2:48][C:49]([F:51])([F:52])[F:50])=[CH:45][CH:46]=3)[CH:34]=2)([O:31][CH3:32])[O:11][C@@H:10]1[CH2:53][OH:54])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "CC(C)=O.Cl.NS(=O)(=O)C1CCCC1.O=C=NC1=CC=C(Br)C=C1.[Na+].[OH-]", "output": "O=C(NC1=CC=C(Br)C=C1)NS(=O)(=O)C1CCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([S:6]([NH2:9])(=[O:8])=[O:7])[CH2:5][CH2:4][CH2:3][CH2:2]1.[OH-].[Na+].[Br:12][C:13]1[CH:18]=[CH:17][C:16]([N:19]=[C:20]=[O:21])=[CH:15][CH:14]=1.Cl>CC(C)=O>[Br:12][C:13]1[CH:18]=[CH:17][C:16]([NH:19][C:20]([NH:9][S:6]([CH:1]2[CH2:5][CH2:4][CH2:3][CH2:2]2)(=[O:8])=[O:7])=[O:21])=[CH:15][CH:14]=1"]}
{"input": "C1COCCO1.CC(Br)C1=CC=C(C(=O)C2=CC=C(Cl)S2)C=C1.O.[C-]#N.[Na+]", "output": "CC(C#N)C1=CC=C(C(=O)C2=CC=C(Cl)S2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[S:6][C:5]([C:7]([C:9]2[CH:14]=[CH:13][C:12]([CH:15](Br)[CH3:16])=[CH:11][CH:10]=2)=[O:8])=[CH:4][CH:3]=1.[C-:18]#[N:19].[Na+].O>O1CCOCC1>[Cl:1][C:2]1[S:6][C:5]([C:7]([C:9]2[CH:14]=[CH:13][C:12]([CH:15]([CH3:16])[C:18]#[N:19])=[CH:11][CH:10]=2)=[O:8])=[CH:4][CH:3]=1"]}
{"input": "C1COCCO1.CC1=CC=C(S(=O)(=O)N2C=C(I)C3=C(NCC4=CC=CC=C4)N=C(Cl)N=C32)C=C1.Cl[Pd](Cl)([PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C([O-])[O-].OB(O)C1=CC=NC=C1.[Na+]", "output": "CC1=CC=C(S(=O)(=O)N2C=C(C3=CC=NC=C3)C3=C(NCC4=CC=CC=C4)N=C(Cl)N=C32)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH:8][C:9]1[C:10]2[C:18](I)=[CH:17][N:16]([S:20]([C:23]3[CH:29]=[CH:28][C:26]([CH3:27])=[CH:25][CH:24]=3)(=[O:22])=[O:21])[C:11]=2[N:12]=[C:13]([Cl:15])[N:14]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[N:30]1[CH:35]=[CH:34][C:33](B(O)O)=[CH:32][CH:31]=1.C([O-])([O-])=O.[Na+].[Na+]>O1CCOCC1.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>[CH2:1]([NH:8][C:9]1[C:10]2[C:18]([C:33]3[CH:34]=[CH:35][N:30]=[CH:31][CH:32]=3)=[CH:17][N:16]([S:20]([C:23]3[CH:29]=[CH:28][C:26]([CH3:27])=[CH:25][CH:24]=3)(=[O:22])=[O:21])[C:11]=2[N:12]=[C:13]([Cl:15])[N:14]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "C1CCOC1.CCOC(=O)C1=C(C2=CC=CC=C2C(C)C)C2=CC(OCCCCN3CCOCC3)=CC=C2N1CCCOC1=CC=CC2=CC=CC=C12.CO.[Na+].[OH-]", "output": "CC(C)C1=CC=CC=C1C1=C(C(=O)O)N(CCCOC2=CC=CC3=CC=CC=C23)C2=CC=C(OCCCCN3CCOCC3)C=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[C:10]1[C:18]2[C:13](=[CH:14][CH:15]=[C:16]([O:19][CH2:20][CH2:21][CH2:22][CH2:23][N:24]3[CH2:29][CH2:28][O:27][CH2:26][CH2:25]3)[CH:17]=2)[N:12]([CH2:30][CH2:31][CH2:32][O:33][C:34]2[C:43]3[C:38](=[CH:39][CH:40]=[CH:41][CH:42]=3)[CH:37]=[CH:36][CH:35]=2)[C:11]=1[C:44]([O:46]CC)=[O:45])([CH3:3])[CH3:2].[OH-].[Na+]>O1CCCC1.CO>[CH:1]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[C:10]1[C:18]2[C:13](=[CH:14][CH:15]=[C:16]([O:19][CH2:20][CH2:21][CH2:22][CH2:23][N:24]3[CH2:25][CH2:26][O:27][CH2:28][CH2:29]3)[CH:17]=2)[N:12]([CH2:30][CH2:31][CH2:32][O:33][C:34]2[C:43]3[C:38](=[CH:39][CH:40]=[CH:41][CH:42]=3)[CH:37]=[CH:36][CH:35]=2)[C:11]=1[C:44]([OH:46])=[O:45])([CH3:3])[CH3:2]"]}
{"input": "CC(C)=O.CSC1=CC(N2C=CC=CC2=O)=CC=C1N1C=NC(CNC(=O)C2=CC=C(Cl)S2)=C1.O=C(OO)C1=CC=CC(Cl)=C1", "output": "CS(=O)C1=CC(N2C=CC=CC2=O)=CC=C1N1C=NC(CNC(=O)C2=CC=C(Cl)S2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[S:6][C:5]([C:7]([NH:9][CH2:10][C:11]2[N:12]=[CH:13][N:14]([C:16]3[CH:21]=[CH:20][C:19]([N:22]4[CH:27]=[CH:26][CH:25]=[CH:24][C:23]4=[O:28])=[CH:18][C:17]=3[S:29][CH3:30])[CH:15]=2)=[O:8])=[CH:4][CH:3]=1.C1C=C(Cl)C=C(C(OO)=[O:39])C=1>CC(C)=O>[Cl:1][C:2]1[S:6][C:5]([C:7]([NH:9][CH2:10][C:11]2[N:12]=[CH:13][N:14]([C:16]3[CH:21]=[CH:20][C:19]([N:22]4[CH:27]=[CH:26][CH:25]=[CH:24][C:23]4=[O:28])=[CH:18][C:17]=3[S:29]([CH3:30])=[O:39])[CH:15]=2)=[O:8])=[CH:4][CH:3]=1"]}
{"input": "CCN(CC)CC.CCOCC.ClC1=CC=C(OCC2CCC=CO2)C(Cl)=C1.O=P(Cl)(Cl)Cl.OC(CBr)C1=CC=C(Cl)C=C1", "output": "ClC1=CC=C(C(CBr)O[C@H]2CCC[C@H](COC3=CC=C(Cl)C=C3Cl)O2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][CH2:2][CH:3]([OH:11])[C:4]1[CH:9]=[CH:8][C:7]([Cl:10])=[CH:6][CH:5]=1.[Cl:12][C:13]1[CH:26]=[C:25]([Cl:27])[CH:24]=[CH:23][C:14]=1[O:15][CH2:16][CH:17]1[CH2:22][CH2:21][CH:20]=[CH:19][O:18]1>C(OCC)C.O=P(Cl)(Cl)Cl.C(N(CC)CC)C>[Cl:12][C:13]1[CH:26]=[C:25]([Cl:27])[CH:24]=[CH:23][C:14]=1[O:15][CH2:16][C@@H:17]1[O:18][C@@H:19]([O:11][CH:3]([C:4]2[CH:9]=[CH:8][C:7]([Cl:10])=[CH:6][CH:5]=2)[CH2:2][Br:1])[CH2:20][CH2:21][CH2:22]1"]}
{"input": "CC(C)(C)OC(=O)NC1CNC2=CC=C(Cl)C=C2C1.N#CC1=CC=C2NC[C@@H](NS(=O)(=O)C3=CC=CC=C3)CC2=C1", "output": "O=S(=O)(NC1CNC2=CC=C(Cl)C=C2C1)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[NH:8][CH2:7][CH:6]([NH:12]C(=O)OC(C)(C)C)[CH2:5]2.C(C1C=C2C(=CC=1)NC[C@@H](N[S:33]([C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1)(=[O:35])=[O:34])C2)#N>>[Cl:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[NH:8][CH2:7][CH:6]([NH:12][S:33]([C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1)(=[O:35])=[O:34])[CH2:5]2"]}
{"input": "CCOC(=O)CCBr.CN(C)C=O.O=C(O)C1=CC=CC(S)=C1.O=C([O-])[O-].[K+]", "output": "CCOC(=O)CCSC1=CC=CC(C(=O)O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[SH:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][CH:10]=1)[C:5]([OH:7])=[O:6].C(=O)([O-])[O-].[K+].[K+].Br[CH2:18][CH2:19][C:20]([O:22][CH2:23][CH3:24])=[O:21]>CN(C=O)C>[CH2:23]([O:22][C:20](=[O:21])[CH2:19][CH2:18][S:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][CH:10]=1)[C:5]([OH:7])=[O:6])[CH3:24]"]}
{"input": "CCCCCC.CCOCC.O.O=C(O)C1(NC2=CC=CC=C2)CCN(CCC2=CC=CC=C2)CC1", "output": "CCCCC(=O)C1(NC2=CC=CC=C2)CCN(CCC2=CC=CC=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([NH:7][C:8]2([C:22](O)=[O:23])[CH2:13][CH2:12][N:11]([CH2:14][CH2:15][C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)[CH2:10][CH2:9]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.O(CC)CC.O.[CH3:31][CH2:32][CH2:33][CH2:34]CC>>[C:1]1([NH:7][C:8]2([C:22](=[O:23])[CH2:31][CH2:32][CH2:33][CH3:34])[CH2:13][CH2:12][N:11]([CH2:14][CH2:15][C:16]3[CH:17]=[CH:18][CH:19]=[CH:20][CH:21]=3)[CH2:10][CH2:9]2)[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1"]}
{"input": "CC#N.CCN1CCOCC1.CSCC[C@H](N)C(=O)NCC1=CC=CC=C1.ClCCl.O=C(CN1CCC[C@H]1C(=O)O)C1=CC=C(C2=CC=CC=C2)C=C1", "output": "CSCC[C@H](N)C(=O)N(CC1=CC=CC=C1)C(=O)[C@@H]1CCCN1CC(=O)C1=CC=C(C2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)[CH:6]=[CH:5][C:4]([C:7](=[O:17])[CH2:8][N:9]2[CH2:16][CH2:15][CH2:14][C@H:10]2[C:11](O)=[O:12])=[CH:3][CH:2]=1.C(N1CCOCC1)C.ClCCl.[CH2:35]([NH:42][C:43](=[O:50])[C@H:44]([CH2:46][CH2:47][S:48][CH3:49])[NH2:45])[C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1>C(#N)C>[C:1]1([C:18]2[CH:19]=[CH:20][CH:21]=[CH:22][CH:23]=2)[CH:2]=[CH:3][C:4]([C:7](=[O:17])[CH2:8][N:9]2[CH2:16][CH2:15][CH2:14][C@H:10]2[C:11]([N:42]([CH2:35][C:36]2[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=2)[C:43](=[O:50])[C@H:44]([CH2:46][CH2:47][S:48][CH3:49])[NH2:45])=[O:12])=[CH:5][CH:6]=1"]}
{"input": "COC(=O)C1=CC=CC2=NC([C@H](C)NC(=O)OCC3=CC=CC=C3)=C(I)N12.OB(O)C1=CN=CC(F)=C1", "output": "COC(=O)C1=CC=CC2=NC([C@H](C)NC(=O)OCC3=CC=CC=C3)=C(C3=CN=CC(F)=C3)N12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9]([NH:11][C@H:12]([C:14]1[N:15]=[C:16]2[CH:21]=[CH:20][CH:19]=[C:18]([C:22]([O:24][CH3:25])=[O:23])[N:17]2[C:26]=1I)[CH3:13])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[F:28][C:29]1[CH:30]=[C:31](B(O)O)[CH:32]=[N:33][CH:34]=1>>[CH2:1]([O:8][C:9]([NH:11][C@H:12]([C:14]1[N:15]=[C:16]2[CH:21]=[CH:20][CH:19]=[C:18]([C:22]([O:24][CH3:25])=[O:23])[N:17]2[C:26]=1[C:31]1[CH:32]=[N:33][CH:34]=[C:29]([F:28])[CH:30]=1)[CH3:13])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "CC1=CN(C2=CC(C)=C(N)C(C=O)=C2)C=N1.CO.[BH4-].[Na+]", "output": "CC1=CN(C2=CC=C(N)C(C(C)O)=C2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:9](C)=[CH:8][C:7]([N:11]2[CH:15]=[C:14]([CH3:16])[N:13]=[CH:12]2)=[CH:6][C:3]=1[CH:4]=[O:5].[BH4-].[Na+].[CH3:19]O>>[NH2:1][C:2]1[CH:9]=[CH:8][C:7]([N:11]2[CH:15]=[C:14]([CH3:16])[N:13]=[CH:12]2)=[CH:6][C:3]=1[CH:4]([OH:5])[CH3:19]"]}
{"input": "CC#N.CCOC1=CC([C@@H]2CN(C)CC[C@@H]2NC(=O)C2=CC=C(NS(=O)(=O)C3=CC=C(C)C=C3)C=C2)=CC=C1OC.O=P(Cl)(Cl)Cl", "output": "CCOC1=CC2=C(C=C1OC)C(C1=CC=C(NS(=O)(=O)C3=CC=C(C)C=C3)C=C1)=N[C@H]1CCN(C)C[C@@H]21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]1[CH:5]=[C:6]([C@H:12]2[C@@H:17]([NH:18][C:19](=O)[C:20]3[CH:25]=[CH:24][C:23]([NH:26][S:27]([C:30]4[CH:35]=[CH:34][C:33]([CH3:36])=[CH:32][CH:31]=4)(=[O:29])=[O:28])=[CH:22][CH:21]=3)[CH2:16][CH2:15][N:14]([CH3:38])[CH2:13]2)[CH:7]=[CH:8][C:9]=1[O:10][CH3:11])[CH3:2]>P(Cl)(Cl)(Cl)=O.C(#N)C>[CH2:1]([O:3][C:4]1[C:9]([O:10][CH3:11])=[CH:8][C:7]2[C:19]([C:20]3[CH:25]=[CH:24][C:23]([NH:26][S:27]([C:30]4[CH:31]=[CH:32][C:33]([CH3:36])=[CH:34][CH:35]=4)(=[O:28])=[O:29])=[CH:22][CH:21]=3)=[N:18][C@@H:17]3[C@H:12]([C:6]=2[CH:5]=1)[CH2:13][N:14]([CH3:38])[CH2:15][CH2:16]3)[CH3:2]"]}
{"input": "C1CCOC1.CC(=O)N[Si](C)(C)C.CC(C)(C)OC(=O)CON=C(C(=O)O)C1=C(Cl)SC(NC=O)=N1.CC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1.CCOC(C)=O.CN(C)C=O.C[N+](C)=CCl.Cl.O.O=C([O-])O.O=P(Cl)(Cl)Cl.[Cl-].[Na+]", "output": "CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)OC(C)(C)C)C3=C(Cl)SC(NC=O)=N3)[C@H]2SC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["P(Cl)(Cl)([Cl:3])=O.[Cl:6][C:7]1[S:11][C:10]([NH:12][CH:13]=[O:14])=[N:9][C:8]=1[C:15](=[N:19][O:20][CH2:21][C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23])[C:16]([OH:18])=O.[CH3:29][N+:30]([CH3:33])=[CH:31][Cl:32].[Cl-].C[Si](C)(C)NC(=O)C.[NH2:43][CH:44]1[C:55](=[O:56])[N:46]2[C:47]([C:52]([OH:54])=[O:53])=[C:48]([CH3:51])[CH2:49][S:50][C@H:45]12.C(=O)(O)[O-].[Na+].Cl>C(OCC)(=O)C.O1CCCC1.O.CN(C)C=O>[CH3:29][N+:30]([CH3:33])=[CH:31][Cl:32].[Cl-:3].[Cl:6][C:7]1[S:11][C:10]([NH:12][CH:13]=[O:14])=[N:9][C:8]=1[C:15](=[N:19][O:20][CH2:21][C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23])[C:16]([NH:43][CH:44]1[C:55](=[O:56])[N:46]2[C:47]([C:52]([OH:54])=[O:53])=[C:48]([CH3:51])[CH2:49][S:50][C@H:45]12)=[O:18]"]}
{"input": "CC(C)(C)OC(=O)N1CC=C(C2=CC3=C(Cl)N=CN=C3N2)CC1.CCCCO.NC1=CN(C2=CC=CC=C2)C(=O)C=C1", "output": "CC(C)(C)OC(=O)N1CC=C(C2=CC3=C(NC4=CN(C5=CC=CC=C5)C(=O)C=C4)N=CN=C3N2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([N:8]1[CH2:13][CH:12]=[C:11]([C:14]2[NH:23][C:17]3[N:18]=[CH:19][N:20]=[C:21](Cl)[C:16]=3[CH:15]=2)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[NH2:24][C:25]1[CH:26]=[CH:27][C:28](=[O:37])[N:29]([C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=2)[CH:30]=1>C(O)CCC>[C:1]([O:5][C:6]([N:8]1[CH2:13][CH:12]=[C:11]([C:14]2[NH:23][C:17]3[N:18]=[CH:19][N:20]=[C:21]([NH:24][C:25]4[CH:26]=[CH:27][C:28](=[O:37])[N:29]([C:31]5[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=5)[CH:30]=4)[C:16]=3[CH:15]=2)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "CC1=CC(C)=CC(B(O)O)=C1.CC1=CC(Cl)=NC(N)=N1", "output": "CC1=CC(C)=CC(C2=CC(C)=NC(N)=N2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:7]=[C:6](Cl)[CH:5]=[C:4]([CH3:9])[N:3]=1.[CH3:10][C:11]1[CH:12]=[C:13](B(O)O)[CH:14]=[C:15]([CH3:17])[CH:16]=1>>[CH3:9][C:4]1[CH:5]=[C:6]([C:13]2[CH:14]=[C:15]([CH3:17])[CH:16]=[C:11]([CH3:10])[CH:12]=2)[N:7]=[C:2]([NH2:1])[N:3]=1"]}
{"input": "COC1=C(N(C)C)C=C(CC2=CN=C(N)N=C2N)C=C1N(C)C(C)=O.Cl", "output": "CNC1=CC(CC2=CN=C(N)N=C2N)=CC(N(C)C)=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:7]=[C:6]([NH2:8])[C:5]([CH2:9][C:10]2[CH:11]=[C:12]([N:23](C)[CH3:24])[C:13]([O:21][CH3:22])=[C:14]([CH:20]=2)[N:15]([CH3:19])[C:16](=O)C)=[CH:4][N:3]=1.Cl>>[NH2:1][C:2]1[N:7]=[C:6]([NH2:8])[C:5]([CH2:9][C:10]2[CH:11]=[C:12]([NH:23][CH3:24])[C:13]([O:21][CH3:22])=[C:14]([N:15]([CH3:19])[CH3:16])[CH:20]=2)=[CH:4][N:3]=1"]}
{"input": "COC1=CC=CC(CCN)=C1.Cl.N#C[O-].O.[K+]", "output": "COC1=CC=CC(CCNC(N)=O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH2:9][CH2:10][NH2:11])[CH:6]=[CH:7][CH:8]=1.Cl.[O-:13][C:14]#[N:15].[K+]>O>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH2:9][CH2:10][NH:11][C:14]([NH2:15])=[O:13])[CH:6]=[CH:7][CH:8]=1"]}
{"input": "ClCCl.N[C@@]1(C2=CC=CC(F)=C2F)CO[C@H](C(F)(F)F)[C@H]1CO.O=C(N=C=S)C1=CC=CC=C1.O=C([O-])O.[Na+]", "output": "O=C(NC(=S)N[C@@]1(C2=CC=CC(F)=C2F)CO[C@H](C(F)(F)F)[C@H]1CO)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([N:9]=[C:10]=[S:11])(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[NH2:12][C@@:13]1([C:24]2[CH:29]=[CH:28][CH:27]=[C:26]([F:30])[C:25]=2[F:31])[CH2:17][O:16][C@H:15]([C:18]([F:21])([F:20])[F:19])[C@H:14]1[CH2:22][OH:23].C(=O)(O)[O-].[Na+]>C(Cl)Cl>[F:31][C:25]1[C:26]([F:30])=[CH:27][CH:28]=[CH:29][C:24]=1[C@@:13]1([NH:12][C:10]([NH:9][C:1](=[O:8])[C:2]2[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=2)=[S:11])[C@H:14]([CH2:22][OH:23])[C@@H:15]([C:18]([F:21])([F:19])[F:20])[O:16][CH2:17]1"]}
{"input": "CC#N.CCN1C2=CC=CC=C2C(CS(=O)(=O)N2CCC(C(=O)OC)CC2)=CC1(C)C.CCO.COC(=O)C1CCNCC1.COC1=CC=C2C(=C1)N(C)C(C)(C)CC2CS(=O)(=O)Cl.ClC(Cl)Cl", "output": "COC(=O)C1CCN(S(=O)(=O)CC2CC(C)(C)N(C)C3=CC(OC)=CC=C32)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]([CH:5]1[CH2:10][CH2:9][N:8]([S:11]([CH2:14][C:15]2[C:24]3[C:19](=[CH:20][CH:21]=[CH:22][CH:23]=3)[N:18]([CH2:25]C)[C:17]([CH3:28])([CH3:27])[CH:16]=2)(=[O:13])=[O:12])[CH2:7][CH2:6]1)=[O:4].CN1C2C(=CC=[C:37]([O:40]C)C=2)C(CS(Cl)(=O)=O)CC1(C)C.COC(C1CCNCC1)=O.C(Cl)(Cl)Cl>C(#N)C.C(O)C>[CH3:1][O:2][C:3]([CH:5]1[CH2:10][CH2:9][N:8]([S:11]([CH2:14][CH:15]2[C:24]3[C:19](=[CH:20][C:21]([O:40][CH3:37])=[CH:22][CH:23]=3)[N:18]([CH3:25])[C:17]([CH3:27])([CH3:28])[CH2:16]2)(=[O:12])=[O:13])[CH2:7][CH2:6]1)=[O:4]"]}
{"input": "CC1=NC(CCl)=CS1.CN(C)C=O.COC(=O)OC1=CC(NC2=NC=NC3=CC(O)=C(OC)C=C23)=C(F)C=C1C.Cl.O=C([O-])[O-].[I-].[K+]", "output": "COC1=CC2=C(NC3=CC(O)=C(C)C=C3F)N=CN=C2C=C1OCC1=CSC(C)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[F:2][C:3]1[CH:22]=[C:21]([CH3:23])[C:20]([O:24]C(OC)=O)=[CH:19][C:4]=1[NH:5][C:6]1[C:15]2[C:10](=[CH:11][C:12]([OH:18])=[C:13]([O:16][CH3:17])[CH:14]=2)[N:9]=[CH:8][N:7]=1.Cl.[Cl:30][CH2:31][C:32]1[N:33]=[C:34]([CH3:37])[S:35][CH:36]=1.C(=O)([O-])[O-].[K+].[K+].[I-].[K+]>CN(C=O)C>[ClH:30].[F:2][C:3]1[CH:22]=[C:21]([CH3:23])[C:20]([OH:24])=[CH:19][C:4]=1[NH:5][C:6]1[C:15]2[C:10](=[CH:11][C:12]([O:18][CH2:31][C:32]3[N:33]=[C:34]([CH3:37])[S:35][CH:36]=3)=[C:13]([O:16][CH3:17])[CH:14]=2)[N:9]=[CH:8][N:7]=1"]}
{"input": "CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl.O=C(O)[C@@H]1CCN1C(=O)OCC1=CC=CC=C1", "output": "O=C(Cl)[C@@H]1CCN1C(=O)OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9]([N:11]1[CH2:14][CH2:13][C@H:12]1[C:15]([OH:17])=O)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(Cl)(=O)C([Cl:21])=O.CN(C=O)C>ClCCl>[CH2:1]([O:8][C:9]([N:11]1[CH2:14][CH2:13][C@H:12]1[C:15]([Cl:21])=[O:17])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "CC(=O)OC(C)=O.NC1=CC=C2N=CN=C(NC3=CC=CC(Cl)=C3)C2=C1", "output": "CC(=O)NC1=CC=C2N=CN=C(NC3=CC=CC(Cl)=C3)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]=[CH:7][N:6]=[C:5]2[NH:12][C:13]1[CH:18]=[CH:17][CH:16]=[C:15]([Cl:19])[CH:14]=1.[C:20](OC(=O)C)(=[O:22])[CH3:21]>>[C:20]([NH:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]=[CH:7][N:6]=[C:5]2[NH:12][C:13]1[CH:18]=[CH:17][CH:16]=[C:15]([Cl:19])[CH:14]=1)(=[O:22])[CH3:21]"]}
{"input": "C1=CC=[NH+]C=C1.CC1=CC=C2N=C(C(C)O)OC2=C1.O=[Cr](=O)([O-])Cl", "output": "CC(=O)C1=NC2=CC=C(C)C=C2O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:13]=[CH:12][C:5]2[N:6]=[C:7]([CH:9]([OH:11])[CH3:10])[O:8][C:4]=2[CH:3]=1.[Cr](Cl)([O-])(=O)=O.[NH+]1C=CC=CC=1>>[C:9]([C:7]1[O:8][C:4]2[CH:3]=[C:2]([CH3:1])[CH:13]=[CH:12][C:5]=2[N:6]=1)(=[O:11])[CH3:10]"]}
{"input": "CC1=CC=C(S(=O)(=O)O)C=C1.CC1=CC=CC=C1.CCCO.CCOC1=CC=C(C(=O)C(=O)O)C=C1.O", "output": "CCCOC(=O)C(=O)C1=CC=C(OCC)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]=[C:2]([C:6]1[CH:11]=[CH:10][C:9]([O:12][CH2:13][CH3:14])=[CH:8][CH:7]=1)[C:3]([OH:5])=[O:4].O.[C:16]1(C)[CH:21]=CC(S(O)(=O)=O)=C[CH:17]=1.C1(C)C=CC=CC=1.CCCO>O>[CH2:17]([O:4][C:3](=[O:5])[C:2]([C:6]1[CH:11]=[CH:10][C:9]([O:12][CH2:13][CH3:14])=[CH:8][CH:7]=1)=[O:1])[CH2:16][CH3:21]"]}
{"input": "C1=CC=NC=C1.COC1=CC=C(C=CC(=O)C2=C(O)C=C(OC)C=C2OC)C=C1.Cl.O=C(Cl)C1=CC=CN=C1", "output": "COC1=CC=C(C=CC(=O)C2=C(OC)C=C(OC)C=C2OC(=O)C2=CC=CN=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:19]=[C:18]([O:20][CH3:21])[CH:17]=[C:16]([O:22][CH3:23])[C:3]=1[C:4](=[O:15])[CH:5]=[CH:6][C:7]1[CH:12]=[CH:11][C:10]([O:13][CH3:14])=[CH:9][CH:8]=1.Cl.[C:25](Cl)(=[O:32])[C:26]1[CH:31]=[CH:30][CH:29]=[N:28][CH:27]=1>N1C=CC=CC=1>[CH3:23][O:22][C:16]1[CH:17]=[C:18]([O:20][CH3:21])[CH:19]=[C:2]([O:1][C:25](=[O:32])[C:26]2[CH:31]=[CH:30][CH:29]=[N:28][CH:27]=2)[C:3]=1[C:4](=[O:15])[CH:5]=[CH:6][C:7]1[CH:12]=[CH:11][C:10]([O:13][CH3:14])=[CH:9][CH:8]=1"]}
{"input": "CC(C)(O)CN.CN(C)C=O.O=C(NC1=CC=C(OC(F)(F)F)C=C1)C1=CC([N+](=O)[O-])=C(F)C=C1Cl.O=C([O-])[O-].[Cs+]", "output": "CC(C)(O)CNC1=CC(Cl)=C(C(=O)NC2=CC=C(OC(F)(F)F)C=C2)C=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][CH2:2][C:3]([CH3:6])([OH:5])[CH3:4].[F:7][C:8]([F:31])([F:30])[O:9][C:10]1[CH:15]=[CH:14][C:13]([NH:16][C:17](=[O:29])[C:18]2[CH:23]=[C:22]([N+:24]([O-:26])=[O:25])[C:21](F)=[CH:20][C:19]=2[Cl:28])=[CH:12][CH:11]=1.C([O-])([O-])=O.[Cs+].[Cs+]>CN(C=O)C>[F:30][C:8]([F:7])([F:31])[O:9][C:10]1[CH:15]=[CH:14][C:13]([NH:16][C:17](=[O:29])[C:18]2[CH:23]=[C:22]([N+:24]([O-:26])=[O:25])[C:21]([NH:1][CH2:2][C:3]([OH:5])([CH3:6])[CH3:4])=[CH:20][C:19]=2[Cl:28])=[CH:12][CH:11]=1"]}
{"input": "CC(=O)O.CC(C)(C)C1=CC=C(SC2=CC=CC=C2)C=C1.CC1=CC=CC=C1.CCOC(C)=O.O.O=S([O-])([O-])=S.OO.[Na+]", "output": "CC(C)(C)C1=CC=C(S(=O)C2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([S:7][C:8]2[CH:13]=[CH:12][C:11]([C:14]([CH3:17])([CH3:16])[CH3:15])=[CH:10][CH:9]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[OH:18]O.C1(C)C=CC=CC=1>C(O)(=O)C.O.O.O.O.O.S([O-])([O-])(=O)=S.[Na+].[Na+].O.C(OCC)(=O)C>[C:1]1([S:7]([C:8]2[CH:9]=[CH:10][C:11]([C:14]([CH3:17])([CH3:16])[CH3:15])=[CH:12][CH:13]=2)=[O:18])[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1"]}
{"input": "CCO.NCCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C1C=CC(=O)O1.[Na+].[OH-]", "output": "O=C(O)/C=C\\C(=O)NCCCCCCCCCCCCCCCCCCCCCC(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][C:23]([OH:25])=[O:24].[C:26]1(=[O:32])[O:31][C:29](=[O:30])[CH:28]=[CH:27]1>C(O)C.[OH-].[Na+]>[C:23]([CH2:22][CH2:21][CH2:20][CH2:19][CH2:18][CH2:17][CH2:16][CH2:15][CH2:14][CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][NH:1][C:26](=[O:32])/[CH:27]=[CH:28]\\[C:29]([OH:31])=[O:30])([OH:25])=[O:24]"]}
{"input": "CC#N.CC(C)(C)OC(=O)N1CCN(C(=O)CBr)CC1.COC(=O)C1=CC=C(O)C=C1Cl.O=C([O-])[O-].[K+]", "output": "COC(=O)C1=CC=C(OCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:12])[C:4]1[CH:9]=[CH:8][C:7]([OH:10])=[CH:6][C:5]=1[Cl:11].[C:13]([O:17][C:18]([N:20]1[CH2:25][CH2:24][N:23]([C:26](=[O:29])[CH2:27]Br)[CH2:22][CH2:21]1)=[O:19])([CH3:16])([CH3:15])[CH3:14].C(=O)([O-])[O-].[K+].[K+]>C(#N)C>[C:13]([O:17][C:18]([N:20]1[CH2:21][CH2:22][N:23]([C:26](=[O:29])[CH2:27][O:10][C:7]2[CH:8]=[CH:9][C:4]([C:3]([O:2][CH3:1])=[O:12])=[C:5]([Cl:11])[CH:6]=2)[CH2:24][CH2:25]1)=[O:19])([CH3:16])([CH3:14])[CH3:15]"]}
{"input": "BrCCCCBr.CC(C)(C)OC(=O)C1=CC=C(CCCCO)C=C1.CCCC[N+](CCCC)(CCCC)CCCC.O.O=S(=O)([O-])O.[Na+].[OH-]", "output": "CC(C)(C)OC(=O)C1=CC=C(CCCCOCCCCBr)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6]1[CH:18]=[CH:17][C:9]([C:10]([O:12][C:13]([CH3:16])([CH3:15])[CH3:14])=[O:11])=[CH:8][CH:7]=1.[Br:19][CH2:20][CH2:21][CH2:22][CH2:23]Br.[OH-].[Na+]>S(=O)(=O)(O)[O-].C([N+](CCCC)(CCCC)CCCC)CCC.O>[Br:19][CH2:20][CH2:21][CH2:22][CH2:23][O:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6]1[CH:18]=[CH:17][C:9]([C:10]([O:12][C:13]([CH3:14])([CH3:15])[CH3:16])=[O:11])=[CH:8][CH:7]=1"]}
{"input": "CC1=CC=C(Br)C=C1.CCOCC.CO.O=C(O)C(F)(F)C(F)(F)F.[BH4-].[MgH2].[Na+]", "output": "CC1=CC=C(C(O)C(F)(F)C(F)(F)F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Mg].Br[C:3]1[CH:8]=[CH:7][C:6]([CH3:9])=[CH:5][CH:4]=1.[F:10][C:11]([F:19])([F:18])[C:12]([F:17])([F:16])[C:13](O)=[O:14].[BH4-].[Na+]>CCOCC.CO>[F:16][C:12]([F:17])([C:11]([F:19])([F:18])[F:10])[CH:13]([C:3]1[CH:8]=[CH:7][C:6]([CH3:9])=[CH:5][CH:4]=1)[OH:14]"]}
{"input": "CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C1=CC(=O)OC1)C2=O.ClCCl.O=C1CCC(=O)N1Br", "output": "CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C1=C(Br)C(=O)OC1)C2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]=[C:2]1[C:6]2([CH2:11][CH2:10][N:9]([C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])[CH2:8][CH2:7]2)[CH2:5][CH2:4][N:3]1[C:19]1[CH2:20][O:21][C:22](=[O:24])[CH:23]=1.[Br:25]N1C(=O)CCC1=O>C(Cl)Cl>[Br:25][C:23]1[C:22](=[O:24])[O:21][CH2:20][C:19]=1[N:3]1[CH2:4][CH2:5][C:6]2([CH2:11][CH2:10][N:9]([C:12]([O:14][C:15]([CH3:17])([CH3:18])[CH3:16])=[O:13])[CH2:8][CH2:7]2)[C:2]1=[O:1]", "[O:1]=[C:2]1[C:6]2([CH2:11][CH2:10][N:9]([C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])[CH2:8][CH2:7]2)[CH2:5][CH2:4][N:3]1[C:19]1[CH2:20][O:21][C:22](=[O:24])[CH:23]=1.C1C(=O)N([Br:32])C(=O)C1>C(Cl)Cl>[Br:32][C:23]1[C:22](=[O:24])[O:21][CH2:20][C:19]=1[N:3]1[CH2:4][CH2:5][C:6]2([CH2:11][CH2:10][N:9]([C:12]([O:14][C:15]([CH3:17])([CH3:18])[CH3:16])=[O:13])[CH2:8][CH2:7]2)[C:2]1=[O:1]"]}
{"input": "CC(=O)O.CCOC(=O)CC[C@H](NC(=O)C1=CC=C(C(=CN2C=NC3=NC(NC(=O)C(C)(C)C)=CC3=C2O)COC2CCCCO2)C=C1)C(=O)OCC.CO.O=[Pt]=O", "output": "CCOC(=O)CC[C@H](NC(=O)C1=CC=C(C(COC2CCCCO2)CN2C=NC3=NC(NC(=O)C(C)(C)C)=CC3=C2O)C=C1)C(=O)OCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[CH2:6][CH2:5][CH2:4][CH2:3][CH:2]1[O:7][CH2:8][C:9]([C:28]1[CH:49]=[CH:48][C:31]([C:32]([NH:34][C@H:35]([C:43]([O:45][CH2:46][CH3:47])=[O:44])[CH2:36][CH2:37][C:38]([O:40][CH2:41][CH3:42])=[O:39])=[O:33])=[CH:30][CH:29]=1)=[CH:10][N:11]1[C:16]([OH:17])=[C:15]2[CH:18]=[C:19]([NH:21][C:22](=[O:27])[C:23]([CH3:26])([CH3:25])[CH3:24])[N:20]=[C:14]2[N:13]=[CH:12]1>C(O)(=O)C.CO.[Pt](=O)=O>[O:1]1[CH2:6][CH2:5][CH2:4][CH2:3][CH:2]1[O:7][CH2:8][CH:9]([C:28]1[CH:49]=[CH:48][C:31]([C:32]([NH:34][C@H:35]([C:43]([O:45][CH2:46][CH3:47])=[O:44])[CH2:36][CH2:37][C:38]([O:40][CH2:41][CH3:42])=[O:39])=[O:33])=[CH:30][CH:29]=1)[CH2:10][N:11]1[C:16]([OH:17])=[C:15]2[CH:18]=[C:19]([NH:21][C:22](=[O:27])[C:23]([CH3:24])([CH3:26])[CH3:25])[N:20]=[C:14]2[N:13]=[CH:12]1"]}
{"input": "CSC1=C(C)N(C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)N=C1C=NO.O=C(O)C(F)(F)F.OO", "output": "CC1=C(S(C)=O)C(C=NO)=NN1C1=C(Cl)C=C(C(F)(F)F)C=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1]O.[Cl:3][C:4]1[CH:9]=[C:8]([C:10]([F:13])([F:12])[F:11])[CH:7]=[C:6]([Cl:14])[C:5]=1[N:15]1[C:19]([CH3:20])=[C:18]([S:21][CH3:22])[C:17]([CH:23]=[N:24][OH:25])=[N:16]1>FC(F)(F)C(O)=O>[Cl:3][C:4]1[CH:9]=[C:8]([C:10]([F:12])([F:13])[F:11])[CH:7]=[C:6]([Cl:14])[C:5]=1[N:15]1[C:19]([CH3:20])=[C:18]([S:21]([CH3:22])=[O:1])[C:17]([CH:23]=[N:24][OH:25])=[N:16]1"]}
{"input": "CN1C=CC(N)=N1.ClCCl.O=C(Cl)C(=O)Cl.O=C(O)C1=CC(OCC2=CC=CC=C2)=CC(OCC2=CC=CC=C2)=C1", "output": "CN1C=CC(NC(=O)C2=CC(OCC3=CC=CC=C3)=CC(OCC3=CC=CC=C3)=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(Cl)(=O)C(Cl)=O.[CH2:7]([O:14][C:15]1[CH:16]=[C:17]([CH:21]=[C:22]([O:24][CH2:25][C:26]2[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=2)[CH:23]=1)[C:18](O)=[O:19])[C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1.[CH3:32][N:33]1[CH:37]=[CH:36][C:35]([NH2:38])=[N:34]1>C(Cl)Cl>[CH3:32][N:33]1[CH:37]=[CH:36][C:35]([NH:38][C:18](=[O:19])[C:17]2[CH:16]=[C:15]([O:14][CH2:7][C:8]3[CH:9]=[CH:10][CH:11]=[CH:12][CH:13]=3)[CH:23]=[C:22]([O:24][CH2:25][C:26]3[CH:27]=[CH:28][CH:29]=[CH:30][CH:31]=3)[CH:21]=2)=[N:34]1"]}
{"input": "CC[SiH](CC)CC.COC1=CC=C(CN2C(=O)C(O)(C3=CC4=C(C=C3O)ON=C4C)C3=CC=CC=C32)C=C1.ClCCl.O=C(O)C(F)(F)F", "output": "COC1=CC=C(CN2C(=O)C(C3=CC4=C(C=C3O)ON=C4C)C3=CC=CC=C32)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O[C:2]1([C:21]2[C:22]([OH:31])=[CH:23][C:24]3[O:28][N:27]=[C:26]([CH3:29])[C:25]=3[CH:30]=2)[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[N:4]([CH2:11][C:12]2[CH:17]=[CH:16][C:15]([O:18][CH3:19])=[CH:14][CH:13]=2)[C:3]1=[O:20].C([SiH](CC)CC)C.FC(F)(F)C(O)=O>ClCCl>[OH:31][C:22]1[C:21]([CH:2]2[C:10]3[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=3)[N:4]([CH2:11][C:12]3[CH:13]=[CH:14][C:15]([O:18][CH3:19])=[CH:16][CH:17]=3)[C:3]2=[O:20])=[CH:30][C:25]2[C:26]([CH3:29])=[N:27][O:28][C:24]=2[CH:23]=1"]}
{"input": "CC(C)O.CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC.CC[NH+](CC)CC.O.O=C([O-])O.[Pd].[Pt]", "output": "CCCCCCCCCCCCCCCC(=O)[Pt]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Pt:1].[C:2]([O:19]C(=O)CCCCCCCCCCCCCCC)(=O)[CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH3:17]>C(=O)(O)[O-].C([NH+](CC)CC)C.C(O)(C)C.O.[Pd]>[C:2]([Pt:1])(=[O:19])[CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH3:17]"]}
{"input": "C1CCOC1.C=CC(O)C1=CC=C(OC)C(OC)=C1.CC(=O)[O-].CCOC(C)=O.O=C([O-])[O-].OC1=CC=CC=C1I.[Cs+].[Pd+2]", "output": "COC1=CC=C(C(=O)CCC2=CC=CC=C2O)C=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:11]([OH:14])[CH:12]=[CH2:13])[CH:6]=[CH:7][C:8]=1[O:9][CH3:10].I[C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=1[OH:22].C(=O)([O-])[O-].[Cs+].[Cs+]>C1COCC1.C(OCC)(=O)C.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([C:11](=[O:14])[CH2:12][CH2:13][C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=2[OH:22])[CH:6]=[CH:7][C:8]=1[O:9][CH3:10]"]}
{"input": "CC(C)(C)OC(=O)N[C@@H]1CCCCNC1=O.CCN(CC)CC.ClCCl.O.OB(O)C1=CC=C(F)C=C1.[Cl-].[Cu]I.[Na+]", "output": "CC(C)(C)OC(=O)N[C@H]1CCCCN(C2=CC=C(F)C=C2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]=[C:2]1[C@H:8]([NH:9][C:10](=[O:16])[O:11][C:12]([CH3:15])([CH3:14])[CH3:13])[CH2:7][CH2:6][CH2:5][CH2:4][NH:3]1.[F:17][C:18]1[CH:23]=[CH:22][C:21](B(O)O)=[CH:20][CH:19]=1.CCN(CC)CC>C(Cl)Cl.[Cl-].[Na+].O.[Cu]I>[F:17][C:18]1[CH:23]=[CH:22][C:21]([N:3]2[CH2:4][CH2:5][CH2:6][CH2:7][C@H:8]([NH:9][C:10](=[O:16])[O:11][C:12]([CH3:13])([CH3:15])[CH3:14])[C:2]2=[O:1])=[CH:20][CH:19]=1"]}
{"input": "CC(C)(C)OC(=O)N1CCCNCC1.CCC1=CC(N2CCCN(C(=O)OC(C)(C)C)CC2)=CC2=[S+]C3=CC=CC(C)=C3N=C12.CO.[I-]", "output": "CCC1=CC(N2CCCN(C(=O)OC(C)(C)C)CC2)=CC2=[S+]C3=CC(N4CCCN(C(=O)OC(C)(C)C)CC4)=CC(C)=C3N=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[I-:1].[I-].[I-].[C:4]([N:11]1[CH2:17][CH2:16][CH2:15][N:14]([C:18]2[CH:19]=[C:20]([CH2:33][CH3:34])[C:21]3[C:30]([CH:31]=2)=[S+:29][C:28]2[C:23](=[C:24]([CH3:32])[CH:25]=[CH:26][CH:27]=2)[N:22]=3)[CH2:13][CH2:12]1)([O:6][C:7]([CH3:10])([CH3:9])[CH3:8])=[O:5].[C:35]([N:42]1[CH2:48][CH2:47][CH2:46][N:45](C2C=C(CC)C3C(C=2)=[S+]C2C(=C(C)C=CC=2)N=3)[CH2:44][CH2:43]1)([O:37][C:38]([CH3:41])([CH3:40])[CH3:39])=[O:36].C(N1CCCN(C2C=C(CC)C3C(C=2)=[S+]C2C(=C(C)C=CC=2)N=3)CC1)(OC(C)(C)C)=O.C(N1CCCNCC1)(OC(C)(C)C)=O>CO>[I-:1].[C:4]([N:11]1[CH2:17][CH2:16][CH2:15][N:14]([C:18]2[CH:19]=[C:20]([CH2:33][CH3:34])[C:21]3[C:30]([CH:31]=2)=[S+:29][C:28]2[C:23](=[C:24]([CH3:32])[CH:25]=[C:26]([N:45]4[CH2:46][CH2:47][CH2:48][N:42]([C:35]([O:37][C:38]([CH3:41])([CH3:40])[CH3:39])=[O:36])[CH2:43][CH2:44]4)[CH:27]=2)[N:22]=3)[CH2:13][CH2:12]1)([O:6][C:7]([CH3:10])([CH3:9])[CH3:8])=[O:5]"]}
{"input": "CC(C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(CBr)C(F)=C1.CCCOC1=NC(Br)=C(C=O)N1.CN(C)C=O.O=C([O-])[O-].[K+]", "output": "CCCOC1=NC(Br)=C(C=O)N1CC1=CC=C(C2=CC=CC=C2C(=O)OC(C)(C)C)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[N:6]=[C:5]([O:7][CH2:8][CH2:9][CH3:10])[NH:4][C:3]=1[CH:11]=[O:12].[C:13]([O:17][C:18]([C:20]1[C:21]([C:26]2[CH:31]=[CH:30][C:29]([CH2:32]Br)=[C:28]([F:34])[CH:27]=2)=[CH:22][CH:23]=[CH:24][CH:25]=1)=[O:19])([CH3:16])([CH3:15])[CH3:14].C(=O)([O-])[O-].[K+].[K+]>CN(C=O)C>[C:13]([O:17][C:18]([C:20]1[C:21]([C:26]2[CH:31]=[CH:30][C:29]([CH2:32][N:4]3[C:3]([CH:11]=[O:12])=[C:2]([Br:1])[N:6]=[C:5]3[O:7][CH2:8][CH2:9][CH3:10])=[C:28]([F:34])[CH:27]=2)=[CH:22][CH:23]=[CH:24][CH:25]=1)=[O:19])([CH3:16])([CH3:15])[CH3:14]"]}
{"input": "C1CCOC1.CC1=CC=C(C(=O)NO)C(O)=C1.CCN(CC)CC.Cl.O.O=S(Cl)Cl", "output": "CC1=CC=C2C(O)=NOC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O[NH:2][C:3](=[O:12])[C:4]1[CH:9]=[CH:8][C:7]([CH3:10])=[CH:6][C:5]=1[OH:11].C(N(CC)CC)C.S(Cl)(Cl)=O.Cl>O1CCCC1.O>[CH3:10][C:7]1[CH:8]=[CH:9][C:4]2[C:3]([OH:12])=[N:2][O:11][C:5]=2[CH:6]=1"]}
{"input": "CC1=CC=CC=C1.COC(=N)CC1=CC(Cl)=CC(Cl)=C1.Cl.O", "output": "COC(=O)CC1=CC(Cl)=CC(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[Cl:2][C:3]1[CH:4]=[C:5]([CH2:10][C:11](=N)[O:12][CH3:13])[CH:6]=[C:7]([Cl:9])[CH:8]=1.C1(C)C=CC=CC=1.[OH2:22]>>[Cl:2][C:3]1[CH:4]=[C:5]([CH2:10][C:11]([O:12][CH3:13])=[O:22])[CH:6]=[C:7]([Cl:9])[CH:8]=1"]}
{"input": "C=CCC1=C(OCC2=CC=C3C=CC=CC3=N2)C=CC2=C1C1=C(C(CC(=O)O)CCC1)N2CC1=CC=C(Cl)C=C1.CN(C)C=O.Cl.ClCC1=CC=C2C=CC=CC2=N1.O.O=C([O-])[O-].[K+]", "output": "CCOC(=O)CC1CCCC2=C1NC1=CC=C(OCC3=CC=C4C=CC=CC4=N3)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["ClC1C=CC(C[N:7]2[C:19]3[CH:18]([CH2:20][C:21]([OH:23])=[O:22])[CH2:17][CH2:16][CH2:15][C:14]=3[C:13]3[C:8]2=[CH:9][CH:10]=[C:11]([O:27][CH2:28][C:29]2[CH:38]=[CH:37][C:36]4[C:31](=[CH:32][CH:33]=[CH:34][CH:35]=4)[N:30]=2)[C:12]=3CC=C)=CC=1.C([O-])([O-])=O.[K+].[K+].Cl[CH2:48][C:49]1C=CC2C(=CC=CC=2)N=1.Cl>CN(C=O)C.O>[N:30]1[C:31]2[C:36](=[CH:35][CH:34]=[CH:33][CH:32]=2)[CH:37]=[CH:38][C:29]=1[CH2:28][O:27][C:11]1[CH:12]=[C:13]2[C:8](=[CH:9][CH:10]=1)[NH:7][C:19]1[CH:18]([CH2:20][C:21]([O:23][CH2:48][CH3:49])=[O:22])[CH2:17][CH2:16][CH2:15][C:14]2=1"]}
{"input": "CC(C)(C)OC(=O)NC(=O)OC(C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC.CCN(CC)CC.CCOC(C)=O.CN(C)C=O.Cl.ClCC1=C[NH+]=CC(Br)=C1.[Br-].[KH]", "output": "CC(C)(C)OC(=O)N(CC1=CN=CC(Br)=C1)C(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[Br:2][C:3]1[CH:4]=[C:5]([CH2:9]Cl)[CH:6]=[NH+:7][CH:8]=1.C(N(CC)CC)C.[C:18]([NH:25][C:26]([O:28][C:29]([CH3:32])([CH3:31])[CH3:30])=[O:27])([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19].[K]>CN(C=O)C.[Br-].C([N+](CCCC)(CCCC)CCCC)CCC.C(OCC)(=O)C>[Br:2][C:3]1[CH:4]=[C:5]([CH2:9][N:25]([C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19])[C:26]([O:28][C:29]([CH3:30])([CH3:31])[CH3:32])=[O:27])[CH:6]=[N:7][CH:8]=1"]}
{"input": "C1CSCCN1.COC1=C(OC)C(=O)C(CC2=CC=C(CC(=O)O)C=C2)=C(C)C1=O", "output": "COC1=C(OC)C(=O)C(CC2=CC=C(CC(=O)N3CCSCC3)C=C2)=C(C)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[C:4](=[O:24])[C:5]([CH3:23])=[C:6]([CH2:12][C:13]2[CH:18]=[CH:17][C:16]([CH2:19][C:20]([OH:22])=O)=[CH:15][CH:14]=2)[C:7](=[O:11])[C:8]=1[O:9][CH3:10].[NH:25]1[CH2:30][CH2:29][S:28][CH2:27][CH2:26]1>>[CH3:1][O:2][C:3]1[C:4](=[O:24])[C:5]([CH3:23])=[C:6]([CH2:12][C:13]2[CH:18]=[CH:17][C:16]([CH2:19][C:20]([N:25]3[CH2:30][CH2:29][S:28][CH2:27][CH2:26]3)=[O:22])=[CH:15][CH:14]=2)[C:7](=[O:11])[C:8]=1[O:9][CH3:10]"]}
{"input": "C1COCCO1.CC(C)[Si](OC1=CC=C(N2N=C(C(C)(C)C)C=C2NC(=O)OCC(Cl)(Cl)Cl)C=C1CO)(C(C)C)C(C)C.CCN(C(C)C)C(C)C.C[C@H]1CCCCN1C1=NN=C2C=CC(O[C@@H]3CC[C@H](N)C4=CC=CC=C43)=CN12", "output": "CC(C)[Si](OC1=CC=C(N2N=C(C(C)(C)C)C=C2NC(=O)N[C@H]2CC[C@@H](OC3=CN4C(N5CCCC[C@@H]5C)=NN=C4C=C3)C3=CC=CC=C32)C=C1CO)(C(C)C)C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["ClC(Cl)(Cl)CO[C:5](=[O:35])[NH:6][C:7]1[N:8]([C:16]2[CH:21]=[CH:20][C:19]([O:22][Si:23]([CH:30]([CH3:32])[CH3:31])([CH:27]([CH3:29])[CH3:28])[CH:24]([CH3:26])[CH3:25])=[C:18]([CH2:33][OH:34])[CH:17]=2)[N:9]=[C:10]([C:12]([CH3:15])([CH3:14])[CH3:13])[CH:11]=1.[CH3:38][C@H:39]1[CH2:44][CH2:43][CH2:42][CH2:41][N:40]1[C:45]1[N:49]2[CH:50]=[C:51]([O:54][C@H:55]3[C:64]4[C:59](=[CH:60][CH:61]=[CH:62][CH:63]=4)[C@@H:58]([NH2:65])[CH2:57][CH2:56]3)[CH:52]=[CH:53][C:48]2=[N:47][N:46]=1.CCN(C(C)C)C(C)C>O1CCOCC1>[C:12]([C:10]1[CH:11]=[C:7]([NH:6][C:5]([NH:65][C@@H:58]2[C:59]3[C:64](=[CH:63][CH:62]=[CH:61][CH:60]=3)[C@H:55]([O:54][C:51]3[CH:52]=[CH:53][C:48]4[N:49]([C:45]([N:40]5[CH2:41][CH2:42][CH2:43][CH2:44][C@@H:39]5[CH3:38])=[N:46][N:47]=4)[CH:50]=3)[CH2:56][CH2:57]2)=[O:35])[N:8]([C:16]2[CH:21]=[CH:20][C:19]([O:22][Si:23]([CH:30]([CH3:32])[CH3:31])([CH:24]([CH3:26])[CH3:25])[CH:27]([CH3:29])[CH3:28])=[C:18]([CH2:33][OH:34])[CH:17]=2)[N:9]=1)([CH3:14])([CH3:15])[CH3:13]"]}
{"input": "C=COC(=O)CCN(CC)C1=CC=CC(C)=C1.CC(=O)O.CCC(=O)O.CO.NC1=NC=C([N+](=O)[O-])S1.NS(=O)(=O)O.O=NOS(=O)(=O)O", "output": "C=COC(=O)CCN(CC)C1=CC=C(N=NC2=NC=C([N+](=O)[O-])S2)C(C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[S:3][C:4]([N+:7]([O-:9])=[O:8])=[CH:5][N:6]=1.C(O)(=O)CC.N(OS(=O)(=O)O)=O.[CH:22]([O:24][C:25](=[O:38])[CH2:26][CH2:27][N:28]([CH2:36][CH3:37])[C:29]1[CH:34]=[CH:33][CH:32]=[C:31]([CH3:35])[CH:30]=1)=[CH2:23].S(=O)(=O)(O)[NH2:40]>CO.C(O)(=O)C>[CH:22]([O:24][C:25](=[O:38])[CH2:26][CH2:27][N:28]([CH2:36][CH3:37])[C:29]1[CH:34]=[CH:33][C:32]([N:40]=[N:1][C:2]2[S:3][C:4]([N+:7]([O-:9])=[O:8])=[CH:5][N:6]=2)=[C:31]([CH3:35])[CH:30]=1)=[CH2:23]"]}
{"input": "COCCOC.CSC1=CC=CC(N)=C1.O=C(Cl)Cl", "output": "CSC1=CC=CC(N=C=O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:3]=[C:4]([S:8][CH3:9])[CH:5]=[CH:6][CH:7]=1.[C:10](Cl)(Cl)=[O:11]>C(COC)OC>[CH3:9][S:8][C:4]1[CH:3]=[C:2]([N:1]=[C:10]=[O:11])[CH:7]=[CH:6][CH:5]=1"]}
{"input": "CCOC(OCC)C1=CC=CC=C1C(O)C1=CC=CN=C1F.ClCCl.O=[Si]=O.[Cr+6].[O-2]", "output": "CCOC(OCC)C1=CC=CC=C1C(=O)C1=CC=CN=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O=[Si]=O.[F:4][C:5]1[C:10]([CH:11]([C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=2[CH:19]([O:23][CH2:24][CH3:25])[O:20][CH2:21][CH3:22])[OH:12])=[CH:9][CH:8]=[CH:7][N:6]=1>C(Cl)Cl.[O-2].[O-2].[O-2].[Cr+6]>[F:4][C:5]1[C:10]([C:11]([C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=2[CH:19]([O:20][CH2:21][CH3:22])[O:23][CH2:24][CH3:25])=[O:12])=[CH:9][CH:8]=[CH:7][N:6]=1"]}
{"input": "CC(C)(C)C(=O)NC1=NC(O)=C2C=C(C#CC3=CC=C(C(=O)O)C=C3)C=NC2=N1.O=C(O)C(F)(F)F.O=[Pt]", "output": "CC(C)(C)C(=O)NC1=NC(O)=C2CC(CCC3CCC(C(=O)O)CC3)CNC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([NH:7][C:8]1[N:9]=[C:10]([OH:29])[C:11]2[CH:17]=[C:16]([C:18]#[C:19][C:20]3[CH:25]=[CH:24][C:23]([C:26]([OH:28])=[O:27])=[CH:22][CH:21]=3)[CH:15]=[N:14][C:12]=2[N:13]=1)(=[O:6])[C:2]([CH3:5])([CH3:4])[CH3:3].FC(F)(F)C(O)=O>[Pt]=O>[C:1]([NH:7][C:8]1[N:9]=[C:10]([OH:29])[C:11]2[CH2:17][CH:16]([CH2:18][CH2:19][CH:20]3[CH2:21][CH2:22][CH:23]([C:26]([OH:28])=[O:27])[CH2:24][CH2:25]3)[CH2:15][NH:14][C:12]=2[N:13]=1)(=[O:6])[C:2]([CH3:4])([CH3:5])[CH3:3]"]}
{"input": "BrCC1CC1.CC(C)(C)[O-].CO.CS(C)=O.O=C(NC1=NN(CC2=CC(O)=CC=C2C(F)(F)F)C=C1)C1=C(F)C=CC=C1F.[K+]", "output": "O=C(NC1=NN(CC2=CC(OCC3CC3)=CC=C2C(F)(F)F)C=C1)C1=C(F)C=CC=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:27]=[CH:26][CH:25]=[C:24]([F:28])[C:3]=1[C:4]([NH:6][C:7]1[CH:11]=[CH:10][N:9]([CH2:12][C:13]2[CH:18]=[C:17]([OH:19])[CH:16]=[CH:15][C:14]=2[C:20]([F:23])([F:22])[F:21])[N:8]=1)=[O:5].CC(C)([O-])C.[K+].Br[CH2:36][CH:37]1[CH2:39][CH2:38]1>CS(C)=O.CO>[CH:37]1([CH2:36][O:19][C:17]2[CH:16]=[CH:15][C:14]([C:20]([F:23])([F:21])[F:22])=[C:13]([CH2:12][N:9]3[CH:10]=[CH:11][C:7]([NH:6][C:4](=[O:5])[C:3]4[C:2]([F:1])=[CH:27][CH:26]=[CH:25][C:24]=4[F:28])=[N:8]3)[CH:18]=2)[CH2:39][CH2:38]1"]}
{"input": "CC(C)(C)O.Cl.N#CC1=CC=C2SC(SC3=C(Cl)C=C(NS(=O)(=O)C4=CC=C(Cl)C=C4Cl)C=C3Cl)=NC2=C1.[K+].[OH-]", "output": "NC(=O)C1=CC=C2SC(SC3=C(Cl)C=C(NS(=O)(=O)C4=CC=C(Cl)C=C4Cl)C=C3Cl)=NC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[S:9]([NH:12][C:13]1[CH:18]=[C:17]([Cl:19])[C:16]([S:20][C:21]2[S:22][C:23]3[CH:29]=[CH:28][C:27]([C:30]#[N:31])=[CH:26][C:24]=3[N:25]=2)=[C:15]([Cl:32])[CH:14]=1)(=[O:11])=[O:10].[OH-:33].[K+].Cl>C(O)(C)(C)C>[Cl:19][C:17]1[CH:18]=[C:13]([NH:12][S:9]([C:3]2[CH:4]=[CH:5][C:6]([Cl:8])=[CH:7][C:2]=2[Cl:1])(=[O:11])=[O:10])[CH:14]=[C:15]([Cl:32])[C:16]=1[S:20][C:21]1[S:22][C:23]2[CH:29]=[CH:28][C:27]([C:30]([NH2:31])=[O:33])=[CH:26][C:24]=2[N:25]=1"]}
{"input": "C1COCCO1.CC(C)(C)OC(=O)NC1=CC=CC=C1C1CCCCC1.Cl", "output": "NC1=CC=CC=C1C1CCCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(=O)[NH:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=1[CH:14]1[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]1)(C)(C)C.Cl>O1CCOCC1>[CH:14]1([C:9]2[CH:10]=[CH:11][CH:12]=[CH:13][C:8]=2[NH2:7])[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC#N.CC1=CC(C(=O)N2CC3=CC=C(C(=O)NCC4=CC=CN=C4)N3CC3=CC=CC=C32)=CC=C1I.COC1=CC=CC=C1B(O)O.O=C([O-])[O-].[Na+]", "output": "COC1=CC=CC=C1C1=CC=C(C(=O)N2CC3=CC=C(C(=O)NCC4=CC=CN=C4)N3CC3=CC=CC=C32)C=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["I[C:2]1[CH:33]=[CH:32][C:5]([C:6]([N:8]2[C:14]3[CH:15]=[CH:16][CH:17]=[CH:18][C:13]=3[CH2:12][N:11]3[C:19]([C:22]([NH:24][CH2:25][C:26]4[CH:27]=[N:28][CH:29]=[CH:30][CH:31]=4)=[O:23])=[CH:20][CH:21]=[C:10]3[CH2:9]2)=[O:7])=[CH:4][C:3]=1[CH3:34].[CH3:35][O:36][C:37]1[CH:42]=[CH:41][CH:40]=[CH:39][C:38]=1B(O)O.C(=O)([O-])[O-].[Na+].[Na+]>C(#N)C.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[CH3:35][O:36][C:37]1[CH:42]=[CH:41][CH:40]=[CH:39][C:38]=1[C:2]1[CH:33]=[CH:32][C:5]([C:6]([N:8]2[C:14]3[CH:15]=[CH:16][CH:17]=[CH:18][C:13]=3[CH2:12][N:11]3[C:19]([C:22]([NH:24][CH2:25][C:26]4[CH:27]=[N:28][CH:29]=[CH:30][CH:31]=4)=[O:23])=[CH:20][CH:21]=[C:10]3[CH2:9]2)=[O:7])=[CH:4][C:3]=1[CH3:34]"]}
{"input": "C1CCNCC1.C1CCOC1.CC(=O)O.CCOC(=O)CC#N.O=CC1=CC([N+](=O)[O-])=CC=C1Cl", "output": "CCOC(=O)C(C#N)=CC1=CC([N+](=O)[O-])=CC=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH2:3][C:4]([O:6][CH2:7][CH3:8])=[O:5])#[N:2].[Cl:9][C:10]1[CH:17]=[CH:16][C:15]([N+:18]([O-:20])=[O:19])=[CH:14][C:11]=1[CH:12]=O.N1CCCCC1.C(O)(=O)C>O1CCCC1>[Cl:9][C:10]1[CH:17]=[CH:16][C:15]([N+:18]([O-:20])=[O:19])=[CH:14][C:11]=1[CH:12]=[C:3]([C:1]#[N:2])[C:4]([O:6][CH2:7][CH3:8])=[O:5]"]}
{"input": "C1=CC=CC=C1.C1CCOC1.CC(=O)O.CC(C)NC(C)C.CCCCCC.COC(=O)C#CC(=O)OC.COC1=CC=C(C2CC3=COC=C3N(OC)C2)C=C1OC.O.O=C(O)C(F)(F)F.[Li]CCCC", "output": "COC(=O)C1=C(C(=O)OC)C(C2=CC=C(OC)C(OC)=C2)=C2N=CC=CC2=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([Li])CCC.[CH:6]([NH:9]C(C)C)(C)C.[CH3:13][O:14][C:15]1[CH:16]=[C:17]([CH:23]2CN(OC)[C:26]3=[CH:27][O:28][CH:29]=[C:25]3[CH2:24]2)[CH:18]=[CH:19][C:20]=1[O:21][CH3:22].[CH3:34][O:35][C:36]([C:38]#[C:39][C:40]([O:42][CH3:43])=[O:41])=[O:37].FC(F)(F)C(O)=O>CCCCCC.O1CCCC1.C1C=CC=CC=1.O.C(O)(=O)C>[OH:28][C:29]1[C:38]([C:36]([O:35][CH3:34])=[O:37])=[C:39]([C:40]([O:42][CH3:43])=[O:41])[C:23]([C:17]2[CH:18]=[CH:19][C:20]([O:21][CH3:22])=[C:15]([O:14][CH3:13])[CH:16]=2)=[C:24]2[C:25]=1[CH:26]=[CH:27][CH:6]=[N:9]2"]}
{"input": "O=C(NCCC1CC1)C1=CC=C(N2CCNCC2)N=N1.O=C(O)C1=CC(Cl)=CC=C1Cl", "output": "O=C(NCCC1CC1)C1=CC=C(N2CCN(C(=O)C3=CC(Cl)=CC=C3Cl)CC2)N=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:10]=[CH:9][C:8]([Cl:11])=[CH:7][C:3]=1[C:4]([OH:6])=O.[CH:12]1([CH2:15][CH2:16][NH:17][C:18]([C:20]2[N:21]=[N:22][C:23]([N:26]3[CH2:31][CH2:30][NH:29][CH2:28][CH2:27]3)=[CH:24][CH:25]=2)=[O:19])[CH2:14][CH2:13]1>>[CH:12]1([CH2:15][CH2:16][NH:17][C:18]([C:20]2[N:21]=[N:22][C:23]([N:26]3[CH2:31][CH2:30][N:29]([C:4](=[O:6])[C:3]4[CH:7]=[C:8]([Cl:11])[CH:9]=[CH:10][C:2]=4[Cl:1])[CH2:28][CH2:27]3)=[CH:24][CH:25]=2)=[O:19])[CH2:14][CH2:13]1"]}
{"input": "COC(=O)C1=CC=C(C2=CC=C(N3CCN(C(=O)OC(C)(C)C)CC3)C=C2)C=C1.COC1=CC=CC=C1.ClCCl.O.O=C(O)C(F)(F)F", "output": "COC(=O)C1=CC=C(C2=CC=C(N3CCNCC3)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]([C:5]1[CH:10]=[CH:9][C:8]([C:11]2[CH:16]=[CH:15][C:14]([N:17]3[CH2:22][CH2:21][N:20](C(OC(C)(C)C)=O)[CH2:19][CH2:18]3)=[CH:13][CH:12]=2)=[CH:7][CH:6]=1)=[O:4].C1(OC)C=CC=CC=1.[F:38][C:39]([F:44])([F:43])[C:40]([OH:42])=[O:41].O>ClCCl>[F:38][C:39]([F:44])([F:43])[C:40]([OH:42])=[O:41].[N:17]1([C:14]2[CH:13]=[CH:12][C:11]([C:8]3[CH:9]=[CH:10][C:5]([C:3]([O:2][CH3:1])=[O:4])=[CH:6][CH:7]=3)=[CH:16][CH:15]=2)[CH2:18][CH2:19][NH:20][CH2:21][CH2:22]1"]}
{"input": "CC[C@H](N)CO.COC(=O)C1=CC=C(C(=O)N2CCN(C3=NC=CC=C3NC(C)C)CC2)C=C1", "output": "CC[C@@H](CO)NC(=O)C1=CC=C(C(=O)N2CCN(C3=NC=CC=C3NC(C)C)CC2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CO[C:3](=[O:28])[C:4]1[CH:9]=[CH:8][C:7]([C:10]([N:12]2[CH2:17][CH2:16][N:15]([C:18]3[C:23]([NH:24][CH:25]([CH3:27])[CH3:26])=[CH:22][CH:21]=[CH:20][N:19]=3)[CH2:14][CH2:13]2)=[O:11])=[CH:6][CH:5]=1.[NH2:29][C@@H:30]([CH2:33][CH3:34])[CH2:31][OH:32]>>[CH2:33]([C@H:30]([NH:29][C:3]([C:4]1[CH:9]=[CH:8][C:7]([C:10]([N:12]2[CH2:13][CH2:14][N:15]([C:18]3[C:23]([NH:24][CH:25]([CH3:26])[CH3:27])=[CH:22][CH:21]=[CH:20][N:19]=3)[CH2:16][CH2:17]2)=[O:11])=[CH:6][CH:5]=1)=[O:28])[CH2:31][OH:32])[CH3:34]"]}
{"input": "CC(C)(C/C=C/C(=O)O)NC(=O)OC(C)(C)C.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.CN[C@H](CC1=CC=C2C=CC=CC2=C1)C(=O)N(C)[C@@H](CNS(C)(=O)=O)CC1=CC=CC=C1.Cl.ClCCl.OC1=CC=NC2=C1N=NN2", "output": "CN(C(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)N(C)C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C)[C@@H](CNS(C)(=O)=O)CC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([NH:8][C:9]([CH3:17])([CH3:16])[CH2:10]/[CH:11]=[CH:12]/[C:13]([OH:15])=O)=[O:7])([CH3:4])([CH3:3])[CH3:2].OC1C2N=NNC=2N=CC=1.Cl.CN(C)CCCN=C=NCC.[CH3:40][N:41]([C@H:58]([CH2:65][C:66]1[CH:71]=[CH:70][CH:69]=[CH:68][CH:67]=1)[CH2:59][NH:60][S:61]([CH3:64])(=[O:63])=[O:62])[C:42](=[O:57])[C@H:43]([NH:55][CH3:56])[CH2:44][C:45]1[CH:54]=[CH:53][C:52]2[C:47](=[CH:48][CH:49]=[CH:50][CH:51]=2)[CH:46]=1.C(N(C(C)C)C(C)C)C>CN(C)C=O.ClCCl.C(OCC)(=O)C>[C:1]([O:5][C:6](=[O:7])[NH:8][C:9]([CH3:17])([CH3:16])[CH2:10]/[CH:11]=[CH:12]/[C:13](=[O:15])[N:55]([C@@H:43]([C:42](=[O:57])[N:41]([C@H:58]([CH2:65][C:66]1[CH:71]=[CH:70][CH:69]=[CH:68][CH:67]=1)[CH2:59][NH:60][S:61]([CH3:64])(=[O:63])=[O:62])[CH3:40])[CH2:44][C:45]1[CH:54]=[CH:53][C:52]2[C:47](=[CH:48][CH:49]=[CH:50][CH:51]=2)[CH:46]=1)[CH3:56])([CH3:2])([CH3:3])[CH3:4]"]}
{"input": "C1CCOC1.C[Mg]Br.O=CC=C(Cl)C1=CC=C(Cl)C=C1.[Cl-].[NH4+]", "output": "CC(O)C=C(Cl)C1=CC=C(Cl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]([Cl:12])=[CH:9][CH:10]=[O:11])=[CH:4][CH:3]=1.[CH3:13][Mg]Br.[NH4+].[Cl-]>C1COCC1>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]([Cl:12])=[CH:9][CH:10]([OH:11])[CH3:13])=[CH:6][CH:7]=1"]}
{"input": "CC(C)=O.CO.O.O=CC1=CC=C(C2CCCCC2)C(Cl)=C1.[K+].[OH-]", "output": "CC(=O)/C=C/C1=CC=C(C2CCCCC2)C(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[CH:10]1[CH2:15][CH2:14][CH2:13][CH2:12][CH2:11]1)[CH:5]=O.[CH3:16][C:17]([CH3:19])=[O:18].CO.[OH-].[K+]>O>[Cl:1][C:2]1[CH:3]=[C:4](/[CH:5]=[CH:16]/[C:17](=[O:18])[CH3:19])[CH:7]=[CH:8][C:9]=1[CH:10]1[CH2:15][CH2:14][CH2:13][CH2:12][CH2:11]1"]}
{"input": "CI.CN(C)C=O.ClC1=CC=C(C2=C(C3=CC=C(Cl)C=C3)NC=N2)C=C1.[H-].[Na+]", "output": "CN1C=NC(C2=CC=C(Cl)C=C2)=C1C1=CC=C(Cl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[N:9]=[CH:10][NH:11][C:12]=2[C:13]2[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][CH:14]=2)=[CH:4][CH:3]=1.[CH3:20]I.[H-].[Na+]>CN(C=O)C>[Cl:19][C:16]1[CH:17]=[CH:18][C:13]([C:12]2[N:11]=[CH:10][N:9]([CH3:20])[C:8]=2[C:5]2[CH:4]=[CH:3][C:2]([Cl:1])=[CH:7][CH:6]=2)=[CH:14][CH:15]=1"]}
{"input": "CN1CCCC1=O.Cl.NC(=O)C1=C(N)C(C2=CC=C(NC(=O)OCC3=CC=CC=C3)C=C2)=NS1.O.O=N[O-].[Na+]", "output": "O=C(NC1=CC=C(C2=NSC3=C2N=NNC3=O)C=C1)OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:3]([C:10]2[CH:15]=[CH:14][C:13]([NH:16][C:17]([O:19][CH2:20][C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=3)=[O:18])=[CH:12][CH:11]=2)=[N:4][S:5][C:6]=1[C:7]([NH2:9])=[O:8].[N:27]([O-])=O.[Na+]>Cl.CN1CCCC1=O.O>[CH2:20]([O:19][C:17]([NH:16][C:13]1[CH:12]=[CH:11][C:10]([C:3]2[C:2]3[N:1]=[N:27][NH:9][C:7](=[O:8])[C:6]=3[S:5][N:4]=2)=[CH:15][CH:14]=1)=[O:18])[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1"]}
{"input": "CC(=O)OC(C)=O.O=C(NCC1CC1)NC1=CC=CC=C1.O=C(O)CC(=O)O", "output": "CC(=O)C1C(=O)N(CC2CC2)C(=O)N(C2=CC=CC=C2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([CH2:4][NH:5][C:6]([NH:8][C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)=[O:7])[CH2:3][CH2:2]1.[C:15](O)(=[O:20])[CH2:16][C:17](O)=[O:18].C(O[C:26](=[O:28])[CH3:27])(=O)C>>[C:9]1([N:8]2[C:15](=[O:20])[CH:16]([C:26](=[O:28])[CH3:27])[C:17](=[O:18])[N:5]([CH2:4][CH:1]3[CH2:3][CH2:2]3)[C:6]2=[O:7])[CH:10]=[CH:11][CH:12]=[CH:13][CH:14]=1"]}
{"input": "C1CCOC1.C1COCCN1.CCN(C(C)C)C(C)C.CS(=O)(=O)N1CC=C(C2=CC3=C(Cl)N=CN=C3N2)CC1", "output": "CS(=O)(=O)N1CC=C(C2=CC3=C(N4CCOCC4)N=CN=C3N2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:3]2[CH:10]=[C:9]([C:11]3[CH2:12][CH2:13][N:14]([S:17]([CH3:20])(=[O:19])=[O:18])[CH2:15][CH:16]=3)[NH:8][C:4]=2[N:5]=[CH:6][N:7]=1.[NH:21]1[CH2:26][CH2:25][O:24][CH2:23][CH2:22]1.C(N(C(C)C)C(C)C)C>O1CCCC1>[CH3:20][S:17]([N:14]1[CH2:15][CH:16]=[C:11]([C:9]2[NH:8][C:4]3[N:5]=[CH:6][N:7]=[C:2]([N:21]4[CH2:26][CH2:25][O:24][CH2:23][CH2:22]4)[C:3]=3[CH:10]=2)[CH2:12][CH2:13]1)(=[O:19])=[O:18]"]}
{"input": "C1=CC=C2CCCCC2=C1.C=CCOC1=CC2=C(C=C1CC=C)CCC(=O)N2CC=C(C)C", "output": "C=CCC1=CC2=C(C(CC=C)=C1O)N(CC=C(C)C)C(=O)CC2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:4]1[CH:5]=[C:6]2[C:11](=[CH:12][C:13]=1[O:14]CC=C)[N:10]([CH2:18][CH:19]=[C:20]([CH3:22])[CH3:21])[C:9](=[O:23])[CH2:8][CH2:7]2)[CH:2]=[CH2:3].[CH2:24]1[C:33]2C(=CC=CC=2)CC[CH2:25]1>>[CH2:1]([C:4]1[CH:5]=[C:6]2[C:11](=[C:12]([CH2:33][CH:24]=[CH2:25])[C:13]=1[OH:14])[N:10]([CH2:18][CH:19]=[C:20]([CH3:21])[CH3:22])[C:9](=[O:23])[CH2:8][CH2:7]2)[CH:2]=[CH2:3]"]}
{"input": "C1=CC=NC=C1.ClCCl.O=C(C1=CC=CC(Cl)=C1)C1=CC=CC2=C1NCCN2.O=C(Cl)OCC1=CC=CC=C1", "output": "O=C(C1=CC=CC(Cl)=C1)C1=CC=CC2=C1NCCN2C(=O)OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([C:8]([C:10]2[CH:19]=[CH:18][CH:17]=[C:16]3[C:11]=2[NH:12][CH2:13][CH2:14][NH:15]3)=[O:9])[CH:5]=[CH:6][CH:7]=1.N1C=CC=CC=1.[C:26](Cl)([O:28][CH2:29][C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1)=[O:27]>C(Cl)Cl>[Cl:1][C:2]1[CH:3]=[C:4]([CH:5]=[CH:6][CH:7]=1)[C:8]([C:10]1[CH:19]=[CH:18][CH:17]=[C:16]2[C:11]=1[NH:12][CH2:13][CH2:14][N:15]2[C:26]([O:28][CH2:29][C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1)=[O:27])=[O:9]"]}
{"input": "CC(C(=O)O)N1C=C(C2=CC3=NC=C(C4=CC=CC(NC(=O)NCC(F)(F)F)=C4)N3N=C2)C=N1.CNC", "output": "CC(C(=O)N(C)C)N1C=C(C2=CC3=NC=C(C4=CC=CC(NC(=O)NCC(F)(F)F)=C4)N3N=C2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:34])([F:33])[CH2:3][NH:4][C:5]([NH:7][C:8]1[CH:9]=[C:10]([C:14]2[N:18]3[N:19]=[CH:20][C:21]([C:23]4[CH:24]=[N:25][N:26]([CH:28]([CH3:32])[C:29](O)=[O:30])[CH:27]=4)=[CH:22][C:17]3=[N:16][CH:15]=2)[CH:11]=[CH:12][CH:13]=1)=[O:6].[CH3:35][NH:36][CH3:37]>>[CH3:35][N:36]([CH3:37])[C:29](=[O:30])[CH:28]([N:26]1[CH:27]=[C:23]([C:21]2[CH:20]=[N:19][N:18]3[C:14]([C:10]4[CH:11]=[CH:12][CH:13]=[C:8]([NH:7][C:5]([NH:4][CH2:3][C:2]([F:1])([F:34])[F:33])=[O:6])[CH:9]=4)=[CH:15][N:16]=[C:17]3[CH:22]=2)[CH:24]=[N:25]1)[CH3:32]"]}
{"input": "C1CCOC1.COC1=CC=C(CCCCCCBr)C=C1.COCC1=C(C(=O)OC(C)C)N=CC2=C1C1=C(OCC3=CC=CC=C3)C=CC=C1N2.[H-].[Na+]", "output": "COCC1=C(C(=O)OC(C)C)N=CC2=C1C1=C(OCC3=CC=CC=C3)C=CC=C1N2CCCCCCC1=CC=C(OC)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[CH3:3][CH:4]([O:6][C:7]([C:9]1[N:29]=[CH:28][C:12]2[NH:13][C:14]3[C:19]([C:11]=2[C:10]=1[CH2:30][O:31][CH3:32])=[C:18]([O:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)[CH:17]=[CH:16][CH:15]=3)=[O:8])[CH3:5].[CH3:33][O:34][C:35]1[CH:40]=[CH:39][C:38]([CH2:41][CH2:42][CH2:43][CH2:44][CH2:45][CH2:46]Br)=[CH:37][CH:36]=1>O1CCCC1>[CH3:5][CH:4]([O:6][C:7]([C:9]1[N:29]=[CH:28][C:12]2[N:13]([CH2:46][CH2:45][CH2:44][CH2:43][CH2:42][CH2:41][C:38]3[CH:37]=[CH:36][C:35]([O:34][CH3:33])=[CH:40][CH:39]=3)[C:14]3[C:19]([C:11]=2[C:10]=1[CH2:30][O:31][CH3:32])=[C:18]([O:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)[CH:17]=[CH:16][CH:15]=3)=[O:8])[CH3:3]"]}
{"input": "CC1(C)CCC(C)(C)C2=CC3=C(C=C21)N=C(S)N3.Cl.ClCC1=CC=CC=N1.O.[Na+].[OH-]", "output": "CC1(C)CCC(C)(C)C2=CC3=C(C=C21)N=C(SCC1=CC=CC=N1)N3", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:18])[CH2:15][CH2:14][C:13]([CH3:17])([CH3:16])[C:12]2[C:3]1=[CH:4][C:5]1[N:9]=[C:8]([SH:10])[NH:7][C:6]=1[CH:11]=2.[OH-].[Na+].Cl.Cl[CH2:23][C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][N:25]=1>O>[CH3:1][C:2]1([CH3:18])[CH2:15][CH2:14][C:13]([CH3:17])([CH3:16])[C:12]2[C:3]1=[CH:4][C:5]1[N:9]=[C:8]([S:10][CH2:23][C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][N:25]=3)[NH:7][C:6]=1[CH:11]=2"]}
{"input": "N#CC1=CC=CC(CBr)=C1.N#CCCBr.O=C1NC2=CC=CC=C2C12COC1=CC3=C(C=C12)CCO3.O=C1NC2=CC=CC=C2C12COC1=CC3=C(C=C12)OCO3", "output": "N#CCCN1C(=O)C2(COC3=CC4=C(C=C32)OCO4)C2=CC=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][CH2:3][C:4]#[N:5].BrCC1C=CC=C(C#N)C=1.[NH:16]1[C:24]2[C:19](=[CH:20][CH:21]=[CH:22][CH:23]=2)[C:18]2([C:28]3=[CH:29][C:30]4[O:34][CH2:33][O:32][C:31]=4[CH:35]=[C:27]3[O:26][CH2:25]2)[C:17]1=[O:36].N1C2C(=CC=CC=2)C2(COC3C=C4C(=CC2=3)CCO4)C1=O>>[O:36]=[C:17]1[C:18]2([C:28]3=[CH:29][C:30]4[O:34][CH2:33][O:32][C:31]=4[CH:35]=[C:27]3[O:26][CH2:25]2)[C:19]2[C:24](=[CH:23][CH:22]=[CH:21][CH:20]=2)[N:16]1[CH2:2][CH2:3][C:4]#[N:5]"]}
{"input": "CI.CN(C)C=O.COC(=O)CC1=CC=C(OC)C(C2=CC=C(C(F)(F)F)C=C2CN(C(C)=O)[C@@H]2C3=CC=CC=C3C[C@@H]2O)=C1.Cl.ClCCl.[H-].[Na+]", "output": "COC(=O)CC1=CC=C(OC)C(C2=CC=C(C(F)(F)F)C=C2CN(C(C)=O)[C@@H]2C3=CC=CC=C3C[C@@H]2OC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:38])[CH2:4][C:5]1[CH:6]=[C:7]([C:13]2[CH:18]=[CH:17][C:16]([C:19]([F:22])([F:21])[F:20])=[CH:15][C:14]=2[CH2:23][N:24]([C:35](=[O:37])[CH3:36])[C@@H:25]2[C:33]3[C:28](=[CH:29][CH:30]=[CH:31][CH:32]=3)[CH2:27][C@@H:26]2[OH:34])[C:8]([O:11][CH3:12])=[CH:9][CH:10]=1.I[CH3:40].[H-].[Na+]>CN(C=O)C.Cl.C(Cl)Cl>[CH3:1][O:2][C:3](=[O:38])[CH2:4][C:5]1[CH:6]=[C:7]([C:13]2[CH:18]=[CH:17][C:16]([C:19]([F:22])([F:21])[F:20])=[CH:15][C:14]=2[CH2:23][N:24]([C:35](=[O:37])[CH3:36])[C@@H:25]2[C:33]3[C:28](=[CH:29][CH:30]=[CH:31][CH:32]=3)[CH2:27][C@@H:26]2[O:34][CH3:40])[C:8]([O:11][CH3:12])=[CH:9][CH:10]=1"]}
{"input": "C1=CC=CC=C1.C1CCOC1.C=C(/C=C/OC)O[Si](C)(C)C.C=CC#N.Cl", "output": "N#CC1=CCC(=O)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CO/[CH:3]=[CH:4]/[C:5]([O:7][Si](C)(C)C)=[CH2:6].[C:12](#[N:15])[CH:13]=[CH2:14].Cl.C1COCC1>C1C=CC=CC=1>[O:6]=[C:5]1[CH2:7][CH2:14][C:13]([C:12]#[N:15])=[CH:3][CH2:4]1"]}
{"input": "CNCCCN(C)C.Cl.O=[N+]([O-])C1=CC(Cl)=CC=C1Cl", "output": "CN(C)CCCN(C)C1=CC=C(Cl)C=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:7]=[CH:6][C:5]([Cl:8])=[CH:4][C:3]=1[N+:9]([O-:11])=[O:10].[CH3:12][N:13]([CH3:19])[CH2:14][CH2:15][CH2:16][NH:17][CH3:18]>Cl>[Cl:8][C:5]1[CH:6]=[CH:7][C:2]([N:17]([CH2:16][CH2:15][CH2:14][N:13]([CH3:19])[CH3:12])[CH3:18])=[C:3]([N+:9]([O-:11])=[O:10])[CH:4]=1"]}
{"input": "C1CCOC1.CC(=O)C1=CN=C(N2CCN(C(=O)OCC3=CC=CC=C3)CC2)N=C1.FC1=CC=C(Br)N=C1.[Li]CCCC", "output": "CC(O)(C1=CN=C(N2CCN(C(=O)OCC3=CC=CC=C3)CC2)N=C1)C1=CC=C(F)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][C:5]([F:8])=[CH:4][N:3]=1.[Li]CCCC.[C:14]([C:17]1[CH:18]=[N:19][C:20]([N:23]2[CH2:28][CH2:27][N:26]([C:29]([O:31][CH2:32][C:33]3[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=3)=[O:30])[CH2:25][CH2:24]2)=[N:21][CH:22]=1)(=[O:16])[CH3:15]>C1COCC1>[F:8][C:5]1[CH:6]=[CH:7][C:2]([C:14]([C:17]2[CH:18]=[N:19][C:20]([N:23]3[CH2:28][CH2:27][N:26]([C:29]([O:31][CH2:32][C:33]4[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=4)=[O:30])[CH2:25][CH2:24]3)=[N:21][CH:22]=2)([OH:16])[CH3:15])=[N:3][CH:4]=1"]}
{"input": "CC#N.CC(C)(C)OC(=O)CS.O=C([O-])[O-].O=C1OCCC1Br.[K+]", "output": "O=C(O)CSC1CCOC1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH:2]1[CH2:6][CH2:5][O:4][C:3]1=[O:7].C([O-])([O-])=O.[K+].[K+].C([O:18][C:19](=[O:22])[CH2:20][SH:21])(C)(C)C>CC#N>[O:7]=[C:3]1[CH:2]([S:21][CH2:20][C:19]([OH:22])=[O:18])[CH2:6][CH2:5][O:4]1"]}
{"input": "C=CCC1OC2=C(C)C(C)=C(OCOC)C(C)=C2S1.CC(=O)O.O=S(=O)(O)O", "output": "C=CCC1OC2=C(C)C(C)=C(O)C(C)=C2S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([CH:4]1[S:8][C:7]2[C:9]([CH3:19])=[C:10]([O:15]COC)[C:11]([CH3:14])=[C:12]([CH3:13])[C:6]=2[O:5]1)[CH:2]=[CH2:3].S(=O)(=O)(O)O>C(O)(=O)C>[CH2:1]([CH:4]1[S:8][C:7]2[C:9]([CH3:19])=[C:10]([OH:15])[C:11]([CH3:14])=[C:12]([CH3:13])[C:6]=2[O:5]1)[CH:2]=[CH2:3]"]}
{"input": "COC1=CC=C2C(=O)C(N)CCC2=C1OC.Cl.O=C1CCC1", "output": "COC1=CC=C2C(=O)C(NC3CCC3)CCC2=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[ClH:1].[NH2:2][CH:3]1[CH2:12][CH2:11][C:10]2[C:5](=[CH:6][CH:7]=[C:8]([O:15][CH3:16])[C:9]=2[O:13][CH3:14])[C:4]1=[O:17].[C:18]1(=O)[CH2:21][CH2:20][CH2:19]1>>[ClH:1].[CH:18]1([NH:2][CH:3]2[CH2:12][CH2:11][C:10]3[C:5](=[CH:6][CH:7]=[C:8]([O:15][CH3:16])[C:9]=3[O:13][CH3:14])[C:4]2=[O:17])[CH2:21][CH2:20][CH2:19]1"]}
{"input": "C=CCOC(=O)NC1=CC=CC(C(=O)C(Br)C2=CC=NC(Cl)=N2)=C1F.CC(=O)N(C)C.CC(C)(C)C(N)=O.O", "output": "C=CCOC(=O)NC1=CC=CC(C2=C(C3=CC=NC(Cl)=N3)OC(C(C)(C)C)=N2)=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH:2]([C:19]1[CH:24]=[CH:23][N:22]=[C:21]([Cl:25])[N:20]=1)[C:3]([C:5]1[C:6]([F:18])=[C:7]([NH:11][C:12](=[O:17])[O:13][CH2:14][CH:15]=[CH2:16])[CH:8]=[CH:9][CH:10]=1)=O.[CH3:26][C:27]([CH3:32])([CH3:31])[C:28]([NH2:30])=[O:29].O>CC(N(C)C)=O>[Cl:25][C:21]1[N:20]=[C:19]([C:2]2[O:29][C:28]([C:27]([CH3:32])([CH3:31])[CH3:26])=[N:30][C:3]=2[C:5]2[C:6]([F:18])=[C:7]([NH:11][C:12](=[O:17])[O:13][CH2:14][CH:15]=[CH2:16])[CH:8]=[CH:9][CH:10]=2)[CH:24]=[CH:23][N:22]=1"]}
{"input": "C1CCOC1.COC(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)C2=CC=CC=C2)C2=CC=C(Cl)C(Cl)=C2)CC1.[Na+].[OH-]", "output": "CN(C[C@@H](CCN1CCC(C(=O)O)(N2CCCCC2=O)CC1)C1=CC=C(Cl)C(Cl)=C1)C(=O)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([C@H:9]([CH2:21][CH2:22][N:23]2[CH2:28][CH2:27][C:26]([C:36]([O:38]C)=[O:37])([N:29]3[CH2:34][CH2:33][CH2:32][CH2:31][C:30]3=[O:35])[CH2:25][CH2:24]2)[CH2:10][N:11]([CH3:20])[C:12](=[O:19])[C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)[CH:5]=[CH:6][C:7]=1[Cl:8]>O1CCCC1.[OH-].[Na+]>[C:36]([C:26]1([N:29]2[CH2:34][CH2:33][CH2:32][CH2:31][C:30]2=[O:35])[CH2:25][CH2:24][N:23]([CH2:22][CH2:21][C@@H:9]([C:4]2[CH:5]=[CH:6][C:7]([Cl:8])=[C:2]([Cl:1])[CH:3]=2)[CH2:10][N:11]([CH3:20])[C:12](=[O:19])[C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)[CH2:28][CH2:27]1)([OH:38])=[O:37]"]}
{"input": "CC(C)O.CC1=CC=CC=C1.CCNC(=O)[C@H]1O[C@@H](N2C=NC3=C(NCC(C4=CC=CC=C4)C4=CC=CC=C4)N=C(C(=O)NCCN)N=C32)[C@H](O)[C@@H]1O.ClCCl.O=C(NCCN1CCCCC1)N1C=CN=C1", "output": "CCNC(=O)[C@H]1O[C@@H](N2C=NC3=C(NCC(C4=CC=CC=C4)C4=CC=CC=C4)N=C(C(=O)NCCNC(=O)NCCN4CCCCC4)N=C32)[C@H](O)[C@@H]1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][CH2:2][CH2:3][NH:4][C:5]([C:7]1[N:15]=[C:14]2[C:10]([N:11]=[CH:12][N:13]2[C@H:16]2[C@H:20]([OH:21])[C@H:19]([OH:22])[C@@H:18]([C:23]([NH:25][CH2:26][CH3:27])=[O:24])[O:17]2)=[C:9]([NH:28][CH2:29][CH:30]([C:37]2[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=2)[C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=2)[N:8]=1)=[O:6].[N:43]1([CH2:49][CH2:50][NH:51][C:52](N2C=CN=C2)=[O:53])[CH2:48][CH2:47][CH2:46][CH2:45][CH2:44]1.C1(C)C=CC=CC=1.C(O)(C)C>ClCCl>[C:31]1([CH:30]([C:37]2[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=2)[CH2:29][NH:28][C:9]2[N:8]=[C:7]([C:5]([NH:4][CH2:3][CH2:2][NH:1][C:52]([NH:51][CH2:50][CH2:49][N:43]3[CH2:48][CH2:47][CH2:46][CH2:45][CH2:44]3)=[O:53])=[O:6])[N:15]=[C:14]3[C:10]=2[N:11]=[CH:12][N:13]3[C@H:16]2[C@H:20]([OH:21])[C@H:19]([OH:22])[C@@H:18]([C:23]([NH:25][CH2:26][CH3:27])=[O:24])[O:17]2)[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1"]}
{"input": "CC(C)(C)OC(=O)N1CCNCC1.CN1CCCC1=O.NC1=NC(Cl)=CC=C1[N+](=O)[O-].O.O=C([O-])[O-].[K+]", "output": "CC(C)(C)OC(=O)N1CCN(C2=CN=C(N)C([N+](=O)[O-])=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:7]([N+:8]([O-:10])=[O:9])=[CH:6][CH:5]=[C:4](Cl)[N:3]=1.[C:12]([O:16][C:17]([N:19]1[CH2:24][CH2:23][NH:22][CH2:21][CH2:20]1)=[O:18])([CH3:15])([CH3:14])[CH3:13].C(=O)([O-])[O-].[K+].[K+].O>CN1CCCC1=O>[NH2:1][C:2]1[C:7]([N+:8]([O-:10])=[O:9])=[CH:6][C:5]([N:22]2[CH2:21][CH2:20][N:19]([C:17]([O:16][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:18])[CH2:24][CH2:23]2)=[CH:4][N:3]=1"]}
{"input": "C1COCCO1.CC(C)(C)OC(=O)NC1=NC(Br)=NS1.CS(=O)(=O)C1=CC=C(B(O)O)C=C1.O.[Cs+].[F-].[Pd]", "output": "CC(C)(C)OC(=O)NC1=NC(C2=CC=C(S(C)(=O)=O)C=C2)=NS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[N:6]=[C:5]([NH:7][C:8](=[O:14])[O:9][C:10]([CH3:13])([CH3:12])[CH3:11])[S:4][N:3]=1.[CH3:15][S:16]([C:19]1[CH:24]=[CH:23][C:22](B(O)O)=[CH:21][CH:20]=1)(=[O:18])=[O:17].[F-].[Cs+].O1CCOCC1>[Pd].O>[CH3:15][S:16]([C:19]1[CH:24]=[CH:23][C:22]([C:2]2[N:6]=[C:5]([NH:7][C:8](=[O:14])[O:9][C:10]([CH3:13])([CH3:12])[CH3:11])[S:4][N:3]=2)=[CH:21][CH:20]=1)(=[O:18])=[O:17]"]}
{"input": "C1=CC=C2OCCCC2=C1.CN(C)C=O.O=CC1=CC=CC=C1O", "output": "C1=CCCCC=C1.C1CCC2OC2CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH2:4]CC1.[CH:11]1[CH:16]=[C:15]([CH:17]=O)[C:14](O)=[CH:13][CH:12]=1>CN(C=O)C>[CH2:6]1[CH2:4][CH2:5][CH:10]2[O:1][CH:9]2[CH2:8][CH2:7]1.[CH:15]1[CH2:17][CH2:14][CH2:13][CH:12]=[CH:11][CH:16]=1"]}
{"input": "C(=NC1CCCCC1)=NC1CCCCC1.CC1=CC=CC=C1.CC[C@H]1CC[C@H](C(=O)O)CC1.CN(C)C1=CC=CC=N1.OC1=CC=C(OC(F)(F)F)C=C1", "output": "CC[C@H]1CC[C@H](C(=O)OC2=CC=C(OC(F)(F)F)C=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1(N=C=NC2CCCCC2)CCCCC1.[F:16][C:17]([F:27])([F:26])[O:18][C:19]1[CH:24]=[CH:23][C:22]([OH:25])=[CH:21][CH:20]=1.CN(C1C=CC=CN=1)C.[CH2:37]([C@H:39]1[CH2:44][CH2:43][C@H:42]([C:45](O)=[O:46])[CH2:41][CH2:40]1)[CH3:38]>C1(C)C=CC=CC=1>[CH2:37]([C@H:39]1[CH2:44][CH2:43][C@H:42]([C:45]([O:25][C:22]2[CH:21]=[CH:20][C:19]([O:18][C:17]([F:26])([F:27])[F:16])=[CH:24][CH:23]=2)=[O:46])[CH2:41][CH2:40]1)[CH3:38]"]}
{"input": "C1=CC=NC=C1.CN1N=NN=C1C(=NOCC1=CC=CC(C=O)=N1)C1=CC=CC=C1.Cl.NO", "output": "CN1N=NN=C1C(=NOCC1=CC=CC(C=NO)=N1)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[C:6]([C:7](=[N:14][O:15][CH2:16][C:17]2[N:22]=[C:21]([CH:23]=O)[CH:20]=[CH:19][CH:18]=2)[C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)=[N:5][N:4]=[N:3]1.Cl.[NH2:26][OH:27]>N1C=CC=CC=1>[OH:27][N:26]=[CH:23][C:21]1[N:22]=[C:17]([CH2:16][O:15][N:14]=[C:7]([C:6]2[N:2]([CH3:1])[N:3]=[N:4][N:5]=2)[C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[CH:18]=[CH:19][CH:20]=1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.CC(O)=S.CCOC1=CC([C@@H](CCO)N2CC3=CC=CC(NC(=O)C4CC4)=C3C2=O)=CC=C1OC.CO", "output": "CCOC1=CC([C@@H](CCSC(C)=O)N2CC3=CC=CC(NC(=O)C4CC4)=C3C2=O)=CC=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]1[CH:5]=[C:6]([C@H:12]([N:16]2[C:24](=[O:25])[C:23]3[C:18](=[CH:19][CH:20]=[CH:21][C:22]=3[NH:26][C:27]([CH:29]3[CH2:31][CH2:30]3)=[O:28])[CH2:17]2)[CH2:13][CH2:14]O)[CH:7]=[CH:8][C:9]=1[O:10][CH3:11])[CH3:2].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[C:51]([OH:54])(=[S:53])[CH3:52].CC(OC(/N=N/C(OC(C)C)=O)=O)C>C1COCC1.CO>[CH:29]1([C:27]([NH:26][C:22]2[CH:21]=[CH:20][CH:19]=[C:18]3[C:23]=2[C:24](=[O:25])[N:16]([C@@H:12]([C:6]2[CH:7]=[CH:8][C:9]([O:10][CH3:11])=[C:4]([O:3][CH2:1][CH3:2])[CH:5]=2)[CH2:13][CH2:14][S:53][C:51](=[O:54])[CH3:52])[CH2:17]3)=[O:28])[CH2:31][CH2:30]1"]}
{"input": "CCCC(O)CNCC1=CC=C(C(=O)OC)C=C1.Cl.O=C(O)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1", "output": "CCCC(=O)C1=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2C(=O)N1CC1=CC=C(C(=O)OC)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[CH3:2][O:3][C:4](=[O:19])[C:5]1[CH:10]=[CH:9][C:8]([CH2:11][NH:12][CH2:13][CH:14]([OH:18])[CH2:15][CH2:16][CH3:17])=[CH:7][CH:6]=1.[C:20]([C:28]1[CH:36]=[C:35]([Cl:37])[CH:34]=[CH:33][C:29]=1[C:30](O)=[O:31])(=O)[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1>>[CH3:2][O:3][C:4](=[O:19])[C:5]1[CH:6]=[CH:7][C:8]([CH2:11][N:12]2[C:13]([C:14](=[O:18])[CH2:15][CH2:16][CH3:17])=[C:20]([C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=3)[C:28]3[C:29](=[CH:33][CH:34]=[C:35]([Cl:37])[CH:36]=3)[C:30]2=[O:31])=[CH:9][CH:10]=1"]}
{"input": "C#CCNC(=O)C1=CC=CC(F)=C1NC1=NC(Cl)=NC=C1Cl.COCC(=O)NC1CC(C)(C)C2=CC=C(N)C=C2NC1=O", "output": "C#CCNC(=O)C1=CC=CC(F)=C1NC1=NC(NC2=CC=C3C(=C2)NC(=O)C(NC(=O)COC)CC3(C)C)=NC=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:21]=[CH:20][C:5]2[C:6]([CH3:19])([CH3:18])[CH2:7][CH:8]([NH:12][C:13](=[O:17])[CH2:14][O:15][CH3:16])[C:9](=[O:11])[NH:10][C:4]=2[CH:3]=1.Cl[C:23]1[N:28]=[C:27]([NH:29][C:30]2[C:41]([F:42])=[CH:40][CH:39]=[CH:38][C:31]=2[C:32]([NH:34][CH2:35][C:36]#[CH:37])=[O:33])[C:26]([Cl:43])=[CH:25][N:24]=1>>[Cl:43][C:26]1[C:27]([NH:29][C:30]2[C:41]([F:42])=[CH:40][CH:39]=[CH:38][C:31]=2[C:32]([NH:34][CH2:35][C:36]#[CH:37])=[O:33])=[N:28][C:23]([NH:1][C:2]2[CH:21]=[CH:20][C:5]3[C:6]([CH3:19])([CH3:18])[CH2:7][CH:8]([NH:12][C:13](=[O:17])[CH2:14][O:15][CH3:16])[C:9](=[O:11])[NH:10][C:4]=3[CH:3]=2)=[N:24][CH:25]=1"]}
{"input": "CC#N.CCN(CC)CC.ClC1=CN2C=CN=C2C=N1.FC(F)(F)SCl", "output": "FC(F)(F)SC1=CN=C2C=NC(Cl)=CN12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[N:3]=[CH:4][C:5]2[N:6]([CH:8]=[CH:9][N:10]=2)[CH:7]=1.C(N(CC)CC)C.[F:18][C:19]([F:23])([F:22])[S:20]Cl>C(#N)C>[Cl:1][C:2]1[N:3]=[CH:4][C:5]2[N:6]([C:8]([S:20][C:19]([F:23])([F:22])[F:18])=[CH:9][N:10]=2)[CH:7]=1"]}
{"input": "CCCCCCO.O=C1C=CC(O)N1", "output": "CCCCCCOC1C=CC(=O)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH:2]1[NH:6][C:5](=[O:7])[CH:4]=[CH:3]1.[CH2:8](O)[CH2:9][CH2:10][CH2:11][CH2:12][CH3:13]>>[CH2:8]([O:1][CH:2]1[NH:6][C:5](=[O:7])[CH:4]=[CH:3]1)[CH2:9][CH2:10][CH2:11][CH2:12][CH3:13]"]}
{"input": "CO.COC(=O)C1=CC=C(C2=CC(Cl)=C(C[C@@H]3CCN([C@H]4CC[C@H](OC)CC4)C3=O)C(Cl)=C2)C=C1.[Na+].[OH-]", "output": "CO[C@H]1CC[C@H](N2CC[C@@H](CC3=C(Cl)C=C(C4=CC=C(C(=O)O)C=C4)C=C3Cl)C2=O)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3]([C:5]1[CH:10]=[CH:9][C:8]([C:11]2[CH:16]=[C:15]([Cl:17])[C:14]([CH2:18][C@@H:19]3[CH2:23][CH2:22][N:21]([C@H:24]4[CH2:29][CH2:28][C@H:27]([O:30][CH3:31])[CH2:26][CH2:25]4)[C:20]3=[O:32])=[C:13]([Cl:33])[CH:12]=2)=[CH:7][CH:6]=1)=[O:4].[OH-].[Na+]>CO>[Cl:33][C:13]1[CH:12]=[C:11]([C:8]2[CH:7]=[CH:6][C:5]([C:3]([OH:4])=[O:2])=[CH:10][CH:9]=2)[CH:16]=[C:15]([Cl:17])[C:14]=1[CH2:18][C@@H:19]1[CH2:23][CH2:22][N:21]([C@H:24]2[CH2:25][CH2:26][C@H:27]([O:30][CH3:31])[CH2:28][CH2:29]2)[C:20]1=[O:32]"]}
{"input": "C1CCOC1.CC(C)(C)O.CC1=NC=C(C(=O)O)C(OC2=CC=CC=C2C)=N1.CCN(CC)CC", "output": "CC1=NC=C(NC(=O)OC(C)(C)C)C(OC2=CC=CC=C2C)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[N:7]=[C:6]([O:8][C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=2[CH3:15])[C:5](C(O)=O)=[CH:4][N:3]=1.C([N:21]([CH2:24]C)CC)C.[C:26]([OH:30])([CH3:29])([CH3:28])[CH3:27].C1C[O:34]CC1>>[C:26]([O:30][C:24](=[O:34])[NH:21][C:5]1[C:6]([O:8][C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=2[CH3:15])=[N:7][C:2]([CH3:1])=[N:3][CH:4]=1)([CH3:29])([CH3:28])[CH3:27]"]}
{"input": "NC1CCCCC1CO.O=C(O)C1=CC=CC(C2CCCCC2)=N1", "output": "O=C(NC1CCCCC1CO)C1=CC=CC(C2CCCCC2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([C:7]2[N:12]=[C:11]([C:13]([OH:15])=O)[CH:10]=[CH:9][CH:8]=2)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[NH2:16][CH:17]1[CH2:22][CH2:21][CH2:20][CH2:19][CH:18]1[CH2:23][OH:24]>>[OH:24][CH2:23][CH:18]1[CH2:19][CH2:20][CH2:21][CH2:22][CH:17]1[NH:16][C:13]([C:11]1[CH:10]=[CH:9][CH:8]=[C:7]([CH:1]2[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]2)[N:12]=1)=[O:15]"]}
{"input": "C=O.CCO.CN1CCNCC1.O=C1NC2=CC=CC=C2/C1=C/C1=CC=CN1", "output": "CN1CCN(CN2C(=O)C(=CC3=CC=CN3)C3=CC=CC=C32)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH:5]=[CH:4][CH:3]=[C:2]1/[CH:6]=[C:7]1\\[C:8](=[O:16])[NH:9][C:10]2[C:15]\\1=[CH:14][CH:13]=[CH:12][CH:11]=2.[CH2:17]=O.[CH3:19][N:20]1[CH2:25][CH2:24][NH:23][CH2:22][CH2:21]1>CCO>[CH3:19][N:20]1[CH2:25][CH2:24][N:23]([CH2:17][N:9]2[C:10]3[C:15](=[CH:14][CH:13]=[CH:12][CH:11]=3)[C:7](=[CH:6][C:2]3[NH:1][CH:5]=[CH:4][CH:3]=3)[C:8]2=[O:16])[CH2:22][CH2:21]1"]}
{"input": "CC1=CC=C(S(=O)(=O)Cl)C=C1.CN(C)C1CCC2=C(C1)C1=CC(N)=CC=C1N2", "output": "CC1=CC=C(S(=O)(=O)NC2=CC=C3NC4=C(CC(N(C)C)CC4)C3=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:3]=[C:4]2[C:12](=[CH:13][CH:14]=1)[NH:11][C:10]1[CH2:9][CH2:8][CH:7]([N:15]([CH3:17])[CH3:16])[CH2:6][C:5]2=1.[CH3:18][C:19]1[CH:24]=[CH:23][C:22]([S:25](Cl)(=[O:27])=[O:26])=[CH:21][CH:20]=1>>[CH3:18][C:19]1[CH:24]=[CH:23][C:22]([S:25]([NH:1][C:2]2[CH:3]=[C:4]3[C:12](=[CH:13][CH:14]=2)[NH:11][C:10]2[CH2:9][CH2:8][CH:7]([N:15]([CH3:17])[CH3:16])[CH2:6][C:5]3=2)(=[O:27])=[O:26])=[CH:21][CH:20]=1"]}
{"input": "CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CN(C)C=O.COC1=CC=C(CN(CC#CC2=CC=C(CNC(=O)OCC3=CC=CC=C3)C=C2)C(=O)C2=CC(Br)=CN2)C(OC)=C1.[Cl-].[Na+].[Pd+2]", "output": "COC1=CC=C(CN2C=C(CC3=CC=C(CNC(=O)OCC4=CC=CC=C4)C=C3)N3C=C(Br)C=C3C2=O)C(OC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]([C:7]([N:9]([CH2:21][C:22]#[C:23][C:24]2[CH:41]=[CH:40][C:27]([CH2:28][NH:29][C:30](=[O:39])[O:31][CH2:32][C:33]3[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=3)=[CH:26][CH:25]=2)[CH2:10][C:11]2[CH:16]=[CH:15][C:14]([O:17][CH3:18])=[CH:13][C:12]=2[O:19][CH3:20])=[O:8])[NH:5][CH:6]=1.C([O-])(=O)C.[Na+]>CN(C)C=O.[Cl-].C([N+](CCCC)(CCCC)CCCC)CCC.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[Br:1][C:2]1[CH:3]=[C:4]2[C:7](=[O:8])[N:9]([CH2:10][C:11]3[CH:16]=[CH:15][C:14]([O:17][CH3:18])=[CH:13][C:12]=3[O:19][CH3:20])[CH:21]=[C:22]([CH2:23][C:24]3[CH:25]=[CH:26][C:27]([CH2:28][NH:29][C:30](=[O:39])[O:31][CH2:32][C:33]4[CH:34]=[CH:35][CH:36]=[CH:37][CH:38]=4)=[CH:40][CH:41]=3)[N:5]2[CH:6]=1"]}
{"input": "CNC1=NC=CC(C2=CC=CC=C2OC2=CC=C(N)C=C2)=N1.S=C(OC1=CC=CC=N1)OC1=CC=CC=N1", "output": "CNC1=NC=CC(C2=CC=CC=C2OC2=CC=C(N=C=S)C=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:22]=[CH:21][C:5]([O:6][C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=2[C:13]2[CH:18]=[CH:17][N:16]=[C:15]([NH:19][CH3:20])[N:14]=2)=[CH:4][CH:3]=1.C1C=C(O[C:30](OC2N=CC=CC=2)=[S:31])N=CC=1>>[N:1]([C:2]1[CH:22]=[CH:21][C:5]([O:6][C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=2[C:13]2[CH:18]=[CH:17][N:16]=[C:15]([NH:19][CH3:20])[N:14]=2)=[CH:4][CH:3]=1)=[C:30]=[S:31]"]}
{"input": "COC(=O)C1=C(C)C=C(C2=CN=C(OC)C(OC)=C2)C=C1C.ClC(Cl)(Cl)Cl.O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1.O=C([O-])[O-].O=C1CCC(=O)N1Br.[K+]", "output": "COC(=O)C1=C(C)C=C(C2=CN=C(OC)C(OC)=C2)C=C1CBr", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[C:5]([C:11]2[CH:20]=[C:19]([CH3:21])[C:14]([C:15]([O:17][CH3:18])=[O:16])=[C:13]([CH3:22])[CH:12]=2)[CH:6]=[N:7][C:8]=1[O:9][CH3:10].C([O-])([O-])=O.[K+].[K+].C1C(=O)N([Br:36])C(=O)C1.C(OOC(=O)C1C=CC=CC=1)(=O)C1C=CC=CC=1>C(Cl)(Cl)(Cl)Cl>[Br:36][CH2:21][C:19]1[CH:20]=[C:11]([C:5]2[CH:6]=[N:7][C:8]([O:9][CH3:10])=[C:3]([O:2][CH3:1])[CH:4]=2)[CH:12]=[C:13]([CH3:22])[C:14]=1[C:15]([O:17][CH3:18])=[O:16]"]}
{"input": "C=CC(C)=O.CC(C)=O.Cl.NC1=CC=C([N+](=O)[O-])C=C1.O.O=N[O-].[Na+].[OH-]", "output": "CC(=O)C(Cl)CC1=CC=C([N+](=O)[O-])C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:10]=[CH:9][C:7](N)=[CH:6][CH:5]=1)([O-:3])=[O:2].N([O-])=O.[Na+].[OH-].[Na+].[CH3:17][C:18](=[O:21])[CH:19]=[CH2:20].[ClH:22]>O.CC(C)=O>[Cl:22][CH:19]([CH2:20][C:7]1[CH:9]=[CH:10][C:4]([N+:1]([O-:3])=[O:2])=[CH:5][CH:6]=1)[C:18](=[O:21])[CH3:17]"]}
{"input": "CC(C)(C)O.CCN(CC)CC.ClCCl.NC1=CC=C(C(=O)O)C=N1.O.O=S(Cl)Cl", "output": "CC(C)(C)OC(=O)C1=CC=C(N)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:7]=[CH:6][C:5]([C:8]([OH:10])=[O:9])=[CH:4][CH:3]=1.S(Cl)(Cl)=O.C(N(CC)CC)C.[C:22](O)([CH3:25])([CH3:24])[CH3:23]>ClCCl.O>[NH2:1][C:2]1[N:7]=[CH:6][C:5]([C:8]([O:10][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:9])=[CH:4][CH:3]=1"]}
{"input": "C=C(C(=O)OC)C1=CC(C)=NO1.CC(C)C[Al+]CC(C)C.CC1=CC=CC=C1.CO.ClCCl.O.[H-]", "output": "CC1=NOC(C=CCO)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:6]=[C:5]([C:7](=[CH2:12])C(OC)=O)[O:4][N:3]=1.[H-].C([Al+]CC(C)C)C(C)C.[CH3:23][OH:24].O>ClCCl.C1(C)C=CC=CC=1>[CH3:1][C:2]1[CH:6]=[C:5]([CH:7]=[CH:12][CH2:23][OH:24])[O:4][N:3]=1"]}
{"input": "CCOC(=O)C1=C(N)SC2=CC=CC=C12.CS(C)=O.O=[N+]([O-])C1=CC=C(Br)C=C1Br", "output": "CCOC(=O)C1=C(NC2=CC(Br)=CC=C2[N+](=O)[O-])SC2=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[S:6][C:5]2[CH:7]=[CH:8][CH:9]=[CH:10][C:4]=2[C:3]=1[C:11]([O:13][CH2:14][CH3:15])=[O:12].Br[C:17]1[CH:22]=[C:21]([Br:23])[CH:20]=[CH:19][C:18]=1[N+:24]([O-:26])=[O:25]>CS(C)=O>[Br:23][C:21]1[CH:20]=[CH:19][C:18]([N+:24]([O-:26])=[O:25])=[C:17]([CH:22]=1)[NH:1][C:2]1[S:6][C:5]2[CH:7]=[CH:8][CH:9]=[CH:10][C:4]=2[C:3]=1[C:11]([O:13][CH2:14][CH3:15])=[O:12]"]}
{"input": "CC(C)N(CCCl)C(C)C.CC1=CC=C2NC(=S)NC2=C1.CCO.Cl.O=C([O-])O.[Na+]", "output": "CC1=CC=C2N=C(SCCN(C(C)C)C(C)C)NC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:11]=[CH:10][C:5]2[NH:6][C:7](=[S:9])[NH:8][C:4]=2[CH:3]=1.Cl.[CH:13]([N:16]([CH:20]([CH3:22])[CH3:21])[CH2:17][CH2:18]Cl)([CH3:15])[CH3:14].C(=O)([O-])O.[Na+]>C(O)C>[CH:13]([N:16]([CH:20]([CH3:22])[CH3:21])[CH2:17][CH2:18][S:9][C:7]1[NH:8][C:4]2[CH:3]=[C:2]([CH3:1])[CH:11]=[CH:10][C:5]=2[N:6]=1)([CH3:15])[CH3:14]"]}
{"input": "CO.Cl.O=CNC1=NC(C(=O)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@H]23)=CS1", "output": "NC1=NC(C(=O)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@H]23)=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.C([NH:4][C:5]1[S:6][CH:7]=[C:8]([C:10](=[O:26])[C:11]([NH:13][CH:14]2[C:24](=[O:25])[N:16]3[C:17]([C:21]([OH:23])=[O:22])=[CH:18][CH2:19][S:20][C@H:15]23)=[O:12])[N:9]=1)=O>CO>[NH2:4][C:5]1[S:6][CH:7]=[C:8]([C:10](=[O:26])[C:11]([NH:13][CH:14]2[C:24](=[O:25])[N:16]3[C:17]([C:21]([OH:23])=[O:22])=[CH:18][CH2:19][S:20][C@H:15]23)=[O:12])[N:9]=1"]}
{"input": "CC1=CC(F)=CC(N=NC2=CC=CC=C2O)(C2=CC=CC=C2)C1O.CCOC(C)=O.[Pd]", "output": "CC1=CC(F)=CC(N)=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[C:6]([CH3:8])[CH:5]([OH:9])[C:4](C2C=CC=CC=2)([N:10]=NC2C=CC=CC=2O)[CH:3]=1>C(OCC)(=O)C.[Pd]>[NH2:10][C:4]1[CH:3]=[C:2]([F:1])[CH:7]=[C:6]([CH3:8])[C:5]=1[OH:9]"]}
{"input": "CC(C)(C)OC(=O)N1CC(CO)C(C2=CC=C(COCCOCC3=CC=CC=C3)C=C2)C(OCC2=CC=C3C=CC=CC3=C2)C1.COCCBr", "output": "COCCOCC1CN(C(=O)OC(C)(C)C)CC(OCC2=CC=C3C=CC=CC3=C2)C1C1=CC=C(COCCOCC2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][CH2:9][CH2:10][O:11][CH2:12][C:13]1[CH:18]=[CH:17][C:16]([CH:19]2[CH:24]([O:25][CH2:26][C:27]3[CH:36]=[CH:35][C:34]4[C:29](=[CH:30][CH:31]=[CH:32][CH:33]=4)[CH:28]=3)[CH2:23][N:22]([C:37]([O:39][C:40]([CH3:43])([CH3:42])[CH3:41])=[O:38])[CH2:21][CH:20]2[CH2:44][OH:45])=[CH:15][CH:14]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:46][O:47][CH2:48][CH2:49]Br>>[CH2:1]([O:8][CH2:9][CH2:10][O:11][CH2:12][C:13]1[CH:14]=[CH:15][C:16]([CH:19]2[CH:24]([O:25][CH2:26][C:27]3[CH:36]=[CH:35][C:34]4[C:29](=[CH:30][CH:31]=[CH:32][CH:33]=4)[CH:28]=3)[CH2:23][N:22]([C:37]([O:39][C:40]([CH3:41])([CH3:42])[CH3:43])=[O:38])[CH2:21][CH:20]2[CH2:44][O:45][CH2:49][CH2:48][O:47][CH3:46])=[CH:17][CH:18]=1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "CCC1=CC(C(=O)OC)=C(N)S1.CCN(CC)CC.COC(=O)CN.Cl.ClCCl.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl", "output": "CCC1=CC2=C(NC(=O)N(CC(=O)OC)C2=O)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[S:3][C:4]([CH2:11][CH3:12])=[CH:5][C:6]=1[C:7]([O:9]C)=O.Cl[C:14](Cl)([O:16]C(=O)OC(Cl)(Cl)Cl)Cl.C(N(CC)CC)C.Cl.[CH3:33][O:34][C:35](=[O:38])[CH2:36][NH2:37]>C(Cl)Cl>[CH2:11]([C:4]1[S:3][C:2]2[NH:1][C:14](=[O:16])[N:37]([CH2:36][C:35]([O:34][CH3:33])=[O:38])[C:7](=[O:9])[C:6]=2[CH:5]=1)[CH3:12]"]}
{"input": "NNC1=CC=C(C2=CC=CC(Cl)=C2)N=N1.O=C(Cl)CCl", "output": "ClCC1=NN=C2C=CC(C3=CC=CC(Cl)=C3)=NN12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([C:8]2[N:13]=[N:12][C:11]([NH:14][NH2:15])=[CH:10][CH:9]=2)[CH:5]=[CH:6][CH:7]=1.[Cl:16][CH2:17][C:18](Cl)=O>>[Cl:16][CH2:17][C:18]1[N:12]2[N:13]=[C:8]([C:4]3[CH:5]=[CH:6][CH:7]=[C:2]([Cl:1])[CH:3]=3)[CH:9]=[CH:10][C:11]2=[N:14][N:15]=1"]}
{"input": "CN1C=CC2=CC(Br)=CN=C21.NC1=CC=CC=C1", "output": "CN1C=CC2=CC=C(NC3=CC=CC=C3)N=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Br[C:9]1[CH:10]=[C:11]2[CH:17]=[CH:16][N:15]([CH3:18])[C:12]2=[N:13][CH:14]=1>>[CH3:18][N:15]1[C:12]2=[N:13][C:14]([NH:1][C:2]3[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=3)=[CH:9][CH:10]=[C:11]2[CH:17]=[CH:16]1"]}
{"input": "C1CCC2=NCCCN2CC1.C1CCOC1.COC(=O)C1=CC=C(CC2=CCC3=CC=C(NC(=O)C(F)(F)F)C=C23)C(OC)=C1.COC(=O)C1=CC=C(CC2C=CC3=CC=C(NC(=O)C(F)(F)F)C=C32)C(OC)=C1", "output": "COC(=O)C1=CC=C(CC2=CCC3=CC=C(NC(=O)C(F)(F)F)C=C23)C(OC)(OC)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:10]=[CH:11][C:12]=1[CH2:13][C:14]1[C:22]2[C:17](=[CH:18][CH:19]=[C:20]([NH:23][C:24](=[O:29])[C:25]([F:28])([F:27])[F:26])[CH:21]=2)[CH2:16][CH:15]=1)[C:6]([O:8][CH3:9])=[O:7].[CH3:30][O:31]C1C=C(C=CC=1CC1C2C(=CC=C(NC(=O)C(F)(F)F)C=2)C=C1)C(OC)=O.N12CCCN=C1CCCCC2>O1CCCC1>[CH3:1][O:2][C:3]1([O:31][CH3:30])[C:12]([CH2:13][C:14]2[C:22]3[C:17](=[CH:18][CH:19]=[C:20]([NH:23][C:24](=[O:29])[C:25]([F:27])([F:28])[F:26])[CH:21]=3)[CH2:16][CH:15]=2)=[CH:11][CH:10]=[C:5]([C:6]([O:8][CH3:9])=[O:7])[CH2:4]1"]}
{"input": "C(=NC1CCCCC1)=NC1CCCCC1.CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCC1=CC=CC=C1)C(=O)O.CN(C)C=O.COC(=O)[C@@H](N)CC1=CC=CC=C1.Cl.ON1N=NC2=CC=CC=C21", "output": "COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]([C:18]([O:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)=[O:19])[C@@H:2]([C:15]([OH:17])=O)[CH2:3][CH2:4][CH2:5][CH2:6][NH:7][C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9].[NH2:28][C@H:29]([C:37]([O:39][CH3:40])=[O:38])[CH2:30][C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1.Cl.C1C=CC2N(O)N=NC=2C=1.C1CCC(N=C=NC2CCCCC2)CC1>CN(C)C=O>[NH:1]([C:18]([O:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)=[O:19])[C@@H:2]([C:15]([NH:28][C@H:29]([C:37]([O:39][CH3:40])=[O:38])[CH2:30][C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1)=[O:17])[CH2:3][CH2:4][CH2:5][CH2:6][NH:7][C:8]([O:10][C:11]([CH3:12])([CH3:13])[CH3:14])=[O:9]"]}
{"input": "C=CCO.CC1=CC=CC=C1.CCN(CC)CC.COC1=CC2=NC=CC(OC3=CC=C(N)C(C)=C3C)=C2C=C1OC.ClCCl.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.O=C([O-])O.[Na+]", "output": "C=CCOC(=O)NC1=CC=C(OC2=CC=NC3=CC(OC)=C(OC)C=C23)C(C)=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][C:12]=1[O:13][CH3:14])[N:9]=[CH:8][CH:7]=[C:6]2[O:15][C:16]1[CH:22]=[CH:21][C:19]([NH2:20])=[C:18]([CH3:23])[C:17]=1[CH3:24].Cl[C:26](Cl)([O:28][C:29](=[O:35])OC(Cl)(Cl)Cl)Cl.[CH2:37](O)[CH:38]=C.C(=O)(O)[O-].[Na+]>C(Cl)Cl.C(N(CC)CC)C.C1(C)C=CC=CC=1>[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][C:12]=1[O:13][CH3:14])[N:9]=[CH:8][CH:7]=[C:6]2[O:15][C:16]1[CH:22]=[CH:21][C:19]([NH:20][C:29](=[O:35])[O:28][CH2:26][CH:37]=[CH2:38])=[C:18]([CH3:23])[C:17]=1[CH3:24]"]}
{"input": "C1=CNC=N1.CC(C)(C)[Si](C)(C)Cl.CC(O)C(CC1=CC=C(Cl)C(Cl)=C1)C(=O)OC(C)(C)C.CCOCC.CN(C)C=O", "output": "CC(O[Si](C)(C)C(C)(C)C)C(CO)CC1=CC=C(Cl)C(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([CH:17]=[CH:18][C:19]=1[Cl:20])[CH2:5][CH:6]([CH:14]([OH:16])[CH3:15])[C:7]([O:9]C(C)(C)C)=O.[C:21]([Si:25]([CH3:28])([CH3:27])Cl)([CH3:24])([CH3:23])[CH3:22].N1C=CN=C1>CN(C)C=O.C(OCC)C>[Cl:1][C:2]1[CH:3]=[C:4]([CH:17]=[CH:18][C:19]=1[Cl:20])[CH2:5][CH:6]([CH:14]([O:16][Si:25]([C:21]([CH3:24])([CH3:23])[CH3:22])([CH3:28])[CH3:27])[CH3:15])[CH2:7][OH:9]"]}
{"input": "NC1=CC(NC(=O)C2=CC=NC(N3CCOCC3)=C2)=CC=C1Cl.O=C(Cl)C1=CC=NC(Cl)=C1", "output": "O=C(NC1=CC=C(Cl)C(NC(=O)C2=CC=NC(Cl)=C2)=C1)C1=CC=NC(N2CCOCC2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[C:6]([C:8](Cl)=[O:9])[CH:5]=[CH:4][N:3]=1.[NH2:11][C:12]1[CH:13]=[C:14]([NH:19][C:20]([C:22]2[CH:27]=[CH:26][N:25]=[C:24]([N:28]3[CH2:33][CH2:32][O:31][CH2:30][CH2:29]3)[CH:23]=2)=[O:21])[CH:15]=[CH:16][C:17]=1[Cl:18]>>[Cl:1][C:2]1[CH:7]=[C:6]([C:8]([NH:11][C:12]2[CH:13]=[C:14]([NH:19][C:20]([C:22]3[CH:27]=[CH:26][N:25]=[C:24]([N:28]4[CH2:29][CH2:30][O:31][CH2:32][CH2:33]4)[CH:23]=3)=[O:21])[CH:15]=[CH:16][C:17]=2[Cl:18])=[O:9])[CH:5]=[CH:4][N:3]=1"]}
{"input": "CC1=NC2=CC(C=O)=CC=C2S1.CCOC(=O)C(C)CC(N)C1=C(OC)C=CC=C1OC", "output": "COC1=CC=CC(OC)=C1C1CC(C)C(=O)N1CC1=CC=C2SC(C)=NC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][CH:2]([C:11]1[C:16]([O:17][CH3:18])=[CH:15][CH:14]=[CH:13][C:12]=1[O:19][CH3:20])[CH2:3][CH:4]([CH3:10])[C:5]([O:7]CC)=O.[CH3:21][C:22]1[S:23][C:24]2[CH:30]=[CH:29][C:28]([CH:31]=O)=[CH:27][C:25]=2[N:26]=1>>[CH3:18][O:17][C:16]1[CH:15]=[CH:14][CH:13]=[C:12]([O:19][CH3:20])[C:11]=1[CH:2]1[N:1]([CH2:31][C:28]2[CH:29]=[CH:30][C:24]3[S:23][C:22]([CH3:21])=[N:26][C:25]=3[CH:27]=2)[C:5](=[O:7])[CH:4]([CH3:10])[CH2:3]1"]}
{"input": "CCCCC1C(=O)OC(C(C)C(O)CCCNC(=N)N)C(C)C=C(C)CCCCC(O)CC(O)CC(O)CC(O)CC(O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C(C)C(O)CCCC(O)CCCC(O)CCC(C)C1O.CO.O.O=C(O)CCl.O=C([O-])[O-].O=S(=O)([O-])[O-].[Ba+2]", "output": "O=C([O-])CCl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(=O)([O-])[O-].[Ba+2].[Cl:6][CH2:7][C:8]([OH:10])=[O:9].[CH3:11][CH2:12][CH2:13][CH2:14][CH:15]1[C:50](=[O:51])[O:49][CH:48]([CH:52]([CH:54]([OH:62])[CH2:55][CH2:56][CH2:57][NH:58][C:59]([NH2:61])=[NH:60])[CH3:53])[CH:47]([CH3:63])[CH:46]=[C:45]([CH3:64])[CH2:44][CH2:43][CH2:42][CH2:41][CH:40]([OH:65])[CH2:39][CH:38]([OH:66])[CH2:37][CH:36]([OH:67])[CH2:35][CH:34]([OH:68])[CH2:33][CH:32]([OH:69])[CH:31]([O:70][C@H:71]2[O:75][C@H:74]([CH2:76][OH:77])[C@@H:73]([OH:78])[C@@H:72]2[OH:79])[CH:30]=[C:29]([CH3:80])[CH:28]([OH:81])[CH2:27][CH2:26][CH2:25][CH:24]([OH:82])[CH2:23][CH2:22][CH2:21][CH:20]([OH:83])[CH2:19][CH2:18][CH:17]([CH3:84])[CH:16]1[OH:85].S([O-])([O-])(=O)=O>CO.O>[CH3:11][CH2:12][CH2:13][CH2:14][CH:15]1[C:50](=[O:51])[O:49][CH:48]([CH:52]([CH:54]([OH:62])[CH2:55][CH2:56][CH2:57][NH:58][C:59]([NH2:61])=[NH:60])[CH3:53])[CH:47]([CH3:63])[CH:46]=[C:45]([CH3:64])[CH2:44][CH2:43][CH2:42][CH2:41][CH:40]([OH:65])[CH2:39][CH:38]([OH:66])[CH2:37][CH:36]([OH:67])[CH2:35][CH:34]([OH:68])[CH2:33][CH:32]([OH:69])[CH:31]([O:70][C@H:71]2[O:75][C@H:74]([CH2:76][OH:77])[C@@H:73]([OH:78])[C@@H:72]2[OH:79])[CH:30]=[C:29]([CH3:80])[CH:28]([OH:81])[CH2:27][CH2:26][CH2:25][CH:24]([OH:82])[CH2:23][CH2:22][CH2:21][CH:20]([OH:83])[CH2:19][CH2:18][CH:17]([CH3:84])[CH:16]1[OH:85].[Cl:6][CH2:7][C:8]([O-:10])=[O:9]"]}
{"input": "CCN(C(C)C)C(C)C.CN(C)C=O.NC1=CC=C2NC=CC2=C1.NC1=NC(Cl)=CC(Cl)=N1", "output": "NC1=NC=CC(NC2=CC=C3NC=CC3=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:7]=[C:6](Cl)[CH:5]=[C:4](Cl)[N:3]=1.[NH2:10][C:11]1[CH:12]=[C:13]2[C:17](=[CH:18][CH:19]=1)[NH:16][CH:15]=[CH:14]2.C(N(C(C)C)CC)(C)C>CN(C)C=O>[NH2:1][C:2]1[N:7]=[C:6]([NH:10][C:11]2[CH:12]=[C:13]3[C:17](=[CH:18][CH:19]=2)[NH:16][CH:15]=[CH:14]3)[CH:5]=[CH:4][N:3]=1"]}
{"input": "COC(=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CNC2=CC=CC=C21.O=C(CBr)OCC1=CC=CC=C1", "output": "CC(C)(C)OC(=O)N[C@H]1CNC2=CC=CC=C2N(CC(=O)OCC2=CC=CC=C2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:25])[CH2:4][N:5]1[C:11]2[CH:12]=[CH:13][CH:14]=[CH:15][C:10]=2[NH:9][CH2:8][C@H:7]([NH:16][C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])[C:6]1=[O:24].BrCC(OC[C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1)=O>>[CH2:1]([O:2][C:3](=[O:25])[CH2:4][N:5]1[C:11]2[CH:12]=[CH:13][CH:14]=[CH:15][C:10]=2[NH:9][CH2:8][C@H:7]([NH:16][C:17]([O:19][C:20]([CH3:22])([CH3:21])[CH3:23])=[O:18])[C:6]1=[O:24])[C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1"]}
{"input": "CC(=O)[O-].CCOC(=O)C=[N+]=[N-].COC1=CC=C2C=CCCC2=C1.ClCCl.[Rh+3]", "output": "CCOC(=O)C1C2CCC3=CC(OC)=CC=C3C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:12]=[C:11]2[C:6]([CH:7]=[CH:8][CH2:9][CH2:10]2)=[CH:5][CH:4]=1.[N+](=[CH:15][C:16]([O:18][CH2:19][CH3:20])=[O:17])=[N-]>C([O-])(=O)C.[Rh+3].C([O-])(=O)C.C([O-])(=O)C.C(Cl)Cl>[CH3:1][O:2][C:3]1[CH:12]=[C:11]2[C:6](=[CH:5][CH:4]=1)[CH:7]1[CH:15]([C:16]([O:18][CH2:19][CH3:20])=[O:17])[CH:8]1[CH2:9][CH2:10]2"]}
{"input": "CC(C)N.CCC(C#N)(CC1CO1)C1=CC=CC=C1.CCO", "output": "CCC1(C2=CC=CC=C2)CC(CNC(C)C)OC1=N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:3]([C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)([CH2:6][CH:7]1[CH2:9][O:8]1)[C:4]#[N:5])[CH3:2].[CH:16]([NH2:19])([CH3:18])[CH3:17]>C(O)C>[CH2:1]([C:3]1([C:10]2[CH:11]=[CH:12][CH:13]=[CH:14][CH:15]=2)[C:4](=[NH:5])[O:8][CH:7]([CH2:9][NH:19][CH:16]([CH3:18])[CH3:17])[CH2:6]1)[CH3:2]"]}
{"input": "CC(C)(C)OC(=O)N(CC1=CC(C=O)=CC(Cl)=C1Cl)C1CC1.CO.[BH4-].[Na+]", "output": "CC(C)(C)OC(=O)N(CC1=CC(CO)=CC(Cl)=C1Cl)C1CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([N:4]([CH2:12][C:13]2[CH:18]=[C:17]([CH:19]=[O:20])[CH:16]=[C:15]([Cl:21])[C:14]=2[Cl:22])[C:5](=[O:11])[O:6][C:7]([CH3:10])([CH3:9])[CH3:8])[CH2:3][CH2:2]1.[BH4-].[Na+]>CO>[CH:1]1([N:4]([CH2:12][C:13]2[CH:18]=[C:17]([CH2:19][OH:20])[CH:16]=[C:15]([Cl:21])[C:14]=2[Cl:22])[C:5](=[O:11])[O:6][C:7]([CH3:9])([CH3:10])[CH3:8])[CH2:3][CH2:2]1"]}
{"input": "CN(C)C=O.O.O=C1C2=CC=CC=C2C(=O)N1CC1CN2CCOC3=C2C1=CC=C3.O=C1CCC(=O)N1Br", "output": "O=C1C2=CC=CC=C2C(=O)N1CC1CN2CCOC3=C2C1=CC(Br)=C3", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[C:11]2=[C:12]3[C:7](=[CH:8][CH:9]=[CH:10]2)[CH:6]([CH2:13][N:14]2[C:22](=[O:23])[C:21]4[C:16](=[CH:17][CH:18]=[CH:19][CH:20]=4)[C:15]2=[O:24])[CH2:5][N:4]3[CH2:3][CH2:2]1.[Br:25]N1C(=O)CCC1=O.O>CN(C=O)C>[Br:25][C:9]1[CH:8]=[C:7]2[C:12]3=[C:11]([O:1][CH2:2][CH2:3][N:4]3[CH2:5][CH:6]2[CH2:13][N:14]2[C:22](=[O:23])[C:21]3[C:16](=[CH:17][CH:18]=[CH:19][CH:20]=3)[C:15]2=[O:24])[CH:10]=1"]}
{"input": "CCCCCC.COC(OC)N(C)C.O=C1CC[C@@H](C2=CC=CC=C2F)C2=CC=CC=C12", "output": "CN(C)C=C1C[C@@H](C2=CC=CC=C2F)C2=CC=CC=C2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C@H:8]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[C:11](=[O:18])[CH2:10][CH2:9]1.CCCCCC.CO[CH:27](OC)[N:28]([CH3:30])[CH3:29]>>[CH3:27][N:28]([CH:30]=[C:10]1[CH2:9][C@@H:8]([C:3]2[CH:4]=[CH:5][CH:6]=[CH:7][C:2]=2[F:1])[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[C:11]1=[O:18])[CH3:29]"]}
{"input": "CO[C@@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC=CC=C1.Cl", "output": "CO[C@@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:28]=[CH:27][C:5]([O:6][CH2:7][CH2:8][CH2:9][N:10]2[CH2:15][CH2:14][C@@H:13]([NH:16]C(=O)C3C=CC=CC=3)[C@H:12]([O:25][CH3:26])[CH2:11]2)=[CH:4][CH:3]=1.Cl>>[F:1][C:2]1[CH:28]=[CH:27][C:5]([O:6][CH2:7][CH2:8][CH2:9][N:10]2[CH2:15][CH2:14][C@@H:13]([NH2:16])[C@H:12]([O:25][CH3:26])[CH2:11]2)=[CH:4][CH:3]=1"]}
{"input": "C1CCOC1.CCCN1C(=O)C2=C(N=CN2CN2CCCC2)N(CCC)C1=O.O=C1CCCC(=O)CCC1.[Li]CCCC", "output": "CCCN1C(=O)C2=C(N=C(C34CCCC(O)(CCC3)O4)N2)N(CCC)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:4]1[C:12](=[O:13])[C:11]2[N:10](CN3CCCC3)[CH:9]=[N:8][C:7]=2[N:6]([CH2:20][CH2:21][CH3:22])[C:5]1=[O:23])[CH2:2][CH3:3].[Li]CCCC.[C:29]1(=[O:38])[CH2:36][CH2:35][CH2:34][C:33](=[O:37])[CH2:32][CH2:31][CH2:30]1>C1COCC1>[OH:37][C:33]12[O:38][C:29]([C:9]3[NH:10][C:11]4[C:12](=[O:13])[N:4]([CH2:1][CH2:2][CH3:3])[C:5](=[O:23])[N:6]([CH2:20][CH2:21][CH3:22])[C:7]=4[N:8]=3)([CH2:36][CH2:35][CH2:34]1)[CH2:30][CH2:31][CH2:32]2"]}
{"input": "CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O.CC(C)=O.CCN(CC)CC.CCOC(C)=O.COC(=O)[C@@H](N)CC1=CNC=N1.Cl.ClCCl.O=C=O", "output": "COC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([NH:8][C@H:9]([C:17]([OH:19])=O)[CH2:10][C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1)=[O:7])([CH3:4])([CH3:3])[CH3:2].Cl.Cl.[CH3:22][O:23][C:24](=[O:33])[C@H:25]([CH2:27][C:28]1[N:32]=[CH:31][NH:30][CH:29]=1)[NH2:26].C(N(CC)CC)C.CC(C)=O.C(=O)=O>C(Cl)Cl.C(OCC)(=O)C>[CH3:22][O:23][C:24](=[O:33])[C@H:25]([CH2:27][C:28]1[N:32]=[CH:31][NH:30][CH:29]=1)[NH:26][C:17](=[O:19])[C@H:9]([CH2:10][C:11]1[CH:12]=[CH:13][CH:14]=[CH:15][CH:16]=1)[NH:8][C:6]([O:5][C:1]([CH3:2])([CH3:3])[CH3:4])=[O:7]"]}
{"input": "C/C(=C\\C1=CC=C(SC2=CC=NC=C2)C(C(F)(F)F)=C1)C(=O)O.SC1=CC=NC=C1", "output": "CCOC(=O)/C(C)=C/C1=CC=C(SC2=CC=NC=C2)C(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1[CH:6]=[CH:5][C:4]([S:7][C:8]2[CH:13]=[CH:12][C:11](/[CH:14]=[C:15](\\[CH3:19])/[C:16]([OH:18])=[O:17])=[CH:10][C:9]=2[C:20]([F:23])([F:22])[F:21])=[CH:3][CH:2]=1.S[C:25]1C=CN=C[CH:26]=1>>[N:1]1[CH:6]=[CH:5][C:4]([S:7][C:8]2[CH:13]=[CH:12][C:11](/[CH:14]=[C:15](\\[CH3:19])/[C:16]([O:18][CH2:25][CH3:26])=[O:17])=[CH:10][C:9]=2[C:20]([F:21])([F:23])[F:22])=[CH:3][CH:2]=1"]}
{"input": "C1COCCO1.CC(=O)NC1=CC=CC(B(O)O)=C1.CCOC(=O)C1=CSC(COC2=CC=C(I)C=C2)=N1.Cl.O.O=C([O-])[O-].[K+]", "output": "CC(=O)NC1=CC=CC(C2=CC=C(OCC3=NC(C(=O)O)=CS3)C=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:3][C:4]([C:6]1[N:7]=[C:8]([CH2:11][O:12][C:13]2[CH:18]=[CH:17][C:16](I)=[CH:15][CH:14]=2)[S:9][CH:10]=1)=[O:5])C.C(=O)([O-])[O-].[K+].[K+].[C:26]([NH:29][C:30]1[CH:31]=[C:32](B(O)O)[CH:33]=[CH:34][CH:35]=1)(=[O:28])[CH3:27].Cl>O.O1CCOCC1>[C:26]([NH:29][C:30]1[CH:35]=[C:34]([C:16]2[CH:15]=[CH:14][C:13]([O:12][CH2:11][C:8]3[S:9][CH:10]=[C:6]([C:4]([OH:3])=[O:5])[N:7]=3)=[CH:18][CH:17]=2)[CH:33]=[CH:32][CH:31]=1)(=[O:28])[CH3:27]"]}
{"input": "C1CCOC1.CC(C)(C)OC(=O)NC1=CC(C2=NOC(C3=CC(Cl)=CC(Cl)=C3)(C(F)(F)F)C2)=CC=C1Cl.CCOC(C)=O.NOP(=O)(C1=CC=CC=C1)C1=CC=CC=C1.O.[H-].[Na+]", "output": "CC(C)(C)OC(=O)N(N)C1=CC(C2=NOC(C3=CC(Cl)=CC(Cl)=C3)(C(F)(F)F)C2)=CC=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[Cl:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[CH2:14][C:13]([C:19]3[CH:24]=[C:23]([Cl:25])[CH:22]=[C:21]([Cl:26])[CH:20]=3)([C:15]([F:18])([F:17])[F:16])[O:12][N:11]=2)=[CH:6][C:5]=1[NH:27][C:28](=[O:34])[O:29][C:30]([CH3:33])([CH3:32])[CH3:31].C1(P(O[NH2:50])(C2C=CC=CC=2)=O)C=CC=CC=1.O>O1CCCC1.C(OCC)(=O)C>[Cl:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[CH2:14][C:13]([C:19]3[CH:24]=[C:23]([Cl:25])[CH:22]=[C:21]([Cl:26])[CH:20]=3)([C:15]([F:18])([F:17])[F:16])[O:12][N:11]=2)=[CH:6][C:5]=1[N:27]([NH2:50])[C:28]([O:29][C:30]([CH3:31])([CH3:33])[CH3:32])=[O:34]"]}
{"input": "C1CCOC1.CC(C)(C)OC(=O)NC(C(=O)O)C1=CC=CC(Br)=C1.CI.Cl.[Cl-].[H-].[Na+]", "output": "CN(C(=O)OC(C)(C)C)C(C(=O)O)C1=CC=CC(Br)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]([CH:8]([NH:12][C:13]([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:14])[C:9]([OH:11])=[O:10])[CH:5]=[CH:6][CH:7]=1.[H-].[Na+].[CH3:22]I.[Cl-].[Na+].Cl>C1COCC1>[Br:1][C:2]1[CH:3]=[C:4]([CH:8]([N:12]([C:13]([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:14])[CH3:22])[C:9]([OH:11])=[O:10])[CH:5]=[CH:6][CH:7]=1"]}
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{"input": "CC1=CC=CC=C1.CCC1=C(N=C=S)C=CC2=C1N=CO2.NCCN", "output": "CCC1=C(NC(=S)NCCN)C=CC2=C1N=CO2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:3]1[C:8]2[N:9]=[CH:10][O:11][C:7]=2[CH:6]=[CH:5][C:4]=1[N:12]=[C:13]=[S:14])[CH3:2].[CH2:15]([NH2:18])[CH2:16][NH2:17]>C1(C)C=CC=CC=1>[NH2:17][CH2:16][CH2:15][NH:18][C:13](=[S:14])[NH:12][C:4]1[CH:5]=[CH:6][C:7]2[O:11][CH:10]=[N:9][C:8]=2[C:3]=1[CH2:1][CH3:2]"]}
{"input": "CC1(C)COC2(CCC(O)(CC(O)CO)CC2)OC1.ClCCl.O", "output": "CC1(C)COC2(CCC(O)(CC=O)CC2)OC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O.[OH:2][C:3]1([CH2:16][CH:17]([OH:20])CO)[CH2:15][CH2:14][C:6]2([O:11][CH2:10][C:9]([CH3:13])([CH3:12])[CH2:8][O:7]2)[CH2:5][CH2:4]1>ClCCl>[OH:2][C:3]1([CH2:16][CH:17]=[O:20])[CH2:15][CH2:14][C:6]2([O:7][CH2:8][C:9]([CH3:12])([CH3:13])[CH2:10][O:11]2)[CH2:5][CH2:4]1"]}
{"input": "CCOC(C)OC1=C(C)C(C)=C2OCSC2=C1C.ClCCl.O=C(O)C(=O)O", "output": "CC1=C(C)C2=C(SCO2)C(C)=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([O:6][C:7]1[C:8]([CH3:18])=[C:9]([CH3:17])[C:10]2[O:14][CH2:13][S:12][C:11]=2[C:15]=1[CH3:16])C)C.C(O)(=O)C(O)=O>C(Cl)Cl>[OH:6][C:7]1[C:8]([CH3:18])=[C:9]([CH3:17])[C:10]2[O:14][CH2:13][S:12][C:11]=2[C:15]=1[CH3:16]"]}
{"input": "CCOC(=O)C1=CN=C2C=CSC2=C1O.[Na+].[OH-]", "output": "O=C(O)C1=CNC2=C(SC=C2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[C:7]([C:8]([O:10]CC)=[O:9])=[CH:6][N:5]=[C:4]2[CH:13]=[CH:14][S:15][C:3]=12>[OH-].[Na+]>[O:1]=[C:2]1[C:7]([C:8]([OH:10])=[O:9])=[CH:6][NH:5][C:4]2[CH:13]=[CH:14][S:15][C:3]1=2"]}
{"input": "CCC(O)(C1=CC=CC=C1)C1=CC=C(Cl)C([N+](=O)[O-])=C1.NC1=CC(C(=O)C2=CC=CC=C2)=CC=C1Cl", "output": "CCC(O)(C1=CC=CC=C1)C1=CC=C(Cl)C(N)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["NC1C=C(C=CC=1Cl)C(C1C=CC=CC=1)=O.[N+:17]([C:20]1[CH:21]=[C:22]([CH:33]=[CH:34][C:35]=1[Cl:36])[C:23]([CH2:31][CH3:32])([OH:30])[C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1)([O-])=O>>[NH2:17][C:20]1[CH:21]=[C:22]([CH:33]=[CH:34][C:35]=1[Cl:36])[C:23]([CH2:31][CH3:32])([OH:30])[C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1"]}
{"input": "CC(C)=O.COC1=NN=C(C2=CC=NC=C2)C=C1C1=CC2=CC=C(CN3CCCCC3)C=C2N1.O=C1CCC(=O)N1I", "output": "COC1=NN=C(C2=CC=NC=C2)C=C1C1=C(I)C2=CC=C(CN3CCCCC3)C=C2N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[N:4]=[N:5][C:6]([C:25]2[CH:30]=[CH:29][N:28]=[CH:27][CH:26]=2)=[CH:7][C:8]=1[C:9]1[NH:10][C:11]2[C:16]([CH:17]=1)=[CH:15][CH:14]=[C:13]([CH2:18][N:19]1[CH2:24][CH2:23][CH2:22][CH2:21][CH2:20]1)[CH:12]=2.C1C(=O)N([I:38])C(=O)C1>CC(C)=O>[I:38][C:17]1[C:16]2[C:11](=[CH:12][C:13]([CH2:18][N:19]3[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24]3)=[CH:14][CH:15]=2)[NH:10][C:9]=1[C:8]1[CH:7]=[C:6]([C:25]2[CH:26]=[CH:27][N:28]=[CH:29][CH:30]=2)[N:5]=[N:4][C:3]=1[O:2][CH3:1]"]}
{"input": "CC1=CC(SC#N)=C(C(C)(C)C)C=C1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CCO.O=P([O-])(O)O.O[C@H](CS)[C@H](O)CS.[K+]", "output": "CC1=CC(S)=C(C(C)(C)C)C=C1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]([O:5][C:6]([N:8]([C:16]1[CH:21]=[C:20]([C:22]([CH3:25])([CH3:24])[CH3:23])[C:19]([S:26]C#N)=[CH:18][C:17]=1[CH3:29])[C:9]([O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:10])=[O:7])([CH3:4])[CH3:3].SC[C@H]([C@@H](CS)O)O.OP([O-])(O)=O.[K+]>CCO>[CH3:15][C:12]([O:11][C:9]([N:8]([C:16]1[CH:21]=[C:20]([C:22]([CH3:25])([CH3:24])[CH3:23])[C:19]([SH:26])=[CH:18][C:17]=1[CH3:29])[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])=[O:10])([CH3:13])[CH3:14]"]}
{"input": "C1CCNC1.CCCO.CN(C)C=O.COC(=O)C1=CN=C(Cl)C(Br)=N1.O.O=C([O-])[O-].[Cs+].[K+].[OH-]", "output": "CCCOC1=NC(C(=O)O)=CN=C1N1CCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3]([C:5]1[CH:10]=[N:9][C:8](Cl)=[C:7](Br)[N:6]=1)=[O:4].C([O-])([O-])=O.[Cs+].[Cs+].[CH2:19]([OH:22])[CH2:20][CH3:21].[NH:23]1[CH2:27][CH2:26][CH2:25][CH2:24]1.[OH-].[K+]>CN(C=O)C.O>[CH2:19]([O:22][C:7]1[N:6]=[C:5]([C:3]([OH:2])=[O:4])[CH:10]=[N:9][C:8]=1[N:23]1[CH2:27][CH2:26][CH2:25][CH2:24]1)[CH2:20][CH3:21]"]}
{"input": "CC1=CC=C(C(=O)CBr)C=N1.NC(=S)C1CC(C2=CC=C(C(F)(F)F)C=C2)CN(C(=O)N2CCOCC2)C1", "output": "CC1=CC=C(C2=CSC(C3CC(C4=CC=C(C(F)(F)F)C=C4)CN(C(=O)N4CCOCC4)C3)=N2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1([C:7]([N:9]2[CH2:14][CH:13]([C:15]3[CH:20]=[CH:19][C:18]([C:21]([F:24])([F:23])[F:22])=[CH:17][CH:16]=3)[CH2:12][CH:11]([C:25](=[S:27])[NH2:26])[CH2:10]2)=[O:8])[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.Br[CH2:29][C:30]([C:32]1[CH:33]=[N:34][C:35]([CH3:38])=[CH:36][CH:37]=1)=O>>[CH3:38][C:35]1[N:34]=[CH:33][C:32]([C:30]2[N:26]=[C:25]([CH:11]3[CH2:12][CH:13]([C:15]4[CH:20]=[CH:19][C:18]([C:21]([F:22])([F:23])[F:24])=[CH:17][CH:16]=4)[CH2:14][N:9]([C:7]([N:1]4[CH2:6][CH2:5][O:4][CH2:3][CH2:2]4)=[O:8])[CH2:10]3)[S:27][CH:29]=2)=[CH:37][CH:36]=1"]}
{"input": "CC1=CC2=C(OC(C)(C)OC2)C(C(O)C2=CN(C(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)C=N2)=C1.CCOCC.CO.[Pd]", "output": "CC1=CC2=C(OC(C)(C)OC2)C(CC2=CNC=N2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:39])[O:7][C:6]2[C:8]([CH:13]([C:15]3[N:16]=[CH:17][N:18](C(C4C=CC=CC=4)(C4C=CC=CC=4)C4C=CC=CC=4)[CH:19]=3)O)=[CH:9][C:10]([CH3:12])=[CH:11][C:5]=2[CH2:4][O:3]1>CO.[Pd].C(OCC)C>[CH3:1][C:2]1([CH3:39])[O:7][C:6]2[C:8]([CH2:13][C:15]3[N:16]=[CH:17][NH:18][CH:19]=3)=[CH:9][C:10]([CH3:12])=[CH:11][C:5]=2[CH2:4][O:3]1"]}
{"input": "Br.O.O=S(=O)(O)O.O=[N+]([O-])C1=CC=C(CCO)C(F)=C1", "output": "O=[N+]([O-])C1=CC=C(CCBr)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[C:6]([N+:8]([O-:10])=[O:9])[CH:5]=[CH:4][C:3]=1[CH2:11][CH2:12]O.[BrH:14].S(=O)(=O)(O)O>O>[Br:14][CH2:12][CH2:11][C:3]1[CH:4]=[CH:5][C:6]([N+:8]([O-:10])=[O:9])=[CH:7][C:2]=1[F:1]"]}
{"input": "C1CCOC1.CC(=O)OC(C)=O.CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C2=CC=CC(C(=O)O)=C2)C=C1.CCN(CC)CC.Cl.O.[Na+].[OH-]", "output": "CCCCC1=NC(Cl)=C(COC(C)=O)N1CC1=CC=C(C2=CC=CC(C(=O)O)=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:4]1[CH:5]=[C:6]([C:10]2[CH:15]=[CH:14][C:13]([CH2:16][N:17]3[C:21]([CH2:22][OH:23])=[C:20]([Cl:24])[N:19]=[C:18]3[CH2:25][CH2:26][CH2:27][CH3:28])=[CH:12][CH:11]=2)[CH:7]=[CH:8][CH:9]=1)([OH:3])=[O:2].[C:29](OC(=O)C)(=[O:31])[CH3:30].[OH-].[Na+].Cl>O1CCCC1.O.C(N(CC)CC)C>[C:1]([C:4]1[CH:5]=[C:6]([C:10]2[CH:15]=[CH:14][C:13]([CH2:16][N:17]3[C:21]([CH2:22][O:23][C:29](=[O:31])[CH3:30])=[C:20]([Cl:24])[N:19]=[C:18]3[CH2:25][CH2:26][CH2:27][CH3:28])=[CH:12][CH:11]=2)[CH:7]=[CH:8][CH:9]=1)([OH:3])=[O:2]"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1COCCO1.CC1=CSC=C1B(O)O.CCN1C(=O)C(Br)=CC2=C(C)N=C(N)N=C21.O.O=C([O-])[O-].[K+]", "output": "CCN1C(=O)C(C2=CSC=C2C)=CC2=C(C)N=C(N)N=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O1CCOCC1.[NH2:7][C:8]1[N:9]=[C:10]([CH3:22])[C:11]2[CH:17]=[C:16](Br)[C:15](=[O:19])[N:14]([CH2:20][CH3:21])[C:12]=2[N:13]=1.[CH3:23][C:24]1[C:25](B(O)O)=[CH:26][S:27][CH:28]=1.C([O-])([O-])=O.[K+].[K+]>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.O>[NH2:7][C:8]1[N:9]=[C:10]([CH3:22])[C:11]2[CH:17]=[C:16]([C:25]3[C:24]([CH3:23])=[CH:28][S:27][CH:26]=3)[C:15](=[O:19])[N:14]([CH2:20][CH3:21])[C:12]=2[N:13]=1"]}
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{"input": "COC1=NC(Cl)=NC(NC2=CC=C(N3C=NC(CO)=C3)C(OC)=C2)=N1.OC1=CC=CN=C1Cl", "output": "COC1=NC(NC2=CC=C(N3C=NC(CO)=C3)C(OC)=C2)=NC(OC2=CC=CN=C2Cl)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]=[C:6]([O:8][CH3:9])[N:5]=[C:4]([NH:10][C:11]2[CH:16]=[CH:15][C:14]([N:17]3[CH:21]=[C:20]([CH2:22][OH:23])[N:19]=[CH:18]3)=[C:13]([O:24][CH3:25])[CH:12]=2)[N:3]=1.[Cl:26][C:27]1[C:32]([OH:33])=[CH:31][CH:30]=[CH:29][N:28]=1>>[Cl:26][C:27]1[C:32]([O:33][C:2]2[N:7]=[C:6]([O:8][CH3:9])[N:5]=[C:4]([NH:10][C:11]3[CH:16]=[CH:15][C:14]([N:17]4[CH:21]=[C:20]([CH2:22][OH:23])[N:19]=[CH:18]4)=[C:13]([O:24][CH3:25])[CH:12]=3)[N:3]=2)=[CH:31][CH:30]=[CH:29][N:28]=1"]}
{"input": "CC1CC(=O)OC(=O)C1.CC1CCC(=O)OC1=O.CO.COC(=O)CC(C)C(=O)Cl.COC(=O)CCC(C)C(=O)Cl", "output": "COC(=O)C(C)CC(C)C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1](CC(C)C(Cl)=O)(OC)=[O:2].[CH3:11][CH:12]1[CH2:18][CH2:17][C:16](=O)[O:15][C:13]1=[O:14].C(CCC(C)C(Cl)=O)(OC)=O.CC1CC(=O)OC(=O)C1.[CH3:40][OH:41]>>[C:40]([CH:17]([CH3:16])[CH2:18][CH:12]([CH3:11])[C:13]([OH:15])=[O:14])([O:2][CH3:1])=[O:41]"]}
{"input": "CCCCC(=N)NCC1=CC=C(C2=CC=CC=C2C(=O)OC(C)(C)C)C=C1.CCOC=C(C(=O)OCC)C(=O)OCC.O=C(O)C(F)(F)F", "output": "CCCCC1=NC=C(C(=O)OCC)C(=O)N1CC1=CC=C(C2=CC=CC=C2C(=O)O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:5][C:6]([C:8]1[CH:27]=[CH:26][CH:25]=[CH:24][C:9]=1[C:10]1[CH:15]=[CH:14][C:13]([CH2:16][NH:17][C:18](=[NH:23])[CH2:19][CH2:20][CH2:21][CH3:22])=[CH:12][CH:11]=1)=[O:7])(C)(C)C.C([O:30][CH:31]=[C:32]([C:38](OCC)=O)[C:33]([O:35][CH2:36][CH3:37])=[O:34])C>FC(F)(F)C(O)=O>[CH2:19]([C:18]1[N:17]([CH2:16][C:13]2[CH:12]=[CH:11][C:10]([C:9]3[CH:24]=[CH:25][CH:26]=[CH:27][C:8]=3[C:6]([OH:5])=[O:7])=[CH:15][CH:14]=2)[C:31](=[O:30])[C:32]([C:33]([O:35][CH2:36][CH3:37])=[O:34])=[CH:38][N:23]=1)[CH2:20][CH2:21][CH3:22]"]}
{"input": "CCN(CC)CC.ClCCl.FC1=CC=C(CNCC2=CC=CC=C2CNCC2=CC=C(F)C=C2)C=C1.O=S(=O)(Cl)C1=CC(Cl)=CC(Cl)=C1", "output": "O=S(=O)(C1=CC(Cl)=CC(Cl)=C1)N(CC1=CC=C(F)C=C1)CC1=CC=CC=C1CNCC1=CC=C(F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH2:17][NH:18][CH2:19][C:20]2[CH:25]=[CH:24][C:23]([F:26])=[CH:22][CH:21]=2)[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[CH2:7][NH:8][CH2:9][C:10]1[CH:15]=[CH:14][C:13]([F:16])=[CH:12][CH:11]=1.C(N(CC)CC)C.[Cl:34][C:35]1[CH:36]=[C:37]([S:42](Cl)(=[O:44])=[O:43])[CH:38]=[C:39]([Cl:41])[CH:40]=1>C(Cl)Cl>[Cl:41][C:39]1[CH:38]=[C:37]([S:42]([N:8]([CH2:9][C:10]2[CH:15]=[CH:14][C:13]([F:16])=[CH:12][CH:11]=2)[CH2:7][C:2]2[CH:3]=[CH:4][CH:5]=[CH:6][C:1]=2[CH2:17][NH:18][CH2:19][C:20]2[CH:25]=[CH:24][C:23]([F:26])=[CH:22][CH:21]=2)(=[O:43])=[O:44])[CH:36]=[C:35]([Cl:34])[CH:40]=1"]}
{"input": "BrC1=COC=C1.CC#N.CCOC(C)=O.Cl[Pd](Cl)([PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C([O-])[O-].O=CC1=CC=C(B(O)O)C=C1.[Na+]", "output": "O=CC1=CC=C(C2=COC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:6]=[CH:5][O:4][CH:3]=1.[CH:7]([C:9]1[CH:14]=[CH:13][C:12](B(O)O)=[CH:11][CH:10]=1)=[O:8].C(#N)C.C(=O)([O-])[O-].[Na+].[Na+]>Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.C(OCC)(=O)C>[O:4]1[CH:5]=[CH:6][C:2]([C:12]2[CH:13]=[CH:14][C:9]([CH:7]=[O:8])=[CH:10][CH:11]=2)=[CH:3]1"]}
{"input": "CC(=O)OCC1=C2C=CC=CC2=C(COC(C)=O)C2=CC=CC=C12.CCC(=O)O.CCN(CCCC1=CC=C(S(=O)(=O)F)C=C1)C1=CC=CC=C1.CO.NC1=C([N+](=O)[O-])C=C([N+](=O)[O-])S1.O=NOS(=O)(=O)O", "output": "CCN(CCCC1=CC=C(S(=O)(=O)F)C=C1)C1=CC=C(N=NC2=C([N+](=O)[O-])C=C([N+](=O)[O-])S2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[S:3][C:4]([N+:10]([O-:12])=[O:11])=[CH:5][C:6]=1[N+:7]([O-:9])=[O:8].[N:13](OS(=O)(=O)O)=O.[CH2:20]([N:22]([CH2:29][CH2:30][CH2:31][C:32]1[CH:37]=[CH:36][C:35]([S:38]([F:41])(=[O:40])=[O:39])=[CH:34][CH:33]=1)[C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)[CH3:21].CO>CC(OCC1C2C(=CC=CC=2)C(COC(C)=O)=C2C=1C=CC=C2)=O.C(O)(=O)CC>[N+:7]([C:6]1[CH:5]=[C:4]([N+:10]([O-:12])=[O:11])[S:3][C:2]=1[N:1]=[N:13][C:26]1[CH:25]=[CH:24][C:23]([N:22]([CH2:20][CH3:21])[CH2:29][CH2:30][CH2:31][C:32]2[CH:33]=[CH:34][C:35]([S:38]([F:41])(=[O:39])=[O:40])=[CH:36][CH:37]=2)=[CH:28][CH:27]=1)([O-:9])=[O:8]"]}
{"input": "CC(CN1C(=O)C2=CC=CC=C2C1=O)C1=NN=C2CN=C(C3=C(F)C=CC=C3F)C3=CC(Cl)=CC=C3N21.CCO.NN.O", "output": "CC(N)CC1=NN=C2CN=C(C3=C(F)C=CC=C3F)C3=CC(Cl)=CC=C3N21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:11]3[C:12]([CH:15](C)[CH2:16][N:17]4C(=O)C5=CC=CC=C5C4=O)=[N:13][N:14]=[C:10]3[CH2:9][N:8]=[C:7]([C:29]3[C:34]([F:35])=[CH:33][CH:32]=[CH:31][C:30]=3[F:36])[C:6]=2[CH:37]=1.O.NN.[CH2:41](O)C>>[NH2:17][CH:16]([CH3:41])[CH2:15][C:12]1[N:11]2[C:5]3[CH:4]=[CH:3][C:2]([Cl:1])=[CH:37][C:6]=3[C:7]([C:29]3[C:30]([F:36])=[CH:31][CH:32]=[CH:33][C:34]=3[F:35])=[N:8][CH2:9][C:10]2=[N:14][N:13]=1"]}
{"input": "CCNCC.COC(=O)[C@H]1CC[C@H]2[C@@H]3CN(C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12CC(=O)O", "output": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12CC(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C@H:5]1[CH2:13][CH2:12][C@H:11]2[C@H:14]3[C@H:24]([CH2:25][CH2:26][C@:6]12[CH2:7][C:8]([OH:10])=[O:9])[C@:22]1([CH3:23])[C:17](=[CH:18][C:19](=[O:27])[CH:20]=[CH:21]1)[N:16]([C:28]([CH3:31])([CH3:30])[CH3:29])[CH2:15]3)(OC)=[O:2].[CH2:32]([NH:34][CH2:35][CH3:36])[CH3:33]>>[CH2:32]([N:34]([CH2:35][CH3:36])[C:1]([C@H:5]1[CH2:13][CH2:12][C@H:11]2[C@H:14]3[C@H:24]([CH2:25][CH2:26][C@:6]12[CH2:7][C:8]([OH:10])=[O:9])[C@:22]1([CH3:23])[C:17](=[CH:18][C:19](=[O:27])[CH:20]=[CH:21]1)[N:16]([C:28]([CH3:31])([CH3:30])[CH3:29])[CH2:15]3)=[O:2])[CH3:33]"]}
{"input": "C1COCCN1.CC1=C(C(=O)O)SC(C2=CC=C(OCCCCl)C=C2)=N1.CCN(CC)CC.CCN=C=NCCCN(C)C.ClCCl.ON1N=NC2=CC=CC=C21", "output": "CC1=C(C(=O)N2CCOCC2)SC(C2=CC=C(OCCCCl)C=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1[CH:11]=[CH:10][C:9]([C:12]2[S:13][C:14]([C:18]([OH:20])=O)=[C:15]([CH3:17])[N:16]=2)=[CH:8][CH:7]=1.C(N(CC)CC)C.ON1C2C=CC=CC=2N=N1.CN(C)CCCN=C=NCC.[NH:49]1[CH2:54][CH2:53][O:52][CH2:51][CH2:50]1>ClCCl>[Cl:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1[CH:7]=[CH:8][C:9]([C:12]2[S:13][C:14]([C:18]([N:49]3[CH2:54][CH2:53][O:52][CH2:51][CH2:50]3)=[O:20])=[C:15]([CH3:17])[N:16]=2)=[CH:10][CH:11]=1"]}
{"input": "C=CCC1=CC2=C(OC(=O)C=C2)C(OC)=C1O.O=S(=O)(O)O", "output": "COC1=C2OC(C)CC2=CC2=C1OC(=O)C=C2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:4]1[CH:5]=[C:6]2[C:11](=[C:12]([O:15][CH3:16])[C:13]=1[OH:14])[O:10][C:9](=[O:17])[CH:8]=[CH:7]2)[CH:2]=[CH2:3].S(=O)(=O)(O)O>>[CH3:3][CH:2]1[O:14][C:13]2=[C:12]([O:15][CH3:16])[C:11]3[O:10][C:9](=[O:17])[CH:8]=[CH:7][C:6]=3[CH:5]=[C:4]2[CH2:1]1"]}
{"input": "COCC(=O)CC(=O)OC.NC1CCCCC1.NC[C@H]1CCCO1.O=C(CBr)C1=CC(C(F)(F)F)=CC=C1Cl", "output": "COCC1=C(C(=O)NC2CCCCC2)C=C(C2=CC(C(F)(F)F)=CC=C2Cl)N1C[C@H]1CCCO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CO[C:3](=[O:10])[CH2:4][C:5](=O)[CH2:6][O:7][CH3:8].Br[CH2:12][C:13]([C:15]1[CH:20]=[C:19]([C:21]([F:24])([F:23])[F:22])[CH:18]=[CH:17][C:16]=1[Cl:25])=O.[CH2:26]([NH2:32])[C@@H:27]1[O:31][CH2:30][CH2:29][CH2:28]1.[CH:33]1([NH2:39])[CH2:38][CH2:37][CH2:36][CH2:35][CH2:34]1>>[CH:33]1([NH:39][C:3]([C:4]2[CH:12]=[C:13]([C:15]3[CH:20]=[C:19]([C:21]([F:24])([F:23])[F:22])[CH:18]=[CH:17][C:16]=3[Cl:25])[N:32]([CH2:26][C@H:27]3[CH2:28][CH2:29][CH2:30][O:31]3)[C:5]=2[CH2:6][O:7][CH3:8])=[O:10])[CH2:38][CH2:37][CH2:36][CH2:35][CH2:34]1"]}
{"input": "CC(C)NC(=O)C(O)[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C.CCOC(C)=O.Cl", "output": "CC(C)NC(=O)C(O)[C@@H](N)CC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.C(OCC)(=O)C.[CH:8]([NH:11][C:12](=[O:31])[CH:13]([OH:30])[C@@H:14]([NH:22]C(OC(C)(C)C)=O)[CH2:15][C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1)([CH3:10])[CH3:9]>>[CH:8]([NH:11][C:12](=[O:31])[CH:13]([OH:30])[C@@H:14]([NH2:22])[CH2:15][C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1)([CH3:10])[CH3:9]"]}
{"input": "C1CCOC1.CC1=CC=CC=C1.CN1CCNCC1.COC(=O)C1=CC(OC2=CC=CC=C2)=CC(C(=O)OC)=C1", "output": "O=CC1=CC(C=O)=CC(OC2=CC=CC=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]([C:8]1[CH:9]=[C:10]([C:18](OC)=[O:19])[CH:11]=[C:12]([CH:17]=1)[C:13](OC)=[O:14])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CN1CCNCC1>C1(C)C=CC=CC=1.C1COCC1>[O:1]([C:8]1[CH:9]=[C:10]([CH:18]=[O:19])[CH:11]=[C:12]([CH:17]=1)[CH:13]=[O:14])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "CC(=O)O.COC1=CC=C(O)C(C=O)=C1.O=C(O)CS(=O)(=O)NC1=CC=C(Br)C=C1", "output": "COC1=CC=C2OC(=O)C(S(=O)(=O)NC3=CC=C(Br)C=C3)=CC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:10]=[C:7]([CH:8]=O)[C:6]([OH:11])=[CH:5][CH:4]=1.[Br:12][C:13]1[CH:26]=[CH:25][C:16]([NH:17][S:18]([CH2:21][C:22](O)=[O:23])(=[O:20])=[O:19])=[CH:15][CH:14]=1>C(O)(=O)C>[Br:12][C:13]1[CH:14]=[CH:15][C:16]([NH:17][S:18]([C:21]2[C:22](=[O:23])[O:11][C:6]3[C:7]([CH:8]=2)=[CH:10][C:3]([O:2][CH3:1])=[CH:4][CH:5]=3)(=[O:20])=[O:19])=[CH:25][CH:26]=1"]}
{"input": "C1CCOC1.CC(C)(C)OC(=O)NCCCNC(=O)C1=NC=C2C(=O)N(CC3=CC=CC=C3)C=CC2=C1O.CCN(CC)CC.CCOC=O.ClCCl.O=C(O)C(F)(F)F", "output": "O=CNCCCNC(=O)C1=NC=C2C(=O)N(CC3=CC=CC=C3)C=CC2=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:5][C:6](=O)[NH:7][CH2:8][CH2:9][CH2:10][NH:11][C:12]([C:14]1[N:15]=[CH:16][C:17]2[C:18](=[O:32])[N:19]([CH2:25][C:26]3[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=3)[CH:20]=[CH:21][C:22]=2[C:23]=1[OH:24])=[O:13])(C)(C)C.FC(F)(F)C(O)=O.C(N(CC)CC)C.C(OCC)=O>C(Cl)Cl.C1COCC1>[CH:6]([NH:7][CH2:8][CH2:9][CH2:10][NH:11][C:12]([C:14]1[N:15]=[CH:16][C:17]2[C:18](=[O:32])[N:19]([CH2:25][C:26]3[CH:27]=[CH:28][CH:29]=[CH:30][CH:31]=3)[CH:20]=[CH:21][C:22]=2[C:23]=1[OH:24])=[O:13])=[O:5]"]}
{"input": "CC(=O)N(C)C.N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\\CCN(CC4=CC=[N+](CC(=O)NC5=CC=C(O)C(F)=C5)C=C4)C3=O)CS[C@H]12.O=C(N1C=CN=C1)N1C=CN=C1.O=C(O)CSC1=CC=C(Cl)C(Cl)=C1.O=C([O-])C(F)(F)F", "output": "O=C(C[N+]1=CC=C(CN2CC/C(=C\\C3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)CSC5=CC=C(Cl)C(Cl)=C5)[C@H]4SC3)C2=O)C=C1)NC1=CC=C(O)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(N1C=CN=C1)(N1C=CN=C1)=O.[Cl:13][C:14]1[CH:15]=[C:16]([S:21][CH2:22][C:23]([OH:25])=O)[CH:17]=[CH:18][C:19]=1[Cl:20].FC(F)(F)C([O-])=O.[NH2:33][C@@H:34]1[C:41](=[O:42])[N:40]2[C@@H:35]1[S:36][CH2:37][C:38](/[CH:46]=[C:47]1/[C:48](=[O:71])[N:49]([CH2:52][C:53]3[CH:58]=[CH:57][N+:56]([CH2:59][C:60](=[O:70])[NH:61][C:62]4[CH:67]=[CH:66][C:65]([OH:68])=[C:64]([F:69])[CH:63]=4)=[CH:55][CH:54]=3)[CH2:50][CH2:51]/1)=[C:39]2[C:43]([OH:45])=[O:44]>CN(C)C(=O)C>[Cl:13][C:14]1[CH:15]=[C:16]([S:21][CH2:22][C:23]([NH:33][C@@H:34]2[C:41](=[O:42])[N:40]3[C@@H:35]2[S:36][CH2:37][C:38](/[CH:46]=[C:47]2/[C:48](=[O:71])[N:49]([CH2:52][C:53]4[CH:54]=[CH:55][N+:56]([CH2:59][C:60](=[O:70])[NH:61][C:62]5[CH:67]=[CH:66][C:65]([OH:68])=[C:64]([F:69])[CH:63]=5)=[CH:57][CH:58]=4)[CH2:50][CH2:51]/2)=[C:39]3[C:43]([O-:45])=[O:44])=[O:25])[CH:17]=[CH:18][C:19]=1[Cl:20]"]}
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{"input": "CCN(C(C)C)C(C)C.CCN(CC)CC.COCCl.ClCCl.O.OC1=CC2=C(OCCC2)C(F)=C1F", "output": "COCOC1=CC2=C(OCCC2)C(F)=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[C:11]([F:12])=[C:10]2[C:5]([CH2:6][CH2:7][CH2:8][O:9]2)=[CH:4][C:3]=1[OH:13].C(N(C(C)C)C(C)C)C.[CH3:23][O:24][CH2:25]Cl.C(N(CC)CC)C>ClCCl.O>[F:1][C:2]1[C:11]([F:12])=[C:10]2[C:5]([CH2:6][CH2:7][CH2:8][O:9]2)=[CH:4][C:3]=1[O:13][CH2:23][O:24][CH3:25]"]}
{"input": "C1=CC=[NH+]C=C1.CC(C(=O)O)[C@@H](C)O.CC1=CC=C(S(=O)(=O)[O-])C=C1.ClCCl.O=C([O-])O.O=CC(Cl)(Cl)Cl.[Na+]", "output": "CC1C(=O)O[C@H](C(Cl)(Cl)Cl)O[C@@H]1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][CH:2]([C@H:6]([OH:8])[CH3:7])[C:3]([OH:5])=[O:4].O=[CH:10][C:11]([Cl:14])([Cl:13])[Cl:12].C1(C)C=CC(S([O-])(=O)=O)=CC=1.[NH+]1C=CC=CC=1.C(=O)([O-])O.[Na+]>ClCCl>[Cl:12][C:11]([Cl:14])([Cl:13])[C@H:10]1[O:4][C:3](=[O:5])[CH:2]([CH3:1])[C@@H:6]([CH3:7])[O:8]1"]}
{"input": "CC1CCN(S(=O)(=O)Cl)CC1.N#CC1=CC=C(C(=O)C=C2NC(CC3=CC=NC=C3)(CC3=CC=NC=C3)C(=O)N2C2C3CNCC32)C=C1", "output": "CC1CCN(S(=O)(=O)N2CC3C(C2)C3N2C(=O)C(CC3=CC=NC=C3)(CC3=CC=NC=C3)NC2=CC(=O)C2=CC=C(C#N)C=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]12[CH:6]([N:7]3[C:11](=[O:12])[C:10]([CH2:20][C:21]4[CH:26]=[CH:25][N:24]=[CH:23][CH:22]=4)([CH2:13][C:14]4[CH:19]=[CH:18][N:17]=[CH:16][CH:15]=4)[NH:9][C:8]3=[CH:27][C:28]([C:30]3[CH:37]=[CH:36][C:33]([C:34]#[N:35])=[CH:32][CH:31]=3)=[O:29])[CH:5]1[CH2:4][NH:3][CH2:2]2.[CH3:38][CH:39]1[CH2:44][CH2:43][N:42]([S:45](Cl)(=[O:47])=[O:46])[CH2:41][CH2:40]1>>[CH3:38][CH:39]1[CH2:44][CH2:43][N:42]([S:45]([N:3]2[CH2:4][CH:5]3[CH:1]([CH:6]3[N:7]3[C:11](=[O:12])[C:10]([CH2:20][C:21]4[CH:22]=[CH:23][N:24]=[CH:25][CH:26]=4)([CH2:13][C:14]4[CH:15]=[CH:16][N:17]=[CH:18][CH:19]=4)[NH:9][C:8]3=[CH:27][C:28]([C:30]3[CH:31]=[CH:32][C:33]([C:34]#[N:35])=[CH:36][CH:37]=3)=[O:29])[CH2:2]2)(=[O:47])=[O:46])[CH2:41][CH2:40]1"]}
{"input": "CC1=NN2C(Cl)=CC(NC(=O)C3=CC=C(C(C)(C)O)C=C3)=NC2=C1.CN1CCCC1=O.CO.CS(C)=O.[Na+].[O-]C1=CC=CC=C1", "output": "CC(C)(O)C1=CC=C(C(=O)NC2=NC3=CC=NN3C(OC3=CC=CC=C3)=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]2[N:8]=[C:9](C)[CH:10]=[C:6]2[N:5]=[C:4]([NH:12][C:13](=[O:24])[C:14]2[CH:19]=[CH:18][C:17]([C:20]([OH:23])([CH3:22])[CH3:21])=[CH:16][CH:15]=2)[CH:3]=1.[O-:25][C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1.[Na+]>CN1C(=O)CCC1.CS(C)=O.CO>[OH:23][C:20]([C:17]1[CH:16]=[CH:15][C:14]([C:13]([NH:12][C:4]2[CH:3]=[C:2]([O:25][C:26]3[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=3)[N:7]3[N:8]=[CH:9][CH:10]=[C:6]3[N:5]=2)=[O:24])=[CH:19][CH:18]=1)([CH3:21])[CH3:22]"]}
{"input": "C=O.CC#N.CC(C)O.CC1=CC=C(NN)C=C1.CC1=CC=C2C(=C1)C1=C(CN(C)CC1)N2CC(=O)O.CCN(CC)CC.CCN=C=NCCCN(C)C.CCOC(=O)CBr.CCOC(=O)CN(N)C1=CC=C(C)C=C1.CCOC(=O)CN1C2=C(CCN(C)C2)C2=CC(C)=CC=C21.CCOC(=O)CN1C=C(CCNC)C2=CC(C)=CC=C21.CCOC(CCCNC)OCC.Cl.O=C(O)C(F)(F)F.[Na+].[OH-]", "output": "CC1=CC=C2C(=C1)C1=C(CN(C)CC1)N2CC(=O)OC(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[C:2]1([CH3:10])[CH:7]=[CH:6][C:5]([NH:8]N)=[CH:4][CH:3]=1.Br[CH2:12][C:13]([O:15][CH2:16][CH3:17])=[O:14].C[C:19]1[CH:24]=[CH:23][C:22]([N:25]([CH2:27]C(OCC)=O)N)=C[CH:20]=1.[CH2:33](OC(OCC)CCCNC)C.CC1C=C2C(=CC=1)N(CC(OCC)=O)C=C2CCNC.C=O.C(O)(C(F)(F)F)=O.CC1C=C2C(=CC=1)N(CC(O)=O)C1CN(C)CCC2=1.CCN=C=NCCCN(C)C>C(#N)C.CC1C=C2C(=CC=1)N(CC(OCC)=O)C1CN(C)CCC2=1.[OH-].[Na+].C(O)(C)C.C(N(CC)CC)C>[CH3:27][N:25]1[CH2:22][CH2:23][C:24]2[C:6]3[C:5](=[CH:4][CH:3]=[C:2]([CH3:10])[CH:7]=3)[N:8]([CH2:12][C:13]([O:15][CH:16]([CH3:17])[CH3:33])=[O:14])[C:19]=2[CH2:20]1"]}
{"input": "C1=COCCC1.CC1=CC=C(S(=O)(=O)O)C=C1.COC1=CC=C(COC2=COC(CO)=CC2=O)C=C1.ClCCl", "output": "COC1=CC=C(COC2=COC(COC3CCCCO3)=CC2=O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH2:2][C:3]1[O:4][CH:5]=[C:6]([O:10][CH2:11][C:12]2[CH:17]=[CH:16][C:15]([O:18][CH3:19])=[CH:14][CH:13]=2)[C:7](=[O:9])[CH:8]=1.C1(C)C=CC(S(O)(=O)=O)=CC=1.[O:31]1[CH:36]=[CH:35][CH2:34][CH2:33][CH2:32]1>ClCCl>[CH3:19][O:18][C:15]1[CH:14]=[CH:13][C:12]([CH2:11][O:10][C:6]2[C:7](=[O:9])[CH:8]=[C:3]([CH2:2][O:1][CH:32]3[CH2:33][CH2:34][CH2:35][CH2:36][O:31]3)[O:4][CH:5]=2)=[CH:17][CH:16]=1"]}
{"input": "C=CCCCCC[C@H](NC(=O)C1=CN=C(C)C=N1)C(=O)O.CC1=CC(C(=O)O)=NN1C", "output": "C=CCCCCC[C@H](NC(=O)C1=NN(C)C(C)=C1)C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CC1N=[CH:4][C:5]([C:8]([NH:10][C@@H:11]([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH:20]=[CH2:21])[C:12]([OH:14])=[O:13])=[O:9])=[N:6]C=1.[CH3:22][N:23]1[C:27](C)=[CH:26]C(C(O)=O)=N1>>[CH3:22][N:23]1[C:27]([CH3:26])=[CH:4][C:5]([C:8]([NH:10][C@@H:11]([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH:20]=[CH2:21])[C:12]([OH:14])=[O:13])=[O:9])=[N:6]1"]}
{"input": "CC(C)(C)C1=CC=C(C=NO)C=C1.CN(C)C=O.O.O=C1CCC(=O)N1Cl", "output": "CC(C)(C)C1=CCC(Cl)(C=NO)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1]N1C(=O)CCC1=O.[C:9]([C:13]1[CH:21]=[CH:20][C:16]([CH:17]=[N:18][OH:19])=[CH:15][CH:14]=1)([CH3:12])([CH3:11])[CH3:10].O>CN(C=O)C>[Cl:1][C:16]1([CH:17]=[N:18][OH:19])[CH:15]=[CH:14][C:13]([C:9]([CH3:12])([CH3:10])[CH3:11])=[CH:21][CH2:20]1"]}
{"input": "CSC1=CC(Br)=C(OCCC2=C(C)N=CS2)C(C=O)=C1.Cl.NCCCNC1=CC(=O)C2=C(C=CS2)N1", "output": "CSC1=CC(Br)=C(OCCC2=C(C)N=CS2)C(CNCCCNC2=CC(=O)C3=C(C=CS3)N2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[C:3]([O:12][CH2:13][CH2:14][C:15]2[S:19][CH:18]=[N:17][C:16]=2[CH3:20])=[C:4]([CH:7]=[C:8]([S:10][CH3:11])[CH:9]=1)[CH:5]=O.Cl.[NH2:22][CH2:23][CH2:24][CH2:25][NH:26][C:27]1[NH:32][C:31]2[CH:33]=[CH:34][S:35][C:30]=2[C:29](=[O:36])[CH:28]=1>>[Br:1][C:2]1[C:3]([O:12][CH2:13][CH2:14][C:15]2[S:19][CH:18]=[N:17][C:16]=2[CH3:20])=[C:4]([CH:7]=[C:8]([S:10][CH3:11])[CH:9]=1)[CH2:5][NH:22][CH2:23][CH2:24][CH2:25][NH:26][C:27]1[NH:32][C:31]2[CH:33]=[CH:34][S:35][C:30]=2[C:29](=[O:36])[CH:28]=1"]}
{"input": "O=C(O)C1=CC=C(NC(=O)C2=CC=CC=C2C2=CC=CC=C2)N=C1.O=S(Cl)Cl", "output": "O=C(Cl)C1=CC=C(NC(=O)C2=CC=CC=C2C2=CC=CC=C2)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)[C:2]([C:7]([NH:9][C:10]2[N:15]=[CH:14][C:13]([C:16](O)=[O:17])=[CH:12][CH:11]=2)=[O:8])=[CH:3][CH:4]=[CH:5][CH:6]=1.S(Cl)([Cl:27])=O>>[C:1]1([C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)[C:2]([C:7]([NH:9][C:10]2[N:15]=[CH:14][C:13]([C:16]([Cl:27])=[O:17])=[CH:12][CH:11]=2)=[O:8])=[CH:3][CH:4]=[CH:5][CH:6]=1"]}
{"input": "CNC(=O)CC(C1=CC=CC=C1)C1=CC=C2NN=CC2=C1.CNCCC(C1=CC=CC=C1)C1=CC=CC2=C1NC=C2", "output": "CNCCC(C1=CC=CC=C1)C1=CC=C2NN=CC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[C:9]2[C:4](=[CH:5][C:6]([CH:10]([C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)[CH2:11][C:12]([NH:14][CH3:15])=O)=[CH:7][CH:8]=2)[CH:3]=[N:2]1.N1C2C(=CC=CC=2C(C2C=CC=CC=2)CCNC)C=C1>>[NH:1]1[C:9]2[C:4](=[CH:5][C:6]([CH:10]([C:16]3[CH:17]=[CH:18][CH:19]=[CH:20][CH:21]=3)[CH2:11][CH2:12][NH:14][CH3:15])=[CH:7][CH:8]=2)[CH:3]=[N:2]1"]}
{"input": "COC(=O)C1=CC=C(Br)C(F)=C1.OB(O)C1CC1", "output": "COC(=O)C1=CC=C(C2CC2)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:11]=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[CH:4][C:3]=1[F:12].[CH:13]1(B(O)O)[CH2:15][CH2:14]1>>[CH:13]1([C:2]2[CH:11]=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[CH:4][C:3]=2[F:12])[CH2:15][CH2:14]1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=C3C=CC=CC3=C2C2=C3C=CC=CC3=CC=C2P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CCCCCN1C(=O)C2(COC3=CC4=C(C=C32)OCO4)C2=C(Br)C=CC=C21.COC1=CC=C(N)C=N1.C[O-].O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.[Na+].[Pd]", "output": "CCCCCN1C(=O)C2(COC3=CC4=C(C=C32)OCO4)C2=C(NC3=CC=C(OC)N=C3)C=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:10]=[CH:9][CH:8]=[C:7]2[C:3]=1[C:4]1([C:20]3=[CH:21][C:22]4[O:26][CH2:25][O:24][C:23]=4[CH:27]=[C:19]3[O:18][CH2:17]1)[C:5](=[O:16])[N:6]2[CH2:11][CH2:12][CH2:13][CH2:14][CH3:15].[NH2:28][C:29]1[CH:30]=[CH:31][C:32]([O:35][CH3:36])=[N:33][CH:34]=1.C1C=CC(P(C2C(C3C(P(C4C=CC=CC=4)C4C=CC=CC=4)=CC=C4C=3C=CC=C4)=C3C(C=CC=C3)=CC=2)C2C=CC=CC=2)=CC=1.C[O-].[Na+]>C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd]>[CH3:36][O:35][C:32]1[N:33]=[CH:34][C:29]([NH:28][C:2]2[CH:10]=[CH:9][CH:8]=[C:7]3[C:3]=2[C:4]2([C:20]4=[CH:21][C:22]5[O:26][CH2:25][O:24][C:23]=5[CH:27]=[C:19]4[O:18][CH2:17]2)[C:5](=[O:16])[N:6]3[CH2:11][CH2:12][CH2:13][CH2:14][CH3:15])=[CH:30][CH:31]=1"]}
{"input": "CC1=CC=CC=C1.CCP(=O)(O)CCO.OCCCCO", "output": "CCP(=O)(CCO)OCCCCO", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([P:3]([CH2:6][CH2:7][OH:8])(=[O:5])[OH:4])[CH3:2].[CH2:9](O)[CH2:10][CH2:11][CH2:12][OH:13]>C1(C)C=CC=CC=1>[CH2:1]([P:3]([CH2:6][CH2:7][OH:8])(=[O:4])[O:5][CH2:9][CH2:10][CH2:11][CH2:12][OH:13])[CH3:2]"]}
{"input": "CC1(C)OB(C2=CN(CCCCO)N=C2)OC1(C)C.CCN(CC)C(=O)C1=CC(C2=CN(CCCO)N=C2)=CC=C1N.CNC(=O)C1=CC(Br)=CC=C1N", "output": "CNC(=O)C1=CC(C2=CN(CCCCO)N=C2)=CC=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:14]=[CH:13][C:12]([C:15]2[CH:16]=[N:17][N:18]([CH2:20][CH2:21][CH2:22]O)[CH:19]=2)=[CH:11][C:3]=1[C:4]([N:6]([CH2:9]C)CC)=[O:5].NC1C=CC(Br)=CC=1[C:27](NC)=[O:28].CC1(C)C(C)(C)OB(C2C=NN(CCCCO)C=2)O1>>[NH2:1][C:2]1[CH:14]=[CH:13][C:12]([C:15]2[CH:16]=[N:17][N:18]([CH2:20][CH2:21][CH2:22][CH2:27][OH:28])[CH:19]=2)=[CH:11][C:3]=1[C:4]([NH:6][CH3:9])=[O:5]"]}
{"input": "CC1=CC=CC=C1.CCCCCC1=CC=C(C=CC2CCC(C#N)CC2)C=C1.[H][H].[Pd]", "output": "CCCCCC1=CC=C(CCC2CCC(C#N)CC2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:6]1[CH:11]=[CH:10][C:9]([CH:12]=[CH:13][CH:14]2[CH2:19][CH2:18][CH:17]([C:20]#[N:21])[CH2:16][CH2:15]2)=[CH:8][CH:7]=1)[CH2:2][CH2:3][CH2:4][CH3:5].[H][H]>C1(C)C=CC=CC=1.[Pd]>[CH2:1]([C:6]1[CH:7]=[CH:8][C:9]([CH2:12][CH2:13][CH:14]2[CH2:15][CH2:16][CH:17]([C:20]#[N:21])[CH2:18][CH2:19]2)=[CH:10][CH:11]=1)[CH2:2][CH2:3][CH2:4][CH3:5]"]}
{"input": "CC1(CCCOC2=CC=C([N+](=O)[O-])C(C=C3NC(=O)NC3=O)=C2)OCCO1.CN(C)C=O.CO.II.O=C([O-])[O-].O=S([O-])([O-])=S.[Na+].[Pd]", "output": "CC(=O)CCCOC1=CC=C2N=C3NC(=O)NC3=CC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH2:7][CH2:8][CH2:9][O:10][C:11]2[CH:12]=[CH:13][C:14]([N+:25]([O-])=O)=[C:15]([CH:17]=[C:18]3[NH:22][C:21](=[O:23])[NH:20][C:19]3=O)[CH:16]=2)OCC[O:3]1.CO.II>CN(C)C=O.[Pd].S([O-])([O-])(=O)=S.[Na+].[Na+].C(=O)([O-])[O-].[Na+].[Na+]>[O:3]=[C:2]([CH3:1])[CH2:7][CH2:8][CH2:9][O:10][C:11]1[CH:12]=[CH:13][C:14]2[N:25]=[C:19]3[NH:20][C:21](=[O:23])[NH:22][C:18]3=[CH:17][C:15]=2[CH:16]=1"]}
{"input": "CC(C)(C)C1=CSC(C2=CC3=CC(CCl)=CC=C3O2)=N1.Cl.ClCCl.O.O=C(CC1=CNC2=CC=CC=C12)OCC1=CC=CC=C1.[Cl-].[Na+].[OH-]", "output": "CC(C)(C)C1=CSC(C2=CC3=CC(CN4C=C(CC(=O)O)C5=CC=CC=C54)=CC=C3O2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[N:6]=[C:7]([C:10]2[O:11][C:12]3[CH:18]=[CH:17][C:16]([CH2:19]Cl)=[CH:15][C:13]=3[CH:14]=2)[S:8][CH:9]=1)([CH3:4])([CH3:3])[CH3:2].[NH:21]1[C:29]2[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=2)[C:23]([CH2:30][C:31]([O:33]CC2C=CC=CC=2)=[O:32])=[CH:22]1.[OH-].[Na+].[Cl-].Cl>ClCCl.O>[C:1]([C:5]1[N:6]=[C:7]([C:10]2[O:11][C:12]3[CH:18]=[CH:17][C:16]([CH2:19][N:21]4[C:29]5[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=5)[C:23]([CH2:30][C:31]([OH:33])=[O:32])=[CH:22]4)=[CH:15][C:13]=3[CH:14]=2)[S:8][CH:9]=1)([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "COC1=CC=CC(Cl)=C1Cl.Cl.ClCCCl.O=C(Cl)C1=CC=C(Cl)C=C1F.[Al+3].[Cl-]", "output": "COC1=CC=C(C(=O)C2=CC=C(Cl)C=C2F)C(Cl)=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:10]=[CH:9][C:5]([C:6](Cl)=[O:7])=[C:4]([F:11])[CH:3]=1.[Cl:12][C:13]1[C:18]([Cl:19])=[CH:17][CH:16]=[CH:15][C:14]=1[O:20][CH3:21].[Al+3].[Cl-].[Cl-].[Cl-].Cl>ClCCCl>[Cl:19][C:18]1[C:13]([Cl:12])=[C:14]([O:20][CH3:21])[CH:15]=[CH:16][C:17]=1[C:6]([C:5]1[CH:9]=[CH:10][C:2]([Cl:1])=[CH:3][C:4]=1[F:11])=[O:7]"]}
{"input": "N.NCCC1=C(C(=O)O)NC2=CC=C(Br)C=C12.O=S(=O)(O)O", "output": "NCCC1=CNC2=CC=C(Br)C=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:13]=[C:12]2[C:5]([NH:6][C:7](C(O)=O)=[C:8]2[CH2:9][CH2:10][NH2:11])=[CH:4][CH:3]=1.S(=O)(=O)(O)O.N>>[Br:1][C:2]1[CH:13]=[C:12]2[C:5]([NH:6][CH:7]=[C:8]2[CH2:9][CH2:10][NH2:11])=[CH:4][CH:3]=1"]}
{"input": "C=CC1=CC=CC=C1.CC(=O)N(C)[SiH](C)C.CC1=CC=CC=C1.C[SiH](C)Cl.[Pt]", "output": "C[Si](C)(Cl)CCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[CH3:9][SiH:10]([CH3:12])[Cl:11].C[SiH](C)N(C)C(=O)C>[Pt].C1(C)C=CC=CC=1>[CH2:1]([Si:10]([CH3:12])([CH3:9])[Cl:11])[CH2:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1"]}
{"input": "C#CCNC(=O)CC1=CC=C2C=CNC2=C1.FC(F)(F)OC1=CC=C(I)C=C1", "output": "O=C(CC1=CC=C2C=CNC2=C1)NCC#CC1=CC=C(OC(F)(F)F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[C:7]([CH2:10][C:11]([NH:13][CH2:14][C:15]#[CH:16])=[O:12])[CH:8]=2)[CH:3]=[CH:2]1.[F:17][C:18]([F:28])([F:27])[O:19][C:20]1[CH:25]=[CH:24][C:23](I)=[CH:22][CH:21]=1>>[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[C:7]([CH2:10][C:11]([NH:13][CH2:14][C:15]#[C:16][C:23]3[CH:22]=[CH:21][C:20]([O:19][C:18]([F:17])([F:27])[F:28])=[CH:25][CH:24]=3)=[O:12])[CH:8]=2)[CH:3]=[CH:2]1"]}
{"input": "CC1(C)OB(C2=COC=C2)OC1(C)C.CC1=CC=C(Br)C=C1N", "output": "CC1=CC=C(C2=COC=C2)C=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CC1(C)C(C)(C)OB([C:9]2[CH:13]=[CH:12][O:11][CH:10]=2)O1.Br[C:16]1[CH:17]=[CH:18][C:19]([CH3:23])=[C:20]([CH:22]=1)[NH2:21]>>[O:11]1[CH:12]=[CH:13][C:9]([C:16]2[CH:17]=[CH:18][C:19]([CH3:23])=[C:20]([CH:22]=2)[NH2:21])=[CH:10]1"]}
{"input": "CCOC(=O)C1=NC(Br)=C2C=C(C3=CC=CC(C(F)(F)F)=C3)SC2=C1O.CN(C)C=O.N#C[Cu]", "output": "CCOC(=O)C1=NC(C#N)=C2C=C(C3=CC=CC(C(F)(F)F)=C3)SC2=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]([C:6]1[N:11]=[C:10](Br)[C:9]2[CH:13]=[C:14]([C:16]3[CH:21]=[CH:20][CH:19]=[C:18]([C:22]([F:25])([F:24])[F:23])[CH:17]=3)[S:15][C:8]=2[C:7]=1[OH:26])=[O:5])[CH3:2].[Cu][C:28]#[N:29]>CN(C=O)C>[CH2:1]([O:3][C:4]([C:6]1[N:11]=[C:10]([C:28]#[N:29])[C:9]2[CH:13]=[C:14]([C:16]3[CH:21]=[CH:20][CH:19]=[C:18]([C:22]([F:25])([F:24])[F:23])[CH:17]=3)[S:15][C:8]=2[C:7]=1[OH:26])=[O:5])[CH3:2]"]}
{"input": "C=C(C)C(=O)O.CC1=CC=C(S(=O)(=O)O)C=C1.CC1=CC=CC=C1.COC1=CC=C(O)C=C1.OCC1=CCCCC1", "output": "C=C(C)C(=O)OCC1=CCCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH2:7][OH:8])[CH2:6][CH2:5][CH2:4][CH2:3][CH:2]=1.[C:9](O)(=[O:13])[C:10]([CH3:12])=[CH2:11].C1(C)C=CC(S(O)(=O)=O)=CC=1.COC1C=CC(O)=CC=1>C1(C)C=CC=CC=1>[C:9]([O:8][CH2:7][C:1]1[CH2:6][CH2:5][CH2:4][CH2:3][CH:2]=1)(=[O:13])[C:10]([CH3:12])=[CH2:11]"]}
{"input": "BrCC1CC1.COC1=CC(Br)=C(O)C=C1F", "output": "COC1=CC(Br)=C(OCC2CC2)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[C:6]([O:8][CH3:9])[C:5]([F:10])=[CH:4][C:3]=1[OH:11].Br[CH2:13][CH:14]1[CH2:16][CH2:15]1>>[Br:1][C:2]1[CH:7]=[C:6]([O:8][CH3:9])[C:5]([F:10])=[CH:4][C:3]=1[O:11][CH2:13][CH:14]1[CH2:16][CH2:15]1"]}
{"input": "CC#N.CC1=CC=C(O)C=C1.COC1=CC=C(C2=NC(S(C)(=O)=O)=NC=C2C(=O)N2CCOCC2)C=C1OC", "output": "COC1=CC=C(C2=NC(OC3=CC=C(C)C=C3)=NC=C2C(=O)N2CCOCC2)C=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1[C:6]([OH:7])=[CH:5][CH:4]=[C:3]([CH3:8])[CH:2]=1.[CH3:9][O:10][C:11]1[CH:12]=[C:13]([C:19]2[C:24]([C:25]([N:27]3[CH2:32][CH2:31][O:30][CH2:29][CH2:28]3)=[O:26])=[CH:23][N:22]=[C:21](S(C)(=O)=O)[N:20]=2)[CH:14]=[CH:15][C:16]=1[O:17][CH3:18]>C(#N)C>[CH3:9][O:10][C:11]1[CH:12]=[C:13]([C:19]2[C:24]([C:25]([N:27]3[CH2:32][CH2:31][O:30][CH2:29][CH2:28]3)=[O:26])=[CH:23][N:22]=[C:21]([O:7][C:6]3[CH:1]=[CH:2][C:3]([CH3:8])=[CH:4][CH:5]=3)[N:20]=2)[CH:14]=[CH:15][C:16]=1[O:17][CH3:18]"]}
{"input": "BrCCCCCCCCCCCCBr.O=C(O)C(Cl)Cl", "output": "O=C(O)C(Cl)(Cl)CCCCCCCCCCCCBr", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][Br:14].[Cl:15][CH:16]([Cl:20])[C:17]([OH:19])=[O:18]>>[Br:14][CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][C:16]([Cl:20])([Cl:15])[C:17]([OH:19])=[O:18]"]}
{"input": "CC(C)(C)ON=O.CCOC(C)=O.C[C@H]1[C@@H](C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OC(=O)N1CC1=CC(OC(F)(F)F)=CC=C1N.ClC(Cl)Cl.II", "output": "C[C@H]1[C@@H](C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OC(=O)N1CC1=CC(OC(F)(F)F)=CC=C1I", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["N[C:2]1[CH:29]=[CH:28][C:27]([O:30][C:31]([F:34])([F:33])[F:32])=[CH:26][C:3]=1[CH2:4][N:5]1[C@@H:9]([CH3:10])[C@@H:8]([C:11]2[CH:16]=[C:15]([C:17]([F:20])([F:19])[F:18])[CH:14]=[C:13]([C:21]([F:24])([F:23])[F:22])[CH:12]=2)[O:7][C:6]1=[O:25].N(OC(C)(C)C)=O.[I:42]I>C(Cl)(Cl)Cl.CCOC(C)=O>[F:22][C:21]([F:24])([F:23])[C:13]1[CH:12]=[C:11]([C@H:8]2[O:7][C:6](=[O:25])[N:5]([CH2:4][C:3]3[CH:26]=[C:27]([O:30][C:31]([F:34])([F:33])[F:32])[CH:28]=[CH:29][C:2]=3[I:42])[C@H:9]2[CH3:10])[CH:16]=[C:15]([C:17]([F:20])([F:19])[F:18])[CH:14]=1"]}
{"input": "CCO.CCOCC.CCOP(=O)(OCC)C1NC(=O)NC1=O.ClC(Cl)Cl.O=CC1=CC(OCCCCS(=O)(=O)C2=CC=CC=C2)=CC=C1[N+](=O)[O-].[NaH]", "output": "O=C1NC(=O)C(=CC2=CC(OCCCCS(=O)(=O)C3=CC=CC=C3)=CC=C2[N+](=O)[O-])N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Na].[O:2]=[C:3]1[NH:7][C:6](=[O:8])[CH:5](P(OCC)(=O)OCC)[NH:4]1.[N+:17]([C:20]1[CH:27]=[CH:26][C:25]([O:28][CH2:29][CH2:30][CH2:31][CH2:32][S:33]([C:36]2[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=2)(=[O:35])=[O:34])=[CH:24][C:21]=1[CH:22]=O)([O-:19])=[O:18].C(OCC)C>C(O)C.C(Cl)(Cl)Cl>[N+:17]([C:20]1[CH:27]=[CH:26][C:25]([O:28][CH2:29][CH2:30][CH2:31][CH2:32][S:33]([C:36]2[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=2)(=[O:35])=[O:34])=[CH:24][C:21]=1[CH:22]=[C:5]1[NH:4][C:3](=[O:2])[NH:7][C:6]1=[O:8])([O-:19])=[O:18]"]}
{"input": "C1CCOC1.CC(C)(CN=[N+]=[N-])CC1=CC=CC=C1.CO.[H][H].[Pd]", "output": "CC(C)(CN)CC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]([CH3:14])([CH2:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[CH2:3][N:4]=[N+]=[N-].CO.[H][H]>[Pd].O1CCCC1>[C:8]1([CH2:7][C:2]([CH3:14])([CH3:1])[CH2:3][NH2:4])[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1"]}
{"input": "BrBr.CC(=O)O.CN1N=C(C(C)(C)C)C=C1N.O.[K+].[OH-]", "output": "CN1N=C(C(C)(C)C)C(Br)=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[CH:9]=[C:8]([NH2:10])[N:7]([CH3:11])[N:6]=1)([CH3:4])([CH3:3])[CH3:2].[Br:12]Br.O.[OH-].[K+]>C(O)(=O)C>[Br:12][C:9]1[C:5]([C:1]([CH3:4])([CH3:2])[CH3:3])=[N:6][N:7]([CH3:11])[C:8]=1[NH2:10]"]}
{"input": "C=C(C)COC(=O)C1=C(O)C(CC(=C)C)=CC(F)=C1F.O=CO", "output": "CC1(C)CC2=CC(F)=C(F)C(C(=O)O)=C2O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[C:14]([F:15])=[CH:13][C:12]([CH2:16][C:17]([CH3:19])=[CH2:18])=[C:11]([OH:20])[C:3]=1[C:4]([O:6]CC(C)=C)=[O:5]>C(O)=O>[F:15][C:14]1[C:2]([F:1])=[C:3]([C:4]([OH:6])=[O:5])[C:11]2[O:20][C:17]([CH3:19])([CH3:18])[CH2:16][C:12]=2[CH:13]=1"]}
{"input": "Br.CCOC(=O)C(CCCCOC(C)=O)C1=CC=CC=C1.[Cl-].[Na+]", "output": "O=C(O)C(CCCCBr)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O[CH2:5][CH2:6][CH2:7][CH2:8][CH:9]([C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)[C:10]([O:12]CC)=[O:11])(=O)C.[Cl-].[Na+].[BrH:23]>>[Br:23][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]([C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)[C:10]([OH:12])=[O:11]"]}
{"input": "CCO.NN.O.O=[N+]([O-])C1=CC=C2N=CSC2=C1", "output": "NC1=CC=C([N+](=O)[O-])C=C1S", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:12]=[CH:11][C:7]2[N:8]=C[S:10][C:6]=2[CH:5]=1)([O-:3])=[O:2].O.NN>CCO>[NH2:8][C:7]1[CH:11]=[CH:12][C:4]([N+:1]([O-:3])=[O:2])=[CH:5][C:6]=1[SH:10]", "[N+:1]([C:4]1[CH:12]=[CH:11][C:7]2[N:8]=C[S:10][C:6]=2[CH:5]=1)([O-:3])=[O:2].O.NN>C(O)C>[NH2:8][C:7]1[CH:11]=[CH:12][C:4]([N+:1]([O-:3])=[O:2])=[CH:5][C:6]=1[SH:10]"]}
{"input": "CN(C)C=O.COC(=O)C1=CN=CC=C1N1C2=CC=CC=C2C2=CC=CC=C21.O.O=C1CCC(=O)N1Br", "output": "COC(=O)C1=CN=CC=C1N1C2=CC=CC=C2C2=CC(Br)=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1[C:13]2[N:12]([C:14]3[C:19]([C:20]([O:22][CH3:23])=[O:21])=[CH:18][N:17]=[CH:16][CH:15]=3)[C:11]3[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=3)[C:5]=2[CH:4]=[CH:3][CH:2]=1.[Br:24]N1C(=O)CCC1=O.O>CN(C=O)C>[Br:24][C:3]1[CH:2]=[CH:1][C:13]2[N:12]([C:14]3[C:19]([C:20]([O:22][CH3:23])=[O:21])=[CH:18][N:17]=[CH:16][CH:15]=3)[C:11]3[C:6]([C:5]=2[CH:4]=1)=[CH:7][CH:8]=[CH:9][CH:10]=3"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)[C-]2C=CC=C2)C=C1.CC1=NNC2=CC(Cl)=NC(OC3CCCCC3)=C12.Cl[Pd]Cl.OB(O)C1CC1.[Fe+2]", "output": "CC1=NNC2=CC(C3CC3)=NC(OC3CCCCC3)=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]=[C:6]([O:8][CH:9]2[CH2:14][CH2:13][CH2:12][CH2:11][CH2:10]2)[C:5]2[C:15]([CH3:18])=[N:16][NH:17][C:4]=2[CH:3]=1.[CH:19]1(B(O)O)[CH2:21][CH2:20]1>C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2]>[CH:9]1([O:8][C:6]2[C:5]3[C:15]([CH3:18])=[N:16][NH:17][C:4]=3[CH:3]=[C:2]([CH:19]3[CH2:21][CH2:20]3)[N:7]=2)[CH2:14][CH2:13][CH2:12][CH2:11][CH2:10]1"]}
{"input": "C1=CC=[NH+]C=C1.CC1=CC=C(S(=O)(=O)OC2=C[C@H]3CO[C@H](O3)[C@@H]2O)C=C1.CCOCC.ClCCl.O=[Cr](=O)([O-])Cl", "output": "CC1=CC=C(S(=O)(=O)OC2=C[C@H]3CO[C@H](O3)C2=O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cr](Cl)([O-])(=O)=O.[NH+]1C=CC=CC=1.C(Cl)Cl.[C:15]1([CH3:34])[CH:20]=[CH:19][C:18]([S:21]([O:24][C:25]2[C@@H:26]([OH:33])[C@@H:27]3[O:32][CH2:31][C@H:29]([CH:30]=2)[O:28]3)(=[O:23])=[O:22])=[CH:17][CH:16]=1>C(OCC)C>[C:15]1([CH3:34])[CH:16]=[CH:17][C:18]([S:21]([O:24][C:25]2[C:26](=[O:33])[C@@H:27]3[O:32][CH2:31][C@H:29]([CH:30]=2)[O:28]3)(=[O:22])=[O:23])=[CH:19][CH:20]=1"]}
{"input": "C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)C1(F)CC2=CC(Cl)=CC=C2C1=O.C[Mg]Br.C[Si](C)(C)C(F)(F)F.[F-]", "output": "CS(=O)(=O)C1(F)CC2=CC(Cl)=CC=C2C1(O)C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[C:7](=[O:11])[C:6]([F:16])([S:12]([CH3:15])(=[O:14])=[O:13])[CH2:5]2.C[Mg]Br.[F:20][C:21]([Si](C)(C)C)([F:23])[F:22].[F-].C([N+](CCCC)(CCCC)CCCC)CCC>O1CCCC1>[Cl:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[C:7]([C:21]([F:23])([F:22])[F:20])([OH:11])[C:6]([F:16])([S:12]([CH3:15])(=[O:13])=[O:14])[CH2:5]2"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1COCCO1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.CC(O)C1CCN(C(=O)OCC2=CC=CC=C2)CC1.CCC(OC1=CC=C2C(=C1)OCCN1C=C(C3=NC(C)=NN3C(C)C)N=C21)C1CCN(C(=O)OCC2=CC=CC=C2)CC1.CCOC(C)=O", "output": "CC1=NN(C(C)C)C(C2=CN3CCOC4=CC(OC(C)C5CCN(C(=O)OCC6=CC=CC=C6)CC5)=CC=C4C3=N2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9]([N:11]1[CH2:16][CH2:15][CH:14]([CH:17]([O:20][C:21]2[CH:43]=[CH:42][C:24]3[C:25]4[N:29]([CH2:30][CH2:31][O:32][C:23]=3[CH:22]=2)[CH:28]=[C:27]([C:33]2[N:34]([CH:39]([CH3:41])[CH3:40])[N:35]=[C:36]([CH3:38])[N:37]=2)[N:26]=4)[CH2:18]C)[CH2:13][CH2:12]1)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(OC(N1CCC(C(O)C)CC1)=O)C1C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.CC(OC(/N=N/C(OC(C)C)=O)=O)C>O1CCOCC1.CCOC(C)=O>[CH2:1]([O:8][C:9]([N:11]1[CH2:12][CH2:13][CH:14]([CH:17]([O:20][C:21]2[CH:43]=[CH:42][C:24]3[C:25]4[N:29]([CH2:30][CH2:31][O:32][C:23]=3[CH:22]=2)[CH:28]=[C:27]([C:33]2[N:34]([CH:39]([CH3:40])[CH3:41])[N:35]=[C:36]([CH3:38])[N:37]=2)[N:26]=4)[CH3:18])[CH2:15][CH2:16]1)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "CCOC(C)=O.COC(=O)C1=CC2=NC(Cl)=C(NCC(=O)C3CCCC3)N=C2C=C1C.ClC(Cl)Cl.O=C(O)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C([O-])O.[Na+]", "output": "COC(=O)C1=CC2=C(C=C1C)N1C(C3CCCC3)=CN=C1C(Cl)=N2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:3]([NH:17][CH2:18][C:19]([CH:21]2[CH2:25][CH2:24][CH2:23][CH2:22]2)=O)=[N:4][C:5]2[C:10]([N:11]=1)=[CH:9][C:8]([C:12]([O:14][CH3:15])=[O:13])=[C:7]([CH3:16])[CH:6]=2.FC(F)(F)C(OC(=O)C(F)(F)F)=O.FC(F)(F)C(O)=O.C(=O)([O-])O.[Na+]>C(OCC)(=O)C.C(Cl)(Cl)Cl>[Cl:1][C:2]1[C:3]2[N:4]([C:19]([CH:21]3[CH2:25][CH2:24][CH2:23][CH2:22]3)=[CH:18][N:17]=2)[C:5]2[C:10]([N:11]=1)=[CH:9][C:8]([C:12]([O:14][CH3:15])=[O:13])=[C:7]([CH3:16])[CH:6]=2"]}
{"input": "CC1=CC=C(S(=O)(=O)[O-])C=C1.CCNC1=CC=C(C(C)=O)C=C1N=C1SCC(=O)N1CC1=CC=CN=C1.CSC1=[N+](C)C2=C(CCCC2)S1", "output": "CCNC1=CC=C(C(C)=O)C=C1N=C1SC(=C2SC3=C(CCCC3)N2C)C(=O)N1CC1=CC=CN=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1(C)C=CC(S([O-])(=O)=O)=CC=1.[CH3:12][N+:13]1[C:17]2[CH2:18][CH2:19][CH2:20][CH2:21][C:16]=2[S:15][C:14]=1SC.[C:24]([C:27]1[CH:28]=[CH:29][C:30]([NH:47][CH2:48][CH3:49])=[C:31]([N:33]=[C:34]2[N:38]([CH2:39][C:40]3[CH:41]=[N:42][CH:43]=[CH:44][CH:45]=3)[C:37](=[O:46])[CH2:36][S:35]2)[CH:32]=1)(=[O:26])[CH3:25]>>[C:24]([C:27]1[CH:28]=[CH:29][C:30]([NH:47][CH2:48][CH3:49])=[C:31]([N:33]=[C:34]2[N:38]([CH2:39][C:40]3[CH:41]=[N:42][CH:43]=[CH:44][CH:45]=3)[C:37](=[O:46])[C:36](=[C:14]3[N:13]([CH3:12])[C:17]4[CH2:18][CH2:19][CH2:20][CH2:21][C:16]=4[S:15]3)[S:35]2)[CH:32]=1)(=[O:26])[CH3:25]"]}
{"input": "CC(=O)C1=CC=CC(CN(C)C/C=C\\C#CC(C)(C)C)=C1.CCCCCC.C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.[Br-].[Li]CCCC", "output": "C=C(C)C1=CC=CC(CN(C)C/C=C\\C#CC(C)(C)C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([Li])CCC.CCCCCC.[CH3:12][C:13]([CH3:32])([CH3:31])[C:14]#[C:15]/[CH:16]=[CH:17]\\[CH2:18][N:19]([CH2:21][C:22]1[CH:23]=[C:24]([C:28](=O)[CH3:29])[CH:25]=[CH:26][CH:27]=1)[CH3:20]>[Br-].C[P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>[CH3:12][C:13]([CH3:32])([CH3:31])[C:14]#[C:15]/[CH:16]=[CH:17]\\[CH2:18][N:19]([CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[C:24]([C:28]([CH3:1])=[CH2:29])[CH:23]=1)[CH3:20]"]}
{"input": "CC(C)(C)C1=CC=C(C(=O)CCCCCBr)C=C1.CC(C)O.CCOCC.CN(C)C=O.CNCCC=C1C2=CC=CC=C2COC2=CC=CC=C12.Cl.O.O=C([O-])O.[K+]", "output": "CN(CCC=C1C2=CC=CC=C2COC2=CC=CC=C12)CCCCCC(=O)C1=CC=C(C(C)(C)C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1[C:11]2[C:10](=[CH:12][CH2:13][CH2:14][NH:15][CH3:16])[C:9]3[CH:17]=[CH:18][CH:19]=[CH:20][C:8]=3[CH2:7][O:6][C:5]=2[CH:4]=[CH:3][CH:2]=1.Br[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][C:27]([C:29]1[CH:34]=[CH:33][C:32]([C:35]([CH3:38])([CH3:37])[CH3:36])=[CH:31][CH:30]=1)=[O:28].C(=O)(O)[O-].[K+].[ClH:44]>CN(C=O)C.O.CC(O)C.CCOCC>[ClH:44].[CH:1]1[C:11]2[C:10](=[CH:12][CH2:13][CH2:14][N:15]([CH3:16])[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][C:27]([C:29]3[CH:34]=[CH:33][C:32]([C:35]([CH3:38])([CH3:37])[CH3:36])=[CH:31][CH:30]=3)=[O:28])[C:9]3[CH:17]=[CH:18][CH:19]=[CH:20][C:8]=3[CH2:7][O:6][C:5]=2[CH:4]=[CH:3][CH:2]=1"]}
{"input": "C1COCCO1.NC1=NC=CC2=C1OC(Cl)=C2.O.O=C([O-])[O-].OB(O)C1=CC=CC2=CN=CC=C12.[K+]", "output": "NC1=NC=CC2=C1OC(C1=CC=CC3=CN=CC=C13)=C2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[O:11][C:5]2=[C:6]([NH2:10])[N:7]=[CH:8][CH:9]=[C:4]2[CH:3]=1.[CH:12]1[C:21]2[CH:20]=[CH:19][CH:18]=[C:17](B(O)O)[C:16]=2[CH:15]=[CH:14][N:13]=1.C([O-])([O-])=O.[K+].[K+]>O1CCOCC1.O>[CH:12]1[C:21]2[C:16](=[C:17]([C:2]3[O:11][C:5]4=[C:6]([NH2:10])[N:7]=[CH:8][CH:9]=[C:4]4[CH:3]=3)[CH:18]=[CH:19][CH:20]=2)[CH:15]=[CH:14][N:13]=1"]}
{"input": "BrCC1=CC=CC=C1Br.CC1=CC=C(S(=O)(=O)O)C=C1.CC1CC2=C(Br)C=CC=C2C1=O.CCOC(=O)C(C)C(=O)OCC.CCOC([O-])[O-].O.O=C([O-])O.OCCO.[Na+]", "output": "CC1CC2=C(Br)C=CC=C2C12OCCO2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][CH:2]1[CH2:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][C:8]=2[Br:11])[C:3]1=[O:12].BrC1C=CC=CC=1CBr.C[CH:23](C(OCC)=O)[C:24](OCC)=[O:25].C([O-])([O-])OCC.O.C1(C)C=CC(S(O)(=O)=O)=CC=1.C(=O)([O-])O.[Na+]>C(O)CO>[CH2:24]1[O:25][C:3]2([C:4]3[C:9](=[C:8]([Br:11])[CH:7]=[CH:6][CH:5]=3)[CH2:10][CH:2]2[CH3:1])[O:12][CH2:23]1"]}
{"input": "ClP(Cl)(Cl)(Cl)Cl.O=C(NC1=CC=CC(C(F)(F)F)=C1)C(F)(F)F", "output": "FC(F)(F)C(Cl)=NC1=CC=CC(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:17])([F:16])[C:3]([NH:5][C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([C:12]([F:15])([F:14])[F:13])[CH:7]=1)=O.P(Cl)(Cl)(Cl)(Cl)[Cl:19]>>[F:1][C:2]([F:17])([F:16])[C:3]([Cl:19])=[N:5][C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([C:12]([F:15])([F:14])[F:13])[CH:7]=1"]}
{"input": "C1COCCO1.N#CBr.N#CN=C1NC[C@H](C2=CC=CC(C(F)(F)F)=C2)N1C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1.O=C([O-])[O-].[K+]", "output": "N#CN=C1N(C#N)C[C@H](C2=CC=CC(C(F)(F)F)=C2)N1C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:32]=[CH:31][C:5]([O:6][C:7]2[CH:12]=[CH:11][C:10]([N:13]3[C@@H:17]([C:18]4[CH:23]=[CH:22][CH:21]=[C:20]([C:24]([F:27])([F:26])[F:25])[CH:19]=4)[CH2:16][NH:15][C:14]3=[N:28][C:29]#[N:30])=[CH:9][CH:8]=2)=[CH:4][CH:3]=1.Br[C:34]#[N:35].C([O-])([O-])=O.[K+].[K+]>O1CCOCC1>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([O:6][C:7]2[CH:8]=[CH:9][C:10]([N:13]3[C@@H:17]([C:18]4[CH:23]=[CH:22][CH:21]=[C:20]([C:24]([F:26])([F:25])[F:27])[CH:19]=4)[CH2:16][N:15]([C:34]#[N:35])[C:14]3=[N:28][C:29]#[N:30])=[CH:11][CH:12]=2)=[CH:31][CH:32]=1"]}
{"input": "BrBr.CCOC(=O)CC(=O)CC", "output": "CCOC(=O)CC(=O)C(C)Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]=[C:2]([CH2:9][CH3:10])[CH2:3][C:4]([O:6][CH2:7][CH3:8])=[O:5].[Br:11]Br>>[Br:11][CH:9]([CH3:10])[C:2](=[O:1])[CH2:3][C:4]([O:6][CH2:7][CH3:8])=[O:5]"]}
{"input": "C(=NC1CCCCC1)=NC1CCCCC1.CC(=O)O.CCOC(C)=O.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.O.O=C([O-])[O-].O=S(=O)([O-])O.[Cl-].[K+].[Na+]", "output": "CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]([C:10]([O:12][C:13]([CH3:16])([CH3:15])[CH3:14])=[O:11])[C@H:2]([C:7]([OH:9])=[O:8])[C@H:3]([CH2:5][CH3:6])[CH3:4].C1CC[CH:20]([N:23]=C=NC2CCCCC2)[CH2:19]C1.[C:32]([OH:35])(=O)[CH3:33].[OH:36]S([O-])(=O)=O.[K+].[Na+].[Cl-].C([O-])([O-])=O.[Na+].[Na+]>C(OCC)(=O)C.O>[NH:1]([C:10]([O:12][C:13]([CH3:14])([CH3:16])[CH3:15])=[O:11])[C@H:2]([C:7]([O:9][N:23]1[C:32](=[O:35])[CH2:33][CH2:19][C:20]1=[O:36])=[O:8])[C@H:3]([CH2:5][CH3:6])[CH3:4]"]}
{"input": "CCO[C@@H](CC1=CC=C2NC=CC2=C1)C(=O)OC.COC1=CC=CC=C1C1=NC(CCl)=C(C)O1", "output": "CCO[C@@H](CC1=CC=C2C(=C1)C=CN2CC1=C(C)OC(C2=CC=CC=C2OC)=N1)C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3](=[O:18])[C@@H:4]([O:15][CH2:16][CH3:17])[CH2:5][C:6]1[CH:7]=[C:8]2[C:12](=[CH:13][CH:14]=1)[NH:11][CH:10]=[CH:9]2.Cl[CH2:20][C:21]1[N:22]=[C:23]([C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=2[O:33][CH3:34])[O:24][C:25]=1[CH3:26]>>[CH2:16]([O:15][C@@H:4]([CH2:5][C:6]1[CH:7]=[C:8]2[C:12](=[CH:13][CH:14]=1)[N:11]([CH2:20][C:21]1[N:22]=[C:23]([C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=3[O:33][CH3:34])[O:24][C:25]=1[CH3:26])[CH:10]=[CH:9]2)[C:3]([OH:2])=[O:18])[CH3:17]"]}
{"input": "CCO.CCOC(=O)COC1=CC=C(Br)C=C1C(C)=O.CC[O-].CO.ClCCl.[Na+]", "output": "CC1=C(C(=O)O)OC2=CC=C(Br)C=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:3][C:4](=[O:17])[CH2:5][O:6][C:7]1[CH:12]=[CH:11][C:10]([Br:13])=[CH:9][C:8]=1[C:14](=O)[CH3:15])C.[O-]CC.[Na+].CO.ClCCl>C(O)C>[Br:13][C:10]1[CH:11]=[CH:12][C:7]2[O:6][C:5]([C:4]([OH:3])=[O:17])=[C:14]([CH3:15])[C:8]=2[CH:9]=1"]}
{"input": "CCOC(=O)C1=CC2=CC(Cl)=CC(C)=C2N=C1Cl.NC(CC1=CNC2=CC=CC=C12)C(=O)O", "output": "CCOC(=O)C1=CC2=CC(Cl)=CC(C)=C2N=C1NC(CC1=CNC2=CC=CC=C12)C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]([C:6]1[C:7](Cl)=[N:8][C:9]2[C:14]([CH:15]=1)=[CH:13][C:12]([Cl:16])=[CH:11][C:10]=2[CH3:17])=[O:5])[CH3:2].[NH2:19][CH:20]([C:31]([OH:33])=[O:32])[CH2:21][C:22]1[C:30]2[C:25](=[CH:26][CH:27]=[CH:28][CH:29]=2)[NH:24][CH:23]=1>>[CH2:1]([O:3][C:4]([C:6]1[C:7]([NH:19][CH:20]([C:31]([OH:33])=[O:32])[CH2:21][C:22]2[C:30]3[C:25](=[CH:26][CH:27]=[CH:28][CH:29]=3)[NH:24][CH:23]=2)=[N:8][C:9]2[C:14]([CH:15]=1)=[CH:13][C:12]([Cl:16])=[CH:11][C:10]=2[CH3:17])=[O:5])[CH3:2]"]}
{"input": "C/C=C/C=O.CN1C(=O)[C@H](CC2=CC=CC=C2)N[C@@H]1C(C)(C)C.CN1C=CC2=CC=CC=C21.O=C(O)C(F)(F)F", "output": "C[C@H](CC=O)C1=CN(C)C2=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3]1.[CH:11](=[O:15])/[CH:12]=[CH:13]/[CH3:14].FC(F)(F)C(O)=O.C([C@@H]1N[C@H](C(C)(C)C)N(C)C1=O)C1C=CC=CC=1>>[CH3:1][N:2]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[C:4]([C@H:13]([CH3:14])[CH2:12][CH:11]=[O:15])=[CH:3]1"]}
{"input": "CCN(CC)CC.ClCCl.O=C(Cl)OC1=CC=CC=C1.OCC1CN(CC2=CC=CC=C2)CCN1CC1=CC=CC=C1", "output": "O=C(OCC1CN(CC2=CC=CC=C2)CCN1CC1=CC=CC=C1)OC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:8]1[CH2:13][CH2:12][N:11]([CH2:14][C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)[CH2:10][CH:9]1[CH2:21][OH:22])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(N(CC)CC)C.[C:30](Cl)(=[O:38])[O:31][C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1>C(Cl)Cl>[CH2:1]([N:8]1[CH2:13][CH2:12][N:11]([CH2:14][C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)[CH2:10][CH:9]1[CH2:21][O:22][C:30]([O:31][C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1)=[O:38])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "CC1=CC=CC2=C1NC=C2C1=C(C2=NC(N3CCN(C(=O)OC(C)(C)C)C4(CC4)C3)=CC3=CC=CC=C23)C(=O)N(COP(=O)(OC(C)(C)C)OC(C)(C)C)C1=O.CO.ClCCCl.O=C(O)C(F)(F)F", "output": "CC1=CC=CC2=C1NC=C2C1=C(C2=NC(N3CCNC4(CC4)C3)=CC3=CC=CC=C23)C(=O)N(COP(=O)(O)O)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([N:8]1[CH2:15][CH2:14][N:13]([C:16]2[N:17]=[C:18]([C:26]3[C:27](=[O:56])[N:28]([CH2:42][O:43][P:44]([O:51]C(C)(C)C)([O:46]C(C)(C)C)=[O:45])[C:29](=[O:41])[C:30]=3[C:31]3[C:39]4[C:34](=[C:35]([CH3:40])[CH:36]=[CH:37][CH:38]=4)[NH:33][CH:32]=3)[C:19]3[C:24]([CH:25]=2)=[CH:23][CH:22]=[CH:21][CH:20]=3)[CH2:12][C:9]21[CH2:11][CH2:10]2)=O)(C)(C)C.C(O)(C(F)(F)F)=O>ClCCCl.CO>[CH2:10]1[C:9]2([CH2:12][N:13]([C:16]3[N:17]=[C:18]([C:26]4[C:27](=[O:56])[N:28]([CH2:42][O:43][P:44](=[O:45])([OH:51])[OH:46])[C:29](=[O:41])[C:30]=4[C:31]4[C:39]5[C:34](=[C:35]([CH3:40])[CH:36]=[CH:37][CH:38]=5)[NH:33][CH:32]=4)[C:19]4[C:24]([CH:25]=3)=[CH:23][CH:22]=[CH:21][CH:20]=4)[CH2:14][CH2:15][NH:8]2)[CH2:11]1"]}
{"input": "C1=NN(C2CCNC2)N=N1.C1CCC2=NCCCN2CC1.CC#N.Cl.O=C(O)C1=CN(C2CC2)C2=C(F)C(F)=C(F)C=C2C1=O", "output": "O=C(O)C1=CN(C2CC2)C2=C(F)C(N3CCC(N4N=CN=N4)C3)=C(F)C=C2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([N:4]2[C:13]3[C:8](=[CH:9][C:10]([F:16])=[C:11](F)[C:12]=3[F:14])[C:7](=[O:17])[C:6]([C:18]([OH:20])=[O:19])=[CH:5]2)[CH2:3][CH2:2]1.Cl.[N:22]1[N:23]([CH:27]2[CH2:31][CH2:30][NH:29][CH2:28]2)[N:24]=[N:25][CH:26]=1.C1CCN2C(=NCCC2)CC1>C(#N)C>[CH:1]1([N:4]2[C:13]3[C:8](=[CH:9][C:10]([F:16])=[C:11]([N:29]4[CH2:30][CH2:31][CH:27]([N:23]5[N:24]=[N:25][CH:26]=[N:22]5)[CH2:28]4)[C:12]=3[F:14])[C:7](=[O:17])[C:6]([C:18]([OH:20])=[O:19])=[CH:5]2)[CH2:3][CH2:2]1"]}
{"input": "C1=COC(P(C2=CC=CO2)C2=CC=CO2)=C1.C1CCOC1.CCOC(C)=O.C[O-].IC1=CC=C(I)C=C1.OCC#CC1=CC=CC(C(F)(F)F)=C1.[Al+3].[Cl-].[H-].[Li+].[Na+].[Zn+2]", "output": "OC/C=C(\\C1=CC=C(I)C=C1)C1=CC=CC(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O-].[Na+].[H-].[Al+3].[Li+].[H-].[H-].[H-].[F:10][C:11]([F:23])([F:22])[C:12]1[CH:13]=[C:14]([C:18]#[C:19][CH2:20][OH:21])[CH:15]=[CH:16][CH:17]=1.C(OCC)(=O)C.[I:30][C:31]1[CH:36]=[CH:35][C:34](I)=[CH:33][CH:32]=1.O1C=CC=C1P(C1OC=CC=1)C1OC=CC=1>O1CCCC1.[Cl-].[Zn+2].[Cl-]>[I:30][C:31]1[CH:36]=[CH:35][C:34](/[C:18](/[C:14]2[CH:15]=[CH:16][CH:17]=[C:12]([C:11]([F:22])([F:23])[F:10])[CH:13]=2)=[CH:19]\\[CH2:20][OH:21])=[CH:33][CH:32]=1"]}
{"input": "CC(C)(C)[Si](OC1=CC=CC(CC(CCO)C(O)C2=NC(C3=CC=CC=C3)=C(C3=CC=CC=C3)O2)=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)O)C=C1.CC1=CC=CC=C1", "output": "CC(C)(C)[Si](OC1=CC=CC(CC2CCOC2C2=NC(C3=CC=CC=C3)=C(C3=CC=CC=C3)O2)=C1)(C1=CC=CC=C1)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]2[N:8]=[C:9]([CH:18]([OH:48])[CH:19]([CH2:45][CH2:46]O)[CH2:20][C:21]3[CH:22]=[C:23]([O:27][Si:28]([C:41]([CH3:44])([CH3:43])[CH3:42])([C:35]4[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=4)[C:29]4[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=4)[CH:24]=[CH:25][CH:26]=3)[O:10][C:11]=2[C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C1(C)C=CC(S(O)(=O)=O)=CC=1>C1(C)C=CC=CC=1>[C:1]1([C:7]2[N:8]=[C:9]([CH:18]3[CH:19]([CH2:20][C:21]4[CH:26]=[CH:25][CH:24]=[C:23]([O:27][Si:28]([C:41]([CH3:44])([CH3:43])[CH3:42])([C:35]5[CH:36]=[CH:37][CH:38]=[CH:39][CH:40]=5)[C:29]5[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=5)[CH:22]=4)[CH2:45][CH2:46][O:48]3)[O:10][C:11]=2[C:12]2[CH:13]=[CH:14][CH:15]=[CH:16][CH:17]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1"]}
{"input": "CC(C)=O.N/C(=N\\O)C1=CC=C(NC(=O)N2CC3=CC=CC=C3C2)C=C1.O=C(Cl)CCl.O=C([O-])[O-].[K+]", "output": "O=C(NC1=CC=C(C2=NOC(CCl)=N2)C=C1)N1CC2=CC=CC=C2C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1]/[N:2]=[C:3](/[C:5]1[CH:10]=[CH:9][C:8]([NH:11][C:12]([N:14]2[CH2:22][C:21]3[C:16](=[CH:17][CH:18]=[CH:19][CH:20]=3)[CH2:15]2)=[O:13])=[CH:7][CH:6]=1)\\[NH2:4].C(=O)([O-])[O-].[K+].[K+].[Cl:29][CH2:30][C:31](Cl)=O>CC(C)=O>[Cl:29][CH2:30][C:31]1[O:1][N:2]=[C:3]([C:5]2[CH:10]=[CH:9][C:8]([NH:11][C:12]([N:14]3[CH2:15][C:16]4[C:21](=[CH:20][CH:19]=[CH:18][CH:17]=4)[CH2:22]3)=[O:13])=[CH:7][CH:6]=2)[N:4]=1"]}
{"input": "CN1CC(CCCl)OC2=C(C=CC3=CN=CC=C23)C1=S.CNC", "output": "CN(C)CCC1CN(C)C(=S)C2=CC=C3C=NC=CC3=C2O1.Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][CH2:2][CH2:3][CH:4]1[CH2:18][N:17]([CH3:19])[C:16](=[S:20])[C:15]2[C:6](=[C:7]3[C:12](=[CH:13][CH:14]=2)[CH:11]=[N:10][CH:9]=[CH:8]3)[O:5]1.[CH3:21][NH:22][CH3:23]>>[ClH:1].[CH3:21][N:22]([CH3:23])[CH2:2][CH2:3][CH:4]1[CH2:18][N:17]([CH3:19])[C:16](=[S:20])[C:15]2[C:6](=[C:7]3[C:12](=[CH:13][CH:14]=2)[CH:11]=[N:10][CH:9]=[CH:8]3)[O:5]1"]}
{"input": "CC1(C)OC(=O)C(C(C2=CC=CC(O)=C2)C2CC2)C(=O)O1.CN(C)C=O.O.[Cl-].[Na+]", "output": "O=C(O)CC(C1=CC=CC(O)=C1)C1CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([CH:4]([C:15]2[CH:20]=[CH:19][CH:18]=[C:17]([OH:21])[CH:16]=2)[CH:5]2C(=O)OC(C)(C)[O:7][C:6]2=[O:14])[CH2:3][CH2:2]1.O.[Cl-].[Na+]>CN(C=O)C>[CH:1]1([CH:4]([C:15]2[CH:20]=[CH:19][CH:18]=[C:17]([OH:21])[CH:16]=2)[CH2:5][C:6]([OH:14])=[O:7])[CH2:3][CH2:2]1"]}
{"input": "CC(C)=O.CCBr.CCOC(=O)C1=C(C(=O)OCC)C(O)=C2C=CC=CC2=C1O.O=C([O-])[O-].[K+]", "output": "CCOC(=O)C1=C(C(=O)OCC)C(OCC)=C2C=CC=CC2=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][CH3:3].[OH:4][C:5]1[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[C:8]([OH:15])=[C:7]([C:16]([O:18][CH2:19][CH3:20])=[O:17])[C:6]=1[C:21]([O:23][CH2:24][CH3:25])=[O:22].C(=O)([O-])[O-].[K+].[K+]>CC(C)=O>[CH2:2]([O:4][C:5]1[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[C:8]([OH:15])=[C:7]([C:16]([O:18][CH2:19][CH3:20])=[O:17])[C:6]=1[C:21]([O:23][CH2:24][CH3:25])=[O:22])[CH3:3]"]}
{"input": "COC1=CC(NC2=NC=C(C(C)NC(=O)C3=CC=CC(C(F)(F)F)=C3)N=N2)=CC(OC)=C1OC.ClCCCl.O=P(Cl)(Cl)Cl", "output": "COC1=CC(NC2=NN3C(C4=CC=CC(C(F)(F)F)=C4)=NC(C)=C3C=N2)=CC(OC)=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:34])([F:33])[C:3]1[CH:4]=[C:5]([CH:30]=[CH:31][CH:32]=1)[C:6]([NH:8][CH:9]([C:11]1[N:16]=[N:15][C:14]([NH:17][C:18]2[CH:23]=[C:22]([O:24][CH3:25])[C:21]([O:26][CH3:27])=[C:20]([O:28][CH3:29])[CH:19]=2)=[N:13][CH:12]=1)[CH3:10])=O.P(Cl)(Cl)(Cl)=O>ClCCCl>[CH3:10][C:9]1[N:8]=[C:6]([C:5]2[CH:30]=[CH:31][CH:32]=[C:3]([C:2]([F:34])([F:33])[F:1])[CH:4]=2)[N:16]2[C:11]=1[CH:12]=[N:13][C:14]([NH:17][C:18]1[CH:23]=[C:22]([O:24][CH3:25])[C:21]([O:26][CH3:27])=[C:20]([O:28][CH3:29])[CH:19]=1)=[N:15]2"]}
{"input": "C1CC2(CCN1)OCCO2.O=S(=O)(NCCO)C1=CC=C(F)C=C1", "output": "O=S(=O)(NCCO)C1=CC=C(N2CCC3(CC2)OCCO3)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[C:5]2([CH2:10][CH2:9][NH:8][CH2:7][CH2:6]2)[O:4][CH2:3][CH2:2]1.F[C:12]1[CH:17]=[CH:16][C:15]([S:18]([NH:21][CH2:22][CH2:23][OH:24])(=[O:20])=[O:19])=[CH:14][CH:13]=1>>[O:1]1[C:5]2([CH2:10][CH2:9][N:8]([C:12]3[CH:17]=[CH:16][C:15]([S:18]([NH:21][CH2:22][CH2:23][OH:24])(=[O:20])=[O:19])=[CH:14][CH:13]=3)[CH2:7][CH2:6]2)[O:4][CH2:3][CH2:2]1"]}
{"input": "CC(C)(C)OC(=O)N1CCC2=C(C1)C1=CC(Br)=CC(Cl)=C1O2.O=S([O-])C1=CC=C(Cl)C=C1.[Na+]", "output": "CC(C)(C)OC(=O)N1CCC2=C(C1)C1=CC(S(=O)(=O)C3=CC=C(Cl)C=C3)=CC(Cl)=C1O2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([O-:10])=[O:9])=[CH:4][CH:3]=1.[Na+].[Cl:12][C:13]1[C:18]2[O:19][C:20]3[CH2:25][CH2:24][N:23]([C:26]([O:28][C:29]([CH3:32])([CH3:31])[CH3:30])=[O:27])[CH2:22][C:21]=3[C:17]=2[CH:16]=[C:15](Br)[CH:14]=1>>[Cl:12][C:13]1[C:18]2[O:19][C:20]3[CH2:25][CH2:24][N:23]([C:26]([O:28][C:29]([CH3:32])([CH3:31])[CH3:30])=[O:27])[CH2:22][C:21]=3[C:17]=2[CH:16]=[C:15]([S:8]([C:5]2[CH:6]=[CH:7][C:2]([Cl:1])=[CH:3][CH:4]=2)(=[O:10])=[O:9])[CH:14]=1"]}
{"input": "CC(C)C1=CC(OC2=C(Br)C=C(CBr)C=C2Br)=CC=C1O.CC1=CC=CC=C1.CCOP(OCC)OCC", "output": "CCOP(=O)(CC1=CC(Br)=C(OC2=CC=C(O)C(C(C)C)=C2)C(Br)=C1)OCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8]([Br:21])[C:9]=1[O:10][C:11]1[CH:16]=[CH:15][C:14]([OH:17])=[C:13]([CH:18]([CH3:20])[CH3:19])[CH:12]=1)[CH2:5]Br.[P:22]([O:29]CC)([O:26][CH2:27][CH3:28])[O:23][CH2:24][CH3:25]>C1(C)C=CC=CC=1>[Br:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8]([Br:21])[C:9]=1[O:10][C:11]1[CH:16]=[CH:15][C:14]([OH:17])=[C:13]([CH:18]([CH3:20])[CH3:19])[CH:12]=1)[CH2:5][P:22](=[O:29])([O:26][CH2:27][CH3:28])[O:23][CH2:24][CH3:25]"]}
{"input": "CCN(CC)CC.CN(C)C1CCN(C2=NC(N3CCOCC3)=C3N=CN=C(N(CCCN)CC4=CC=CC=C4)C3=N2)CC1.ClCCl.O=C(Cl)C1=CC=CC=C1", "output": "CN(C)C1CCN(C2=NC(N3CCOCC3)=C3N=CN=C(N(CCCNC(=O)C4=CC=CC=C4)CC4=CC=CC=C4)C3=N2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]([CH:4]1[CH2:9][CH2:8][N:7]([C:10]2[N:11]=[C:12]([N:32]3[CH2:37][CH2:36][O:35][CH2:34][CH2:33]3)[C:13]3[N:19]=[CH:18][N:17]=[C:16]([N:20]([CH2:25][C:26]4[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=4)[CH2:21][CH2:22][CH2:23][NH2:24])[C:14]=3[N:15]=2)[CH2:6][CH2:5]1)[CH3:3].[C:38](Cl)(=[O:45])[C:39]1[CH:44]=[CH:43][CH:42]=[CH:41][CH:40]=1.C(N(CC)CC)C>C(Cl)Cl>[CH3:1][N:2]([CH:4]1[CH2:5][CH2:6][N:7]([C:10]2[N:11]=[C:12]([N:32]3[CH2:33][CH2:34][O:35][CH2:36][CH2:37]3)[C:13]3[N:19]=[CH:18][N:17]=[C:16]([N:20]([CH2:25][C:26]4[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=4)[CH2:21][CH2:22][CH2:23][NH:24][C:38](=[O:45])[C:39]4[CH:44]=[CH:43][CH:42]=[CH:41][CH:40]=4)[C:14]=3[N:15]=2)[CH2:8][CH2:9]1)[CH3:3]"]}
{"input": "NC1=CC=CN=C1.O=C(O)C1=CC=C([N+](=O)[O-])C=C1", "output": "O=C(NC1=CC=CN=C1)C1=CC=C([N+](=O)[O-])C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:3]=[N:4][CH:5]=[CH:6][CH:7]=1.[N+:8]([C:11]1[CH:19]=[CH:18][C:14]([C:15](O)=[O:16])=[CH:13][CH:12]=1)([O-:10])=[O:9]>>[N+:8]([C:11]1[CH:12]=[CH:13][C:14]([C:15]([NH:1][C:2]2[CH:3]=[N:4][CH:5]=[CH:6][CH:7]=2)=[O:16])=[CH:18][CH:19]=1)([O-:10])=[O:9]"]}
{"input": "CC1=CC=CC=C1C1=CC=NC=C1NCC#N.O=C(O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1", "output": "CC1=CC=CC=C1C1=CC=NC=C1N(CC#N)C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH3:17])[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[C:7]1[CH:12]=[CH:11][N:10]=[CH:9][C:8]=1[NH:13][CH2:14][C:15]#[N:16].[F:18][C:19]([F:34])([F:33])[C:20]1[CH:21]=[C:22]([CH:26]=[C:27]([C:29]([F:32])([F:31])[F:30])[CH:28]=1)[C:23](O)=[O:24]>>[C:15]([CH2:14][N:13]([C:8]1[CH:9]=[N:10][CH:11]=[CH:12][C:7]=1[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][C:1]=1[CH3:17])[C:23](=[O:24])[C:22]1[CH:26]=[C:27]([C:29]([F:30])([F:31])[F:32])[CH:28]=[C:20]([C:19]([F:18])([F:33])[F:34])[CH:21]=1)#[N:16]"]}
{"input": "CC(=O)N(C)C.CC1=CC(OCC2=CC=C(F)C=C2F)=C(Br)C(=O)N1CC1=CC=CC(CN)=C1.CCN=C=NCCCN(C)C.CN1CCOCC1.Cl.O.ON1N=NC2=CC=CC=C21", "output": "CC1=CC(OCC2=CC=C(F)C=C2F)=C(Br)C(=O)N1CC1=CC=CC(CNC(=O)C(C)(C)O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][CH2:2][C:3]1[CH:4]=[C:5]([CH:26]=[CH:27][CH:28]=1)[CH2:6][N:7]1[C:12]([CH3:13])=[CH:11][C:10]([O:14][CH2:15][C:16]2[CH:21]=[CH:20][C:19]([F:22])=[CH:18][C:17]=2[F:23])=[C:9]([Br:24])[C:8]1=[O:25].ON1C2C=C[CH:37]=[CH:38][C:33]=2N=N1.Cl.CN(C)CCCN=C=NCC.CN1C[CH2:56][O:55]CC1.CN(C)C(=[O:62])C>O>[Br:24][C:9]1[C:8](=[O:25])[N:7]([CH2:6][C:5]2[CH:4]=[C:3]([CH:28]=[CH:27][CH:26]=2)[CH2:2][NH:1][C:56](=[O:55])[C:38]([OH:62])([CH3:37])[CH3:33])[C:12]([CH3:13])=[CH:11][C:10]=1[O:14][CH2:15][C:16]1[CH:21]=[CH:20][C:19]([F:22])=[CH:18][C:17]=1[F:23]"]}
{"input": "C1=CC=NC=C1.CCOC(=O)C1=CC=C(N)C=C1.ClCCl.O.O=C=NCCCCl", "output": "CCOC(=O)C1=CC=C(NC(=O)NCCCCl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:12]=[CH:11][C:5]([C:6]([O:8][CH2:9][CH3:10])=[O:7])=[CH:4][CH:3]=1.N1C=CC=CC=1.[Cl:19][CH2:20][CH2:21][CH2:22][N:23]=[C:24]=[O:25].O>ClCCl>[Cl:19][CH2:20][CH2:21][CH2:22][NH:23][C:24](=[O:25])[NH:1][C:2]1[CH:3]=[CH:4][C:5]([C:6]([O:8][CH2:9][CH3:10])=[O:7])=[CH:11][CH:12]=1"]}
{"input": "C1=NNC=N1.CC1(C(O)(CCl)CC2=CC=CC=C2Cl)CCCC1.CN(C)C=O.O=C([O-])[O-].[K+]", "output": "CC1(C(O)(CC2=CC=CC=C2Cl)CN2C=NC=N2)CCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH:5]=[N:4][CH:3]=[N:2]1.C(=O)([O-])[O-].[K+].[K+].Cl[CH2:13][C:14]([C:24]1([CH3:29])[CH2:28][CH2:27][CH2:26][CH2:25]1)([OH:23])[CH2:15][C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=1[Cl:22]>CN(C)C=O>[Cl:22][C:17]1[CH:18]=[CH:19][CH:20]=[CH:21][C:16]=1[CH2:15][C:14]([C:24]1([CH3:29])[CH2:28][CH2:27][CH2:26][CH2:25]1)([OH:23])[CH2:13][N:1]1[CH:5]=[N:4][CH:3]=[N:2]1"]}
{"input": "CC(=O)CC1=CC=CC=C1.CC(=O)C[N+](=O)[O-].CC(=O)[O-].CCO.O=CC1=CC=CC=C1Cl.[NH4+]", "output": "CC1=C(C2=CC=CC=C2)C(C2=CC=CC=C2Cl)C([N+](=O)[O-])=C(C)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:9]=[CH:8][CH:7]=[CH:6][C:3]=1[CH:4]=O.[N+:10]([CH2:13][C:14](=O)[CH3:15])([O-:12])=[O:11].[C:17]1([CH2:23][C:24](=O)[CH3:25])[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1.C([O-])(=O)C.[NH4+:31]>C(O)C>[Cl:1][C:2]1[CH:9]=[CH:8][CH:7]=[CH:6][C:3]=1[CH:4]1[C:23]([C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)=[C:24]([CH3:25])[NH:31][C:14]([CH3:15])=[C:13]1[N+:10]([O-:12])=[O:11]"]}
{"input": "CC1=CN=C(CN)C=N1.CO.ClC1=NN2C(Br)=CN=C2C=C1.ClCCl.[NH4+].[OH-]", "output": "CC1=CN=C(CNC2=NN3C(Br)=CN=C3C=C2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[N:6]2[N:7]=[C:8](Cl)[CH:9]=[CH:10][C:5]2=[N:4][CH:3]=1.[CH3:12][C:13]1[N:14]=[CH:15][C:16]([CH2:19][NH2:20])=[N:17][CH:18]=1.C(Cl)Cl.CO.[NH4+].[OH-]>>[Br:1][C:2]1[N:6]2[N:7]=[C:8]([NH:20][CH2:19][C:16]3[CH:15]=[N:14][C:13]([CH3:12])=[CH:18][N:17]=3)[CH:9]=[CH:10][C:5]2=[N:4][CH:3]=1"]}
{"input": "CN1CCCC1CCN.CS(=O)(=O)C1=NC=CC(OC2=CC=C(NC(=O)C3=CC(F)=CC(N4CCOCC4)=C3)C3=CC=CC=C23)=N1", "output": "CN1CCCC1CCNC1=NC=CC(OC2=CC=C(NC(=O)C3=CC(F)=CC(N4CCOCC4)=C3)C3=CC=CC=C23)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([CH:29]=[C:30]([N:32]2[CH2:37][CH2:36][O:35][CH2:34][CH2:33]2)[CH:31]=1)[C:5]([NH:7][C:8]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[C:11]([O:18][C:19]2[CH:24]=[CH:23][N:22]=[C:21](S(C)(=O)=O)[N:20]=2)=[CH:10][CH:9]=1)=[O:6].[CH3:38][N:39]1[CH2:43][CH2:42][CH2:41][CH:40]1[CH2:44][CH2:45][NH2:46]>>[F:1][C:2]1[CH:3]=[C:4]([CH:29]=[C:30]([N:32]2[CH2:37][CH2:36][O:35][CH2:34][CH2:33]2)[CH:31]=1)[C:5]([NH:7][C:8]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[C:11]([O:18][C:19]2[CH:24]=[CH:23][N:22]=[C:21]([NH:46][CH2:45][CH2:44][CH:40]3[CH2:41][CH2:42][CH2:43][N:39]3[CH3:38])[N:20]=2)=[CH:10][CH:9]=1)=[O:6]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=C3C=CC=CC3=C2C2=C3C=CC=CC3=CC=C2P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(C)(C)[O-].CC1=CC=CC=C1.FC(F)(F)OC1=CC=C(Br)N=C1.N[C@H]1CC(F)(F)C[C@@H]1NC(=O)C1=CC=CC=C1N1N=CC=N1.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.[Na+].[Pd]", "output": "O=C(N[C@H]1CC(F)(F)C[C@@H]1NC1=CC=C(OC(F)(F)F)C=N1)C1=CC=CC=C1N1N=CC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C@H:2]1[CH2:6][C:5]([F:8])([F:7])[CH2:4][C@@H:3]1[NH:9][C:10](=[O:22])[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=1[N:17]1[N:21]=[CH:20][CH:19]=[N:18]1.Br[C:24]1[CH:29]=[CH:28][C:27]([O:30][C:31]([F:34])([F:33])[F:32])=[CH:26][N:25]=1.C1C=CC(P(C2C(C3C(P(C4C=CC=CC=4)C4C=CC=CC=4)=CC=C4C=3C=CC=C4)=C3C(C=CC=C3)=CC=2)C2C=CC=CC=2)=CC=1.CC(C)([O-])C.[Na+]>C1(C)C=CC=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd]>[F:7][C:5]1([F:8])[CH2:4][C@H:3]([NH:9][C:10](=[O:22])[C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=2[N:17]2[N:18]=[CH:19][CH:20]=[N:21]2)[C@@H:2]([NH:1][C:24]2[CH:29]=[CH:28][C:27]([O:30][C:31]([F:32])([F:34])[F:33])=[CH:26][N:25]=2)[CH2:6]1"]}
{"input": "C1COCCO1.COC1=CC=C2CC(N(C)S(=O)(=O)C3=CC=C(C)C=C3)C(C)(C)C(=CCOC3CCCCO3)C2=C1.[Pd]", "output": "COC1=CC=C2CC(N(C)S(=O)(=O)C3=CC=C(C)C=C3)C(C)(C)C(CCOC3CCCCO3)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:35])[CH:11]([N:12]([CH3:23])[S:13]([C:16]2[CH:21]=[CH:20][C:19]([CH3:22])=[CH:18][CH:17]=2)(=[O:15])=[O:14])[CH2:10][C:9]2[C:4](=[CH:5][C:6]([O:24][CH3:25])=[CH:7][CH:8]=2)[C:3]1=[CH:26][CH2:27][O:28][CH:29]1[CH2:34][CH2:33][CH2:32][CH2:31][O:30]1>O1CCOCC1.[Pd]>[CH3:1][C:2]1([CH3:35])[CH:11]([N:12]([CH3:23])[S:13]([C:16]2[CH:21]=[CH:20][C:19]([CH3:22])=[CH:18][CH:17]=2)(=[O:15])=[O:14])[CH2:10][C:9]2[C:4](=[CH:5][C:6]([O:24][CH3:25])=[CH:7][CH:8]=2)[CH:3]1[CH2:26][CH2:27][O:28][CH:29]1[CH2:34][CH2:33][CH2:32][CH2:31][O:30]1"]}
{"input": "CC(=O)O.CC(=O)OO.CC1=CC(CS(=O)C2=CC=CC=[N+]2[O-])=CC=C1[N+](=O)[O-]", "output": "CC1=CC(CS(=O)(=O)C2=CC=CC=[N+]2[O-])=CC=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:3]=[C:4]([CH2:11][S:12]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][N+:15]=2[O-:20])=[O:13])[CH:5]=[CH:6][C:7]=1[N+:8]([O-:10])=[O:9].C(OO)(=[O:23])C>C(O)(=O)C>[CH3:1][C:2]1[CH:3]=[C:4]([CH2:11][S:12]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][N+:15]=2[O-:20])(=[O:23])=[O:13])[CH:5]=[CH:6][C:7]=1[N+:8]([O-:10])=[O:9]"]}
{"input": "BrCCCCBr.CC1=CC=CC=C1.O.OCC1CC1.[H-].[Na+]", "output": "BrCCCCOCC1CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[OH:3][CH2:4][CH:5]1[CH2:7][CH2:6]1.[Br:8][CH2:9][CH2:10][CH2:11][CH2:12]Br.O>C1(C)C=CC=CC=1>[Br:8][CH2:9][CH2:10][CH2:11][CH2:12][O:3][CH2:4][CH:5]1[CH2:7][CH2:6]1"]}
{"input": "C1COCCO1.CC(C)(C)[SiH2]OC(C)(C)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1.CCN(C(C)C)C(C)C.O=S1CCC2=NC(N3CCN(C4=CC=C(Cl)C=C4)CC3)=NC(Cl)=C21", "output": "O=S1CCC2=NC(N3CCN(C4=CC=C(Cl)C=C4)CC3)=NC(N[C@@H](CO)CC3=CC=C(O)C=C3)=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:3]2[S:23](=[O:24])[CH2:22][CH2:21][C:4]=2[N:5]=[C:6]([N:8]2[CH2:13][CH2:12][N:11]([C:14]3[CH:19]=[CH:18][C:17]([Cl:20])=[CH:16][CH:15]=3)[CH2:10][CH2:9]2)[N:7]=1.C([SiH2][O:30][C:31](C)(C)[C@H:32]([NH2:48])[CH2:33][C:34]1[CH:39]=[CH:38][C:37]([O:40][Si](C(C)(C)C)(C)C)=[CH:36][CH:35]=1)(C)(C)C.C(N(C(C)C)CC)(C)C>O1CCOCC1>[Cl:20][C:17]1[CH:18]=[CH:19][C:14]([N:11]2[CH2:12][CH2:13][N:8]([C:6]3[N:7]=[C:2]([NH:48][C@@H:32]([CH2:31][OH:30])[CH2:33][C:34]4[CH:39]=[CH:38][C:37]([OH:40])=[CH:36][CH:35]=4)[C:3]4[S:23](=[O:24])[CH2:22][CH2:21][C:4]=4[N:5]=3)[CH2:9][CH2:10]2)=[CH:15][CH:16]=1"]}
{"input": "C1CCOC1.CCCCCC.CCCCCCCC/C=C\\CCCCCCCCNC(=O)OC(CCC)COC/C=C(\\C)CC(C=C(C)C)O[Si](C)(C)C(C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.O.[F-]", "output": "CCCCCCCC/C=C\\CCCCCCCCNC(=O)OC(CCCO)COC/C=C(\\C)CCC=C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F-].C([N+](CCCC)(CCCC)CCCC)CCC.CC([Si](C)(C)O[CH:25]([CH:59]=[C:60]([CH3:62])[CH3:61])[CH2:26]/[C:27](/[CH3:58])=[CH:28]/[CH2:29][O:30][CH2:31][CH:32]([O:36][C:37](=[O:57])[NH:38][CH2:39][CH2:40][CH2:41][CH2:42][CH2:43][CH2:44][CH2:45][CH2:46]/[CH:47]=[CH:48]\\[CH2:49][CH2:50][CH2:51][CH2:52][CH2:53][CH2:54][CH2:55][CH3:56])[CH2:33][CH2:34][CH3:35])(C)C.O.C(OCC)(=[O:68])C.CCCCCC>O1CCCC1>[CH3:58]/[C:27](/[CH2:26][CH2:25][CH:59]=[C:60]([CH3:62])[CH3:61])=[CH:28]\\[CH2:29][O:30][CH2:31][CH:32]([O:36][C:37](=[O:57])[NH:38][CH2:39][CH2:40][CH2:41][CH2:42][CH2:43][CH2:44][CH2:45][CH2:46]/[CH:47]=[CH:48]\\[CH2:49][CH2:50][CH2:51][CH2:52][CH2:53][CH2:54][CH2:55][CH3:56])[CH2:33][CH2:34][CH2:35][OH:68]"]}
{"input": "CC1=C(C(=O)O)C(C)=C(/C=C2\\C(=O)NC3=CC=C(S(=O)(=O)CC4=C(Cl)C=CC=C4Cl)C=C23)N1.CN(C)C=O.ClCCCl.ON1N=NC2=CC=CC=C21.O[C@H]1CN[C@H](CNC2CC2)C1", "output": "CC1=C(C(=O)N2C[C@H](O)C[C@H]2CNC2CC2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(S(=O)(=O)CC4=C(Cl)C=CC=C4Cl)C=C23)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Cl:8])[C:3]=1[CH2:9][S:10]([C:13]1[CH:14]=[C:15]2[C:19](=[CH:20][CH:21]=1)[NH:18][C:17](=[O:22])/[C:16]/2=[CH:23]\\[C:24]1[NH:28][C:27]([CH3:29])=[C:26]([C:30]([OH:32])=O)[C:25]=1[CH3:33])(=[O:12])=[O:11].C1C=CC2N(O)N=NC=2C=1.C(Cl)CCl.[CH:48]1([NH:51][CH2:52][C@H:53]2[NH:57][CH2:56][C@H:55]([OH:58])[CH2:54]2)[CH2:50][CH2:49]1>CN(C=O)C>[CH:48]1([NH:51][CH2:52][C@@H:53]2[CH2:54][C@@H:55]([OH:58])[CH2:56][N:57]2[C:30]([C:26]2[C:25]([CH3:33])=[C:24](/[CH:23]=[C:16]3\\[C:17](=[O:22])[NH:18][C:19]4[C:15]\\3=[CH:14][C:13]([S:10]([CH2:9][C:3]3[C:4]([Cl:8])=[CH:5][CH:6]=[CH:7][C:2]=3[Cl:1])(=[O:11])=[O:12])=[CH:21][CH:20]=4)[NH:28][C:27]=2[CH3:29])=[O:32])[CH2:50][CH2:49]1"]}
{"input": "COC1=CC=C(OC2=C(C)C=C([N+](=O)[O-])C3=C2CCC3)C=C1C=O.COC1=CC=CC(C[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=C1.[Br-]", "output": "COC1=CC=CC(C=CC2=CC(OC3=C(C)C=C([N+](=O)[O-])C4=C3CCC4)=CC=C2OC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:10]=[CH:9][C:8]([O:11][C:12]2[C:20]([CH3:21])=[CH:19][C:18]([N+:22]([O-:24])=[O:23])=[C:17]3[C:13]=2[CH2:14][CH2:15][CH2:16]3)=[CH:7][C:4]=1[CH:5]=O.[Br-].[CH3:26][O:27][C:28]1[CH:29]=[C:30]([CH:51]=[CH:52][CH:53]=1)[CH2:31][P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>>[CH3:1][O:2][C:3]1[CH:10]=[CH:9][C:8]([O:11][C:12]2[C:20]([CH3:21])=[CH:19][C:18]([N+:22]([O-:24])=[O:23])=[C:17]3[C:13]=2[CH2:14][CH2:15][CH2:16]3)=[CH:7][C:4]=1[CH:5]=[CH:31][C:30]1[CH:51]=[CH:52][CH:53]=[C:28]([O:27][CH3:26])[CH:29]=1"]}
{"input": "CC1=NN(C)C(N)=C1.CCO.CCOC(=O)C1=CN=C(SC)N=C1Cl", "output": "CCOC(=O)C1=CN=C(SC)N=C1NC1=CC(C)=NN1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]([C:6]1[C:7](Cl)=[N:8][C:9]([S:12][CH3:13])=[N:10][CH:11]=1)=[O:5])[CH3:2].[NH2:15][C:16]1[N:20]([CH3:21])[N:19]=[C:18]([CH3:22])[CH:17]=1>C(O)C>[CH2:1]([O:3][C:4]([C:6]1[C:7]([NH:15][C:16]2[N:20]([CH3:21])[N:19]=[C:18]([CH3:22])[CH:17]=2)=[N:8][C:9]([S:12][CH3:13])=[N:10][CH:11]=1)=[O:5])[CH3:2]"]}
{"input": "CN1C(=O)C=CNC1=O.CS(C)=O.O=C(NCC1=CN(C2=CC=C(I)C=C2)C=N1)C1=CC=C(Cl)S1.O=C([O-])[O-].OC1=CC=CC2=CC=CN=C12.[Cu]I.[K+]", "output": "CN1C(=O)C=CN(C2=CC=C(N3C=NC(CNC(=O)C4=CC=C(Cl)S4)=C3)C=C2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[S:6][C:5]([C:7]([NH:9][CH2:10][C:11]2[N:12]=[CH:13][N:14]([C:16]3[CH:21]=[CH:20][C:19](I)=[CH:18][CH:17]=3)[CH:15]=2)=[O:8])=[CH:4][CH:3]=1.[CH3:23][N:24]1[C:29](=[O:30])[CH:28]=[CH:27][NH:26][C:25]1=[O:31].OC1C=CC=C2C=1N=CC=C2.C([O-])([O-])=O.[K+].[K+]>CS(C)=O.[Cu]I>[Cl:1][C:2]1[S:6][C:5]([C:7]([NH:9][CH2:10][C:11]2[N:12]=[CH:13][N:14]([C:16]3[CH:21]=[CH:20][C:19]([N:26]4[CH:27]=[CH:28][C:29](=[O:30])[N:24]([CH3:23])[C:25]4=[O:31])=[CH:18][CH:17]=3)[CH:15]=2)=[O:8])=[CH:4][CH:3]=1"]}
{"input": "C1COCCO1.CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1C#N)C(=O)F.COC(=O)C1=CSC(N)=N1", "output": "COC(=O)C1=CSC(NC(=O)[C@H](CC2=CC=CC=C2C#N)NC(=O)OC(C)(C)C)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:21])[NH:7][C@H:8]([C:18](F)=[O:19])[CH2:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=1[C:16]#[N:17])([CH3:4])([CH3:3])[CH3:2].[CH3:22][O:23][C:24]([C:26]1[N:27]=[C:28]([NH2:31])[S:29][CH:30]=1)=[O:25]>O1CCOCC1>[CH3:22][O:23][C:24]([C:26]1[N:27]=[C:28]([NH:31][C:18](=[O:19])[C@@H:8]([NH:7][C:6]([O:5][C:1]([CH3:4])([CH3:3])[CH3:2])=[O:21])[CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=2[C:16]#[N:17])[S:29][CH:30]=1)=[O:25]"]}
{"input": "C1CCOC1.CC(C(=O)NC1(C2=CC=CC=C2)CCC(=O)CC1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O.[Br-].[Li]CCCC", "output": "C=C1CCC(NC(=O)C(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)(C2=CC=CC=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([Li])CCC.[CH3:6][CH:7]([C:24]1[CH:29]=[C:28]([C:30]([F:33])([F:32])[F:31])[CH:27]=[C:26]([C:34]([F:37])([F:36])[F:35])[CH:25]=1)[C:8]([NH:10][C:11]1([C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)[CH2:16][CH2:15][C:14](=O)[CH2:13][CH2:12]1)=[O:9].O>[Br-].C[P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.O1CCCC1>[CH3:6][CH:7]([C:24]1[CH:29]=[C:28]([C:30]([F:33])([F:32])[F:31])[CH:27]=[C:26]([C:34]([F:36])([F:35])[F:37])[CH:25]=1)[C:8]([NH:10][C:11]1([C:18]2[CH:19]=[CH:20][CH:21]=[CH:22][CH:23]=2)[CH2:12][CH2:13][C:14](=[CH2:1])[CH2:15][CH2:16]1)=[O:9]"]}
{"input": "CCNCC(O)(CNC1=CC=CC2=C1C=NN2C1=CC=C(F)C=C1)C(F)(F)F.O=C(O)C1=CC=CS1", "output": "CCN(CC(O)(CNC1=CC=CC2=C1C=NN2C1=CC=C(F)C=C1)C(F)(F)F)C(=O)C1=CC=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[S:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6]([OH:8])=O.[CH2:9]([NH:11][CH2:12][C:13]([CH2:19][NH:20][C:21]1[CH:29]=[CH:28][CH:27]=[C:26]2[C:22]=1[CH:23]=[N:24][N:25]2[C:30]1[CH:35]=[CH:34][C:33]([F:36])=[CH:32][CH:31]=1)([OH:18])[C:14]([F:17])([F:16])[F:15])[CH3:10]>>[CH2:9]([N:11]([CH2:12][C:13]([CH2:19][NH:20][C:21]1[CH:29]=[CH:28][CH:27]=[C:26]2[C:22]=1[CH:23]=[N:24][N:25]2[C:30]1[CH:31]=[CH:32][C:33]([F:36])=[CH:34][CH:35]=1)([OH:18])[C:14]([F:16])([F:17])[F:15])[C:6]([C:2]1[S:1][CH:5]=[CH:4][CH:3]=1)=[O:8])[CH3:10]"]}
{"input": "C1=CN=C(N2CCNCC2)C(N2CCCC2)=C1.CCN=C=NCCCN(C)C.O=C(O)C1=CC2=CC=CC=C2N1", "output": "O=C(C1=CC2=CC=CC=C2N1)N1CCN(C2=NC=CC=C2N2CCCC2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[CH:3]=[C:2]1[C:10]([OH:12])=O.[N:13]1([C:18]2[C:19]([N:24]3[CH2:29][CH2:28][NH:27][CH2:26][CH2:25]3)=[N:20][CH:21]=[CH:22][CH:23]=2)[CH2:17][CH2:16][CH2:15][CH2:14]1.C(N=C=NCCCN(C)C)C>>[CH2:15]1[CH2:14][N:13]([C:18]2[CH:23]=[CH:22][CH:21]=[N:20][C:19]=2[N:24]2[CH2:25][CH2:26][N:27]([C:10]([C:2]3[NH:1][C:9]4[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=4)[CH:3]=3)=[O:12])[CH2:28][CH2:29]2)[CH2:17][CH2:16]1"]}
{"input": "BrCCCBr.C1CCOC1.CC(C)NC(C)C.CCOC(=O)C(C)C.[Cl-].[NH4+]", "output": "CCOC(=O)C(C)(C)CCCBr", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(NC(C)C)(C)C.[C:8]([O:13][CH2:14][CH3:15])(=[O:12])[CH:9]([CH3:11])[CH3:10].[Br:16][CH2:17][CH2:18][CH2:19]Br.[Cl-].[NH4+]>O1CCCC1>[Br:16][CH2:17][CH2:18][CH2:19][C:9]([CH3:11])([CH3:10])[C:8]([O:13][CH2:14][CH3:15])=[O:12]"]}
{"input": "CCCCCOC1=C(OC)C=CC(C(=O)NCCC2=CC=NC=C2)=C1CCO.CCN(CC)CC.CS(C)=O.Cl.[Na+].[OH-]", "output": "CCCCCOC1=CC=CC2=C1C=C(OC)N(CCC1=CC=NC=C1)C2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH2:2][CH2:3][C:4]1[C:20]([O:21][CH2:22][CH2:23][CH2:24][CH2:25][CH3:26])=[C:19](OC)[CH:18]=[CH:17][C:5]=1[C:6]([NH:8][CH2:9][CH2:10][C:11]1[CH:16]=[CH:15][N:14]=[CH:13][CH:12]=1)=[O:7].[CH2:29](N(CC)CC)C.Cl.[OH-].[Na+]>CS(C)=O>[N:14]1[CH:13]=[CH:12][C:11]([CH2:10][CH2:9][N:8]2[C:2]([O:1][CH3:29])=[CH:3][C:4]3[C:5](=[CH:17][CH:18]=[CH:19][C:20]=3[O:21][CH2:22][CH2:23][CH2:24][CH2:25][CH3:26])[C:6]2=[O:7])=[CH:16][CH:15]=1"]}
{"input": "CCN(C(C)C)C(C)C.CS(C)=O.FC(F)(F)C1=CC=CN=C1Cl.O.O=C1CNCCN1", "output": "O=C1CN(C2=NC=CC=C2C(F)(F)F)CCN1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH2:6][CH2:5][NH:4][CH2:3][C:2]1=[O:7].Cl[C:9]1[C:14]([C:15]([F:18])([F:17])[F:16])=[CH:13][CH:12]=[CH:11][N:10]=1.C(N(C(C)C)CC)(C)C>CS(C)=O.O>[F:16][C:15]([F:18])([F:17])[C:14]1[C:9]([N:4]2[CH2:5][CH2:6][NH:1][C:2](=[O:7])[CH2:3]2)=[N:10][CH:11]=[CH:12][CH:13]=1"]}
{"input": "C1COCCO1.CC(C)(C)OC(=O)NC1=CNC(C(N)=O)=C1C1=CC=C(NC(=O)NC2=CC(C(F)(F)F)=CC=C2F)C=C1.CCCCC.Cl", "output": "NC(=O)C1=C(C2=CC=C(NC(=O)NC3=CC(C(F)(F)F)=CC=C3F)C=C2)C(N)=CN1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([NH:8][C:9]1[C:10]([C:17]2[CH:22]=[CH:21][C:20]([NH:23][C:24]([NH:26][C:27]3[CH:32]=[C:31]([C:33]([F:36])([F:35])[F:34])[CH:30]=[CH:29][C:28]=3[F:37])=[O:25])=[CH:19][CH:18]=2)=[C:11]([C:14]([NH2:16])=[O:15])[NH:12][CH:13]=1)=O)(C)(C)C.[ClH:38]>O1CCOCC1.CCCCC>[ClH:38].[NH2:8][C:9]1[C:10]([C:17]2[CH:22]=[CH:21][C:20]([NH:23][C:24]([NH:26][C:27]3[CH:32]=[C:31]([C:33]([F:36])([F:34])[F:35])[CH:30]=[CH:29][C:28]=3[F:37])=[O:25])=[CH:19][CH:18]=2)=[C:11]([C:14]([NH2:16])=[O:15])[NH:12][CH:13]=1"]}
{"input": "C1=CC=CC=C1.CC=O.O=CC1CCCC1", "output": "O=C/C=C/C1CCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1](=[O:3])[CH3:2].[CH:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.C1(C=O)CCCC1>>[CH:6]1(/[CH:5]=[CH:2]/[CH:1]=[O:3])[CH2:7][CH2:8][CH2:9][CH2:4]1"]}
{"input": "CN(C)C=O.COC(=O)C1=CSC=C1NC(=O)CCCl.O.O=C([O-])[O-].OC1=CC=C(C2=CC=CC=C2)C=C1.[K+]", "output": "COC(=O)C1=CSC=C1NC(=O)COC1=CC=C(C2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]([C:5]1[C:9]([NH:10][C:11](=[O:15])[CH2:12]CCl)=[CH:8][S:7][CH:6]=1)=[O:4].C(=O)([O-])[O-].[K+].[K+].[OH:22][C:23]1[CH:28]=[CH:27][C:26]([C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=2)=[CH:25][CH:24]=1.O>CN(C)C=O>[CH3:1][O:2][C:3]([C:5]1[C:9]([NH:10][C:11](=[O:15])[CH2:12][O:22][C:23]2[CH:24]=[CH:25][C:26]([C:29]3[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=3)=[CH:27][CH:28]=2)=[CH:8][S:7][CH:6]=1)=[O:4]"]}
{"input": "C.CO.COC(=O)C1=CC=C(C=CC(=O)C2=CC=C([N+](=O)[O-])C=C2)C=C1.O=S(=O)(O)O.[Pd]", "output": "COC(=O)C1=CC=C(CCCC2=CC=C(N)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([C:10](=O)[CH:11]=[CH:12][C:13]2[CH:22]=[CH:21][C:16]([C:17]([O:19][CH3:20])=[O:18])=[CH:15][CH:14]=2)=[CH:6][CH:5]=1)([O-])=O.S(=O)(=O)(O)O>[C].[Pd].CO>[NH2:1][C:4]1[CH:5]=[CH:6][C:7]([CH2:10][CH2:11][CH2:12][C:13]2[CH:14]=[CH:15][C:16]([C:17]([O:19][CH3:20])=[O:18])=[CH:21][CH:22]=2)=[CH:8][CH:9]=1"]}
{"input": "CC(C)(C)OC(=O)N1CCC2=C(CC1)C(C1=CC=C(Cl)C=C1)=NN2.CC1=CC=CC(CCl)=C1", "output": "CC1=CC=CC(CN2N=C(C3=CC=C(Cl)C=C3)C3=C2CCNCC3)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([N:8]1[CH2:17][CH2:16][C:15]2[NH:14][N:13]=[C:12]([C:18]3[CH:23]=[CH:22][C:21]([Cl:24])=[CH:20][CH:19]=3)[C:11]=2[CH2:10][CH2:9]1)=O)(C)(C)C.[CH3:25][C:26]1[CH:27]=[C:28]([CH:31]=[CH:32][CH:33]=1)[CH2:29]Cl>>[Cl:24][C:21]1[CH:20]=[CH:19][C:18]([C:12]2[C:11]3[CH2:10][CH2:9][NH:8][CH2:17][CH2:16][C:15]=3[N:14]([CH2:25][C:26]3[CH:33]=[CH:32][CH:31]=[C:28]([CH3:29])[CH:27]=3)[N:13]=2)=[CH:23][CH:22]=1"]}
{"input": "CC(=O)O.CC(C)(C)[Si](C)(C)OC(CCC(C(=O)N1C(=O)OCC1C1=CC=CC=C1)C(NC1=CC=C(F)C=C1)C1=CC=CC(C#N)=C1)C1=CC=C(F)C=C1.CCCC[N+](CCCC)(CCCC)CCCC.COC(C)(C)C.C[Si](C)(C)C(C(N)=O)[Si](C)(C)C.[F-]", "output": "CC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(C2=CC=C(F)C=C2)C1C1=CC=CC(C#N)=C1)C1=CC=C(F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si:1]([O:8][CH:9]([C:44]1[CH:49]=[CH:48][C:47]([F:50])=[CH:46][CH:45]=1)[CH2:10][CH2:11][CH:12]([C:30](N1C(C2C=CC=CC=2)COC1=O)=[O:31])[CH:13]([C:22]1[CH:23]=[C:24]([CH:27]=[CH:28][CH:29]=1)[C:25]#[N:26])[NH:14][C:15]1[CH:20]=[CH:19][C:18]([F:21])=[CH:17][CH:16]=1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].C[Si](C([Si](C)(C)C)C(N)=O)(C)C.[F-].C([N+](CCCC)(CCCC)CCCC)CCC.COC(C)(C)C>C(O)(=O)C>[Si:1]([O:8][CH:9]([C:44]1[CH:45]=[CH:46][C:47]([F:50])=[CH:48][CH:49]=1)[CH2:10][CH2:11][CH:12]1[C:30](=[O:31])[N:14]([C:15]2[CH:16]=[CH:17][C:18]([F:21])=[CH:19][CH:20]=2)[CH:13]1[C:22]1[CH:23]=[C:24]([CH:27]=[CH:28][CH:29]=1)[C:25]#[N:26])([C:4]([CH3:5])([CH3:6])[CH3:7])([CH3:3])[CH3:2]"]}
{"input": "CC(C)=NNC(=O)OC(C)(C)C.CC1=CC=CC=C1.CCCC[N+](CCCC)(CCCC)CCCC.FC1=CC=CC=C1CBr.O=S(=O)([O-])O.[K+].[OH-]", "output": "CC(C)=NN(CC1=CC=CC=C1F)C(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH-].[K+].[C:3](=[N:6][NH:7][C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9])([CH3:5])[CH3:4].Br[CH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=1[F:23]>S([O-])(O)(=O)=O.C([N+](CCCC)(CCCC)CCCC)CCC.C1(C)C=CC=CC=1>[F:23][C:18]1[CH:19]=[CH:20][CH:21]=[CH:22][C:17]=1[CH2:16][N:7]([C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9])[N:6]=[C:3]([CH3:5])[CH3:4]"]}
{"input": "C#CC1=NC(C)=C(C(=O)OCC)S1.C1CCOC1.CCN(C(C)C)C(C)C.[Cu]I.[N-]=[N+]=NCC(F)(F)C1=CC=CC=C1", "output": "CCOC(=O)C1=C(C)N=C(C2=CN(CC(F)(F)C3=CC=CC=C3)N=N2)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[S:4][C:5]([C:9]([O:11][CH2:12][CH3:13])=[O:10])=[C:6]([CH3:8])[N:7]=1)#[CH:2].[N:14]([CH2:17][C:18]([C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1)([F:20])[F:19])=[N+:15]=[N-:16].C(N(CC)C(C)C)(C)C>O1CCCC1.[Cu]I>[F:19][C:18]([F:20])([C:21]1[CH:22]=[CH:23][CH:24]=[CH:25][CH:26]=1)[CH2:17][N:14]1[CH:2]=[C:1]([C:3]2[S:4][C:5]([C:9]([O:11][CH2:12][CH3:13])=[O:10])=[C:6]([CH3:8])[N:7]=2)[N:16]=[N:15]1"]}
{"input": "CC[SiH](CC)CC.COC1=CC=C2C(=O)C3(CCCCN3)CCC2=C1.Cl.O.O=C(O)C(F)(F)F", "output": "COC1=CC=C2CC3(CCCCN3)CCC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:15](=[CH:16][CH:17]=1)[C:14](=O)[C:8]1([CH2:13][CH2:12][CH2:11][CH2:10][NH:9]1)[CH2:7][CH2:6]2.C([SiH](CC)CC)C.[ClH:26]>FC(F)(F)C(O)=O.O>[ClH:26].[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:15](=[CH:16][CH:17]=1)[CH2:14][C:8]1([CH2:13][CH2:12][CH2:11][CH2:10][NH:9]1)[CH2:7][CH2:6]2"]}
{"input": "CC1=CC=[N+](CCCCCC(=O)O)C2=CC=C(S(=O)(=O)[O-])C=C12.CCN(CC)C1=CC=C2C=C(C=O)OC2=C1.CO.C[N+](C)(C)CC(=O)O.O", "output": "CCN(CC)C1=CC=C2C=C(/C=C/C3=CC=[N+](CCCCCC(=O)O)C4=CC=C(S(=O)(=O)[O-])C=C34)OC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:3]([CH2:15][CH3:16])[C:4]1[CH:14]=[CH:13][C:7]2[CH:8]=[C:9]([CH:11]=O)[O:10][C:6]=2[CH:5]=1)[CH3:2].[C:17]([CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][N+:25]1[C:34]2[C:29](=[CH:30][C:31]([S:35]([O-:38])(=[O:37])=[O:36])=[CH:32][CH:33]=2)[C:28]([CH3:39])=[CH:27][CH:26]=1)([OH:19])=[O:18].[CH3:40][N+:41]([CH2:44][C:45]([OH:47])=[O:46])([CH3:43])[CH3:42]>CO.O>[C:17]([CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][N+:25]1[C:34]2[C:29](=[CH:30][C:31]([S:35]([O-:38])(=[O:37])=[O:36])=[CH:32][CH:33]=2)[C:28](/[CH:39]=[CH:11]/[C:9]2[O:10][C:6]3[CH:5]=[C:4]([N:3]([CH2:1][CH3:2])[CH2:15][CH3:16])[CH:14]=[CH:13][C:7]=3[CH:8]=2)=[CH:27][CH:26]=1)([OH:19])=[O:18].[CH3:40][N+:41]([CH2:44][C:45]([OH:47])=[O:46])([CH3:43])[CH3:42]"]}
{"input": "CC1=CC=CC=C1.NC1=NC2=CC=CC=C2N1CC1=CC=CC=C1.OC(CBr)COC1=CC=CC=C1", "output": "Br.N=C1N(CC2=CC=CC=C2)C2=CC=CC=C2N1CC(O)COC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][CH2:2][CH:3]([OH:12])[CH2:4][O:5][C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1.[NH2:13][C:14]1[N:18]([CH2:19][C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=2)[C:17]2[CH:26]=[CH:27][CH:28]=[CH:29][C:16]=2[N:15]=1>C1(C)C=CC=CC=1>[BrH:1].[CH2:19]([N:18]1[C:17]2[CH:26]=[CH:27][CH:28]=[CH:29][C:16]=2[N:15]([CH2:2][CH:3]([OH:12])[CH2:4][O:5][C:6]2[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=2)[C:14]1=[NH:13])[C:20]1[CH:21]=[CH:22][CH:23]=[CH:24][CH:25]=1"]}
{"input": "CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CC1CCC(C(C)C)C(OC(=O)[C@H]2C(=O)CC(=O)C[C@@H]2C)C1.CO.O=C([O-])[O-].[K+]", "output": "COC1=CC(=O)[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H](C)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C@H:2]1[CH2:7][C:6](=[O:8])[CH2:5][C:4](=[O:9])[C@@H:3]1[C:10]([O:12][CH:13]1[CH:18]([CH:19]([CH3:21])[CH3:20])[CH2:17][CH2:16][CH:15]([CH3:22])[CH2:14]1)=[O:11].[C:23](=O)([O-])[O-].[K+].[K+]>CO.C12(CS(O)(=O)=O)C(C)(C)C(CC1)CC2=O>[CH3:23][O:8][C:6]1[CH2:7][C@H:2]([CH3:1])[C@@H:3]([C:10]([O:12][C@H:13]2[C@H:18]([CH:19]([CH3:21])[CH3:20])[CH2:17][CH2:16][C@@H:15]([CH3:22])[CH2:14]2)=[O:11])[C:4](=[O:9])[CH:5]=1"]}
{"input": "CC1CC2(CCNCC2)C(=O)N1C1=CC(=O)OC1.COCC1=C(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)C2=O)COC1=O", "output": "COCC1=C(N2CCC3(CCNCC3)C2=O)COC1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][CH2:3][C:4]1[C:8](=[O:9])[O:7][CH2:6][C:5]=1[N:10]1[CH2:14][CH2:13][C:12]2([CH2:19][CH2:18][N:17](C(OC(C)(C)C)=O)[CH2:16][CH2:15]2)[C:11]1=[O:27].CC1CC2(CCNCC2)C(=O)N1C1COC(=O)C=1>>[CH3:1][O:2][CH2:3][C:4]1[C:8](=[O:9])[O:7][CH2:6][C:5]=1[N:10]1[CH2:14][CH2:13][C:12]2([CH2:15][CH2:16][NH:17][CH2:18][CH2:19]2)[C:11]1=[O:27]"]}
{"input": "C1CCOC1.CN.CO.O=CC1=CN(S(=O)(=O)C2=CC=CN=C2)C(C2=CC=CC=C2)=C1F.[BH4-].[Na+]", "output": "CNCC1=CN(S(=O)(=O)C2=CC=CN=C2)C(C2=CC=CC=C2)=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[C:3]([CH:22]=O)=[CH:4][N:5]([S:13]([C:16]2[CH:17]=[N:18][CH:19]=[CH:20][CH:21]=2)(=[O:15])=[O:14])[C:6]=1[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1.[CH3:24][NH2:25].[BH4-].[Na+].CO>O1CCCC1>[F:1][C:2]1[C:3]([CH2:22][NH:25][CH3:24])=[CH:4][N:5]([S:13]([C:16]2[CH:17]=[N:18][CH:19]=[CH:20][CH:21]=2)(=[O:15])=[O:14])[C:6]=1[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1"]}
{"input": "CCOC(=O)C1=CN=NN1C1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C1=NN(C2CCN(C(=O)OC(C)(C)C)CC2)N=C1.O=C(O)C(F)(F)F", "output": "CCOC(=O)C1(N2CCCCC2)C=NNN1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["FC(F)(F)C(O)=O.[CH2:8]([O:10][C:11]([C:13]1[CH:17]=[N:16][N:15](C2CCN(C(OC(C)(C)C)=O)CC2)[N:14]=1)=[O:12])[CH3:9].C(OC(C1N([CH:41]2[CH2:46][CH2:45][N:44](C(OC(C)(C)C)=O)[CH2:43][CH2:42]2)N=NC=1)=O)C>>[N:44]1([C:13]2([C:11]([O:10][CH2:8][CH3:9])=[O:12])[CH:17]=[N:16][NH:15][NH:14]2)[CH2:45][CH2:46][CH2:41][CH2:42][CH2:43]1"]}
{"input": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C)(C2=CC=C(Cl)C=C2)C(C)(C2=CC=C(Cl)C=C2)N1.N#CC1=CC=C(C(=O)Cl)C=C1", "output": "CCOC1=CC(C(C)(C)C)=CC=C1C1=N[C@@](C)(C2=CC=C(Cl)C=C2)[C@@](C)(C2=CC=C(Cl)C=C2)N1C(=O)C1=CC=C(C#N)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[CH:10]=[CH:9][C:8]([C:11]2[NH:12][C:13]([C:25]3[CH:30]=[CH:29][C:28]([Cl:31])=[CH:27][CH:26]=3)([CH3:24])[C:14]([C:17]3[CH:22]=[CH:21][C:20]([Cl:23])=[CH:19][CH:18]=3)([CH3:16])[N:15]=2)=[C:7]([O:32][CH2:33][CH3:34])[CH:6]=1)([CH3:4])([CH3:3])[CH3:2].[C:35]([C:37]1[CH:45]=[CH:44][C:40]([C:41](Cl)=[O:42])=[CH:39][CH:38]=1)#[N:36]>>[C:1]([C:5]1[CH:10]=[CH:9][C:8]([C:11]2[N:15]([C:41]([C:40]3[CH:44]=[CH:45][C:37]([C:35]#[N:36])=[CH:38][CH:39]=3)=[O:42])[C@@:14]([C:17]3[CH:22]=[CH:21][C:20]([Cl:23])=[CH:19][CH:18]=3)([CH3:16])[C@@:13]([C:25]3[CH:26]=[CH:27][C:28]([Cl:31])=[CH:29][CH:30]=3)([CH3:24])[N:12]=2)=[C:7]([O:32][CH2:33][CH3:34])[CH:6]=1)([CH3:2])([CH3:3])[CH3:4]"]}
{"input": "CO[Si](CCC(C)(C)C#N)(OC)OC.N.[Ni]", "output": "CO[Si](CCC(C)(C)CN)(OC)OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]([CH3:14])([CH3:13])[CH2:4][CH2:5][Si:6]([O:11][CH3:12])([O:9][CH3:10])[O:7][CH3:8])#[N:2].N>[Ni]>[NH2:2][CH2:1][C:3]([CH3:14])([CH3:13])[CH2:4][CH2:5][Si:6]([O:11][CH3:12])([O:7][CH3:8])[O:9][CH3:10]"]}
{"input": "CC1=NN=C(C2=CC=CC(C(=O)CC(=O)OC(C)(C)C)=C2)N=C1C.CN(C)C1=CC(NC(=O)OC(C)(C)C)=C(N)C=C1C(F)(F)F", "output": "CC1=NN=C(C2=CC=CC(C3=NC4=CC(N(C)C)=C(C(F)(F)F)C=C4NC(=O)C3)=C2)N=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(=O)[NH:7][C:8]1[CH:13]=[C:12]([N:14]([CH3:16])[CH3:15])[C:11]([C:17]([F:20])([F:19])[F:18])=[CH:10][C:9]=1[NH2:21])(C)(C)C.C(O[C:28](=[O:46])[CH2:29][C:30]([C:32]1[CH:37]=[CH:36][CH:35]=[C:34]([C:38]2[N:39]=[N:40][C:41]([CH3:45])=[C:42]([CH3:44])[N:43]=2)[CH:33]=1)=O)(C)(C)C>>[CH3:15][N:14]([CH3:16])[C:12]1[C:11]([C:17]([F:18])([F:19])[F:20])=[CH:10][C:9]2[NH:21][C:28](=[O:46])[CH2:29][C:30]([C:32]3[CH:37]=[CH:36][CH:35]=[C:34]([C:38]4[N:39]=[N:40][C:41]([CH3:45])=[C:42]([CH3:44])[N:43]=4)[CH:33]=3)=[N:7][C:8]=2[CH:13]=1"]}
{"input": "C1=CC=NC=C1.COC(=O)C(NCC1=CC=CC=C1)C1=CC=CC=C1.ClCCl.O=C(Cl)C1=CC=C([N+](=O)[O-])C=C1", "output": "COC(=O)C(C1=CC=CC=C1)N(CC1=CC=CC=C1)C(=O)C1=CC=C([N+](=O)[O-])C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH:8][CH:9]([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)[C:10]([O:12][CH3:13])=[O:11])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.N1C=CC=CC=1.[N+:26]([C:29]1[CH:37]=[CH:36][C:32]([C:33](Cl)=[O:34])=[CH:31][CH:30]=1)([O-:28])=[O:27]>ClCCl>[CH2:1]([N:8]([CH:9]([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)[C:10]([O:12][CH3:13])=[O:11])[C:33](=[O:34])[C:32]1[CH:31]=[CH:30][C:29]([N+:26]([O-:28])=[O:27])=[CH:37][CH:36]=1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC1=CC=CC=C1.CCOC(=O)N1C2=CC=C(OC)N=C2[C@@H](NC2=NC=C(O)C(CC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)=N2)C[C@H]1CC.CCOC(=O)N=NC(=O)OCC.O.OCC1=NC=CC=N1", "output": "CCOC(=O)N1C2=CC=C(OC)N=C2[C@@H](NC2=NC=C(OCC3=NC=CC=N3)C(CC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)=N2)C[C@H]1CC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]([N:6]1[C:15]2[C:10](=[N:11][C:12]([O:16][CH3:17])=[CH:13][CH:14]=2)[C@@H:9]([NH:18][C:19]2[N:24]=[C:23]([CH2:25][C:26]3[CH:31]=[C:30]([C:32]([F:35])([F:34])[F:33])[CH:29]=[C:28]([C:36]([F:39])([F:38])[F:37])[CH:27]=3)[C:22]([OH:40])=[CH:21][N:20]=2)[CH2:8][C@H:7]1[CH2:41][CH3:42])=[O:5])[CH3:2].[N:43]1[CH:48]=[CH:47][CH:46]=[N:45][C:44]=1[CH2:49]O.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(C(OCC)=O)=NC(OCC)=O.C1(C)C=CC=CC=1>O1CCCC1.O>[CH2:1]([O:3][C:4]([N:6]1[C:15]2[C:10](=[N:11][C:12]([O:16][CH3:17])=[CH:13][CH:14]=2)[C@@H:9]([NH:18][C:19]2[N:24]=[C:23]([CH2:25][C:26]3[CH:31]=[C:30]([C:32]([F:35])([F:34])[F:33])[CH:29]=[C:28]([C:36]([F:38])([F:39])[F:37])[CH:27]=3)[C:22]([O:40][CH2:49][C:44]3[N:45]=[CH:46][CH:47]=[CH:48][N:43]=3)=[CH:21][N:20]=2)[CH2:8][C@H:7]1[CH2:41][CH3:42])=[O:5])[CH3:2]"]}
{"input": "CC(C)(C)OC(=O)N1CCC2=C(C1)C(C1=CC=C(F)C(F)=C1)=NN2.CC[C@H](C)[C@H](N)C(N)=O.CNC(=O)[C@@H](NC(=O)N1N=C(C2=CC(F)=C(F)C=C2F)C2=C1CCN(C)C2)C(C)(C)C", "output": "CC[C@H](C)[C@H](NC(=O)N1N=C(C2=CC=C(F)C(F)=C2)C2=C1CCN(C)C2)C(N)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[C:2]([CH3:31])([CH3:30])[C@H:3]([NH:8][C:9]([N:11]1[C:19]2[CH2:18][CH2:17][N:16]([CH3:20])[CH2:15][C:14]=2[C:13]([C:21]2[CH:26]=[C:25]([F:27])[C:24]([F:28])=[CH:23][C:22]=2F)=[N:12]1)=[O:10])[C:4]([NH:6]C)=[O:5].F[C:33]1C=C(C2C3CN(C(OC(C)(C)C)=O)CCC=3NN=2)C=CC=1F.N[C@H](C(N)=O)[C@H](CC)C>>[NH2:6][C:4](=[O:5])[C@@H:3]([NH:8][C:9]([N:11]1[C:19]2[CH2:18][CH2:17][N:16]([CH3:20])[CH2:15][C:14]=2[C:13]([C:21]2[CH:22]=[CH:23][C:24]([F:28])=[C:25]([F:27])[CH:26]=2)=[N:12]1)=[O:10])[C@@H:2]([CH3:31])[CH2:30][CH3:33]"]}
{"input": "CC(=O)O.N.N#CC1=CC(F)=CC2=C1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2.O.O=S(=O)(O)O", "output": "NC(=O)C1=CC(F)=CC2=C1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1([F:27])[CH2:7][CH2:6][CH:5]([N:8]2[CH2:13][CH2:12][CH:11]([N:14]3[C:22](=[O:23])[C:21]4[C:20]([C:24]#[N:25])=[CH:19][C:18]([F:26])=[CH:17][C:16]=4[CH2:15]3)[CH2:10][CH2:9]2)[CH2:4][CH2:3]1.[OH2:28].N>C(O)(=O)C.S(=O)(=O)(O)O>[F:27][C:2]1([F:1])[CH2:7][CH2:6][CH:5]([N:8]2[CH2:9][CH2:10][CH:11]([N:14]3[C:22](=[O:23])[C:21]4[C:20]([C:24]([NH2:25])=[O:28])=[CH:19][C:18]([F:26])=[CH:17][C:16]=4[CH2:15]3)[CH2:12][CH2:13]2)[CH2:4][CH2:3]1"]}
{"input": "CCN1C(=O)N(C2=CC=C(O)C=C2)C2=NC=CC=C21.CN(C)C=O.CO.C[Si](C)(C)CCOCN1C(S(C)(=O)=O)=NC2=NC=CC=C21.[H-].[Na+]", "output": "CCN1C(=O)N(C2=CC=C(OC3=NC4=CC=CN=C4N3)C=C2)C2=NC=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:3]1[C:11]2[C:6](=[N:7][CH:8]=[CH:9][CH:10]=2)[N:5]([C:12]2[CH:17]=[CH:16][C:15]([OH:18])=[CH:14][CH:13]=2)[C:4]1=[O:19])[CH3:2].CS([C:24]1[N:25](COCC[Si](C)(C)C)[C:26]2[C:27]([N:32]=1)=[N:28][CH:29]=[CH:30][CH:31]=2)(=O)=O.[H-].[Na+]>CN(C=O)C.CO>[CH2:1]([N:3]1[C:11]2[C:6](=[N:7][CH:8]=[CH:9][CH:10]=2)[N:5]([C:12]2[CH:13]=[CH:14][C:15]([O:18][C:24]3[NH:32][C:27]4=[N:28][CH:29]=[CH:30][CH:31]=[C:26]4[N:25]=3)=[CH:16][CH:17]=2)[C:4]1=[O:19])[CH3:2]"]}
{"input": "CC(=O)NC1=CC(C(C)=O)=CC=C1F.COC(OC)N(C)C", "output": "CC(=O)NC1=CC(C(=O)C=CN(C)C)=CC=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:4]1[CH:5]=[CH:6][C:7]([F:14])=[C:8]([NH:10][C:11](=[O:13])[CH3:12])[CH:9]=1)(=[O:3])[CH3:2].CO[CH:17](OC)[N:18]([CH3:20])[CH3:19]>>[CH3:17][N:18]([CH3:20])[CH:19]=[CH:2][C:1]([C:4]1[CH:5]=[CH:6][C:7]([F:14])=[C:8]([NH:10][C:11](=[O:13])[CH3:12])[CH:9]=1)=[O:3]"]}
{"input": "CCN1C(=O)C(C)(C)C2=CC3=C(C=C21)N=C(C1=NNC=C1N)N3.O=C=NCC1=CC=CC=C1", "output": "CCN1C(=O)C(C)(C)C2=CC3=C(C=C21)N=C(C1=NNC=C1NC(=O)NCC1=CC=CC=C1)N3", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:3]([C:7]2[NH:23][C:10]3=[CH:11][C:12]4[C:13]([CH3:22])([CH3:21])[C:14](=[O:20])[N:15]([CH2:18][CH3:19])[C:16]=4[CH:17]=[C:9]3[N:8]=2)=[N:4][NH:5][CH:6]=1.[CH2:24]([N:31]=[C:32]=[O:33])[C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1>>[CH2:24]([NH:31][C:32]([NH:1][C:2]1[C:3]([C:7]2[NH:23][C:10]3=[CH:11][C:12]4[C:13]([CH3:22])([CH3:21])[C:14](=[O:20])[N:15]([CH2:18][CH3:19])[C:16]=4[CH:17]=[C:9]3[N:8]=2)=[N:4][NH:5][CH:6]=1)=[O:33])[C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1"]}
{"input": "C1CCOC1.CC1=C(COC2=CC=C3OC(CO)=CC3=C2)OC2=CC=CC(OCCCNCC3=CC=CN=C3)=C12.O.O=C(Cl)OCC1=CC=CC=C1.O=C([O-])[O-].[K+]", "output": "CCOCC1=CC2=CC(OCC3=C(C)C4=C(OCCCNCC5=CC=CN=C5)C=CC=C4O3)=CC=C2O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[C:6]2[C:7]([O:11][CH2:12][CH2:13][CH2:14][NH:15][CH2:16][C:17]3[CH:18]=[N:19][CH:20]=[CH:21][CH:22]=3)=[CH:8][CH:9]=[CH:10][C:5]=2[O:4][C:3]=1[CH2:23][O:24][C:25]1[CH:26]=[CH:27][C:28]2[O:32][C:31]([CH2:33][OH:34])=[CH:30][C:29]=2[CH:35]=1.C([O-])([O-])=O.[K+].[K+].[CH2:42](OC(Cl)=O)[C:43]1C=CC=CC=1>C1COCC1.O>[CH2:42]([O:34][CH2:33][C:31]1[O:32][C:28]2[CH:27]=[CH:26][C:25]([O:24][CH2:23][C:3]3[O:4][C:5]4[CH:10]=[CH:9][CH:8]=[C:7]([O:11][CH2:12][CH2:13][CH2:14][NH:15][CH2:16][C:17]5[CH:18]=[N:19][CH:20]=[CH:21][CH:22]=5)[C:6]=4[C:2]=3[CH3:1])=[CH:35][C:29]=2[CH:30]=1)[CH3:43]"]}
{"input": "C1CCOC1.CC(C)(C)OC(=O)N1CCOC(C2=CC=C(Cl)C(Cl)=C2)C(=O)C1.CCOCC.ICI.O.[Li]C", "output": "CC(C)(C)OC(=O)N1CCOC(C2=CC=C(Cl)C(Cl)=C2)C2(CO2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[Li].[Cl:3][C:4]1[CH:5]=[C:6]([CH:11]2[O:17][CH2:16][CH2:15][N:14]([C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19])[CH2:13][C:12]2=[O:25])[CH:7]=[CH:8][C:9]=1[Cl:10].I[CH2:27]I.O>C(OCC)C.C1COCC1>[Cl:3][C:4]1[CH:5]=[C:6]([CH:11]2[O:17][CH2:16][CH2:15][N:14]([C:18]([O:20][C:21]([CH3:22])([CH3:24])[CH3:23])=[O:19])[CH2:13][C:12]32[O:25][CH2:27]3)[CH:7]=[CH:8][C:9]=1[Cl:10]"]}
{"input": "COC(=O)N1CCNCC1.O=C(O)C1=CC2=CC(OC3CCN(CC(F)(F)F)CC3)=CC=C2N1", "output": "COC(=O)N1CCN(C(=O)C2=CC3=CC(OC4CCN(CC(F)(F)F)CC4)=CC=C3N2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:24])([F:23])[CH2:3][N:4]1[CH2:9][CH2:8][CH:7]([O:10][C:11]2[CH:12]=[C:13]3[C:17](=[CH:18][CH:19]=2)[NH:16][C:15]([C:20]([OH:22])=O)=[CH:14]3)[CH2:6][CH2:5]1.[N:25]1([C:31]([O:33][CH3:34])=[O:32])[CH2:30][CH2:29][NH:28][CH2:27][CH2:26]1>>[CH3:34][O:33][C:31]([N:25]1[CH2:30][CH2:29][N:28]([C:20]([C:15]2[NH:16][C:17]3[C:13]([CH:14]=2)=[CH:12][C:11]([O:10][CH:7]2[CH2:6][CH2:5][N:4]([CH2:3][C:2]([F:23])([F:1])[F:24])[CH2:9][CH2:8]2)=[CH:19][CH:18]=3)=[O:22])[CH2:27][CH2:26]1)=[O:32]"]}
{"input": "CC(C)(C)OC(=O)CBr.CN(C)C=O.NC1=NN=C(C2=CC=CC=C2)S1.O=C([O-])[O-].[K+]", "output": "CC(C)(C)OC(=O)CNC1=NN=C(C2=CC=CC=C2)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]2[S:11][C:10]([NH2:12])=[N:9][N:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C(=O)([O-])[O-].[K+].[K+].Br[CH2:20][C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22]>CN(C=O)C>[C:24]([O:23][C:21](=[O:22])[CH2:20][NH:12][C:10]1[S:11][C:7]([C:1]2[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=2)=[N:8][N:9]=1)([CH3:27])([CH3:26])[CH3:25]"]}
{"input": "CC(=O)O.CC(=O)OC(C)=O.CC1=CC=CN=C1C.OO", "output": "CC(=O)OCC1=NC=CC=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([CH3:7])[C:2]=1[CH3:8].OO.[C:11]([OH:14])(=[O:13])[CH3:12]>C(OC(=O)C)(=O)C>[C:11]([O:14][CH2:8][C:2]1[C:3]([CH3:7])=[CH:4][CH:5]=[CH:6][N:1]=1)(=[O:13])[CH3:12]"]}
{"input": "NC1=CC=C(OCCN2CCCC2)C(Cl)=C1.O=C(O)C1=CC(C2=CC=C(Cl)C=C2)=CN1", "output": "O=C(NC1=CC=C(OCCN2CCCC2)C(Cl)=C1)C1=CC(C2=CC=C(Cl)C=C2)=CN1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([NH2:16])[CH:5]=[CH:6][C:7]=1[O:8][CH2:9][CH2:10][N:11]1[CH2:15][CH2:14][CH2:13][CH2:12]1.[Cl:17][C:18]1[CH:23]=[CH:22][C:21]([C:24]2[CH:25]=[C:26]([C:29](O)=[O:30])[NH:27][CH:28]=2)=[CH:20][CH:19]=1>>[Cl:1][C:2]1[CH:3]=[C:4]([NH:16][C:29]([C:26]2[NH:27][CH:28]=[C:24]([C:21]3[CH:22]=[CH:23][C:18]([Cl:17])=[CH:19][CH:20]=3)[CH:25]=2)=[O:30])[CH:5]=[CH:6][C:7]=1[O:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][CH2:14][CH2:15]1"]}
{"input": "C[Si](C)(C)C#N.NC1=CC=C2N=CNC2=C1.O=C(N1C=CN=C1)N1C=CN=C1.O=C([O-])C(F)(F)F.O=CC1CCCCC1", "output": "O=C1NCC(C2CCCCC2)N1C1=CC=C2NC=NC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["FC(F)(F)C([O-])=O.[NH2:8][C:9]1[CH:17]=[CH:16][C:12]2[N:13]=[CH:14][NH:15][C:11]=2[CH:10]=1.[CH:18]1([CH:24]=O)[CH2:23][CH2:22][CH2:21][CH2:20][CH2:19]1.[Si](C#N)(C)(C)C.[N:32]1([C:37](N2C=CN=C2)=[O:38])C=CN=[CH:33]1>>[NH:13]1[C:12]2[CH:16]=[CH:17][C:9]([N:8]3[CH:24]([CH:18]4[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23]4)[CH2:33][NH:32][C:37]3=[O:38])=[CH:10][C:11]=2[N:15]=[CH:14]1"]}
{"input": "C=CCN1C=C(C(O)(C2=CC=C3C(=C2)C=NN3C2=CC=C(F)C=C2)C(F)(F)F)C2=NC=NC(Cl)=C21.CC(C)=O.O.O=[Mn](=O)(=O)[O-].[K+]", "output": "OCC(O)CN1C=C(C(O)(C2=CC=C3C(=C2)C=NN3C2=CC=C(F)C=C2)C(F)(F)F)C2=NC=NC(Cl)=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([N:4]1[C:12]2[C:11]([Cl:13])=[N:10][CH:9]=[N:8][C:7]=2[C:6]([C:14]([C:20]2[CH:21]=[C:22]3[C:26](=[CH:27][CH:28]=2)[N:25]([C:29]2[CH:34]=[CH:33][C:32]([F:35])=[CH:31][CH:30]=2)[N:24]=[CH:23]3)([OH:19])[C:15]([F:18])([F:17])[F:16])=[CH:5]1)C=C.[O-:36][Mn](=O)(=O)=O.[K+].[CH3:42][C:43]([CH3:45])=[O:44]>O>[Cl:13][C:11]1[C:12]2[N:4]([CH2:42][CH:43]([OH:44])[CH2:45][OH:36])[CH:5]=[C:6]([C:14]([C:20]3[CH:21]=[C:22]4[C:26](=[CH:27][CH:28]=3)[N:25]([C:29]3[CH:34]=[CH:33][C:32]([F:35])=[CH:31][CH:30]=3)[N:24]=[CH:23]4)([OH:19])[C:15]([F:18])([F:16])[F:17])[C:7]=2[N:8]=[CH:9][N:10]=1"]}
{"input": "CC(C)OP(=O)(CO[C@@H](CO)[C@@H](O)C(=O)N1C=CC(N)=NC1=O)OC(C)C.NC1=NC=NC2=C1N=CN2C(=O)[C@H](O)[C@H](CO)OCP(=O)(O)O.[NaH]", "output": "NC1=NC(=O)N(C(=O)[C@H](O)[C@H](CO)OCP(=O)(O)O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Na:1].N1C(N)=C2C(N(C([C@@H]([C@H](CO)OCP(O)(O)=O)O)=O)C=N2)=NC=1.[N:25]1([C:33]([C@@H:35]([C@H:37]([CH2:50][OH:51])[O:38][CH2:39][P:40]([O:46]C(C)C)([O:42]C(C)C)=[O:41])[OH:36])=[O:34])[CH:32]=[CH:31][C:29]([NH2:30])=[N:28][C:26]1=[O:27]>>[Na:1].[N:25]1([C:33]([C@@H:35]([C@H:37]([CH2:50][OH:51])[O:38][CH2:39][P:40]([OH:42])([OH:46])=[O:41])[OH:36])=[O:34])[CH:32]=[CH:31][C:29]([NH2:30])=[N:28][C:26]1=[O:27]"]}
{"input": "C1CCNC1.NC1=CN=C(Br)C=N1.O", "output": "NC1=CN=C(N2CCCC2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[N:6][C:5](Br)=[CH:4][N:3]=1.[NH:9]1[CH2:13][CH2:12][CH2:11][CH2:10]1>O>[NH2:1][C:2]1[CH:7]=[N:6][C:5]([N:9]2[CH2:13][CH2:12][CH2:11][CH2:10]2)=[CH:4][N:3]=1"]}
{"input": "C1CCOC1.CC(=O)O.CC(C#C[Si](C)(C)C)C1=CC=CC=C1B1OC(C)(C)C(C)(C)O1.CCOC(C)=O.ClCCl", "output": "CC(C#C[Si](C)(C)C)C1=CC=CC=C1B(O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CC1(C)C(C)(C)[O:5][B:4]([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=2[CH:15]([CH3:22])[C:16]#[C:17][Si:18]([CH3:21])([CH3:20])[CH3:19])[O:3]1.CC(O)=O.CCOC(C)=O>C1COCC1.C(Cl)Cl>[CH3:22][CH:15]([C:10]1[CH:11]=[CH:12][CH:13]=[CH:14][C:9]=1[B:4]([OH:5])[OH:3])[C:16]#[C:17][Si:18]([CH3:21])([CH3:19])[CH3:20]"]}
{"input": "CN1CCCC1=O.ClC1=CN=CC(Cl)=C1Cl.O.O=C([O-])[O-].[Cs+]", "output": "O=CC1=CC=CN1C1=C(Cl)C=NC=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[N:4][CH:5]=[C:6]([Cl:9])[C:7]=1Cl.[C:10](=[O:13])([O-])[O-].[Cs+].[Cs+].C[N:17]1[CH2:21][CH2:20][CH2:19][C:18]1=O>O>[Cl:9][C:6]1[CH:5]=[N:4][CH:3]=[C:2]([Cl:1])[C:7]=1[N:17]1[CH:21]=[CH:20][CH:19]=[C:18]1[CH:10]=[O:13]"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1=C(C=O)C=C(Br)O1.COCCOC.CS(=O)(=O)C1=CC=C(B(O)O)C=C1.O.O=C([O-])[O-].[Na+]", "output": "CC1=C(C=O)C=C(C2=CC=C(S(C)(=O)=O)C=C2)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[O:6][C:5]([CH3:7])=[C:4]([CH:8]=[O:9])[CH:3]=1.[CH3:10][S:11]([C:14]1[CH:19]=[CH:18][C:17](B(O)O)=[CH:16][CH:15]=1)(=[O:13])=[O:12].C(=O)([O-])[O-].[Na+].[Na+].COCCOC>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.O>[CH3:7][C:5]1[O:6][C:2]([C:17]2[CH:18]=[CH:19][C:14]([S:11]([CH3:10])(=[O:13])=[O:12])=[CH:15][CH:16]=2)=[CH:3][C:4]=1[CH:8]=[O:9]"]}
{"input": "C1CCOC1.COC1=CC=CC2=C1CC[C@H]1[C@@H]2CC(=O)N1CCCCC1CCCCC1.O.[Al+3].[H-].[Li+].[Na+].[OH-]", "output": "COC1=CC=CC2=C1CC[C@H]1[C@@H]2CCN1CCCCC1CCCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Al+3].[Li+].[H-].[H-].[H-].[CH:7]1([CH2:13][CH2:14][CH2:15][CH2:16][N:17]2[C@@H:25]3[C@@H:20]([C:21]4[CH:29]=[CH:28][CH:27]=[C:26]([O:30][CH3:31])[C:22]=4[CH2:23][CH2:24]3)[CH2:19][C:18]2=O)[CH2:12][CH2:11][CH2:10][CH2:9][CH2:8]1.C1COCC1.O.[OH-].[Na+]>C1COCC1.O>[CH:7]1([CH2:13][CH2:14][CH2:15][CH2:16][N:17]2[C@@H:25]3[C@@H:20]([C:21]4[CH:29]=[CH:28][CH:27]=[C:26]([O:30][CH3:31])[C:22]=4[CH2:23][CH2:24]3)[CH2:19][CH2:18]2)[CH2:12][CH2:11][CH2:10][CH2:9][CH2:8]1"]}
{"input": "CC1=CN=C(Cl)C=C1C(=O)C1=CC(C)=C2C(=C1)OC(=O)N2C.CN(C)C=O.COC1=CC=C2NC(=O)N(C3CCNCC3)CCC2=C1", "output": "COC1=CC=C2NC(=O)N(C3CCN(C4=CC(C(=O)C5=CC(C)=C6C(=C5)OC(=O)N6C)=C(C)C=N4)CC3)CCC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]2[NH:12][C:11](=[O:13])[N:10]([CH:14]3[CH2:19][CH2:18][NH:17][CH2:16][CH2:15]3)[CH2:9][CH2:8][C:7]=2[CH:20]=1.Cl[C:22]1[CH:27]=[C:26]([C:28]([C:30]2[CH:40]=[C:39]([CH3:41])[C:33]3[N:34]([CH3:38])[C:35](=[O:37])[O:36][C:32]=3[CH:31]=2)=[O:29])[C:25]([CH3:42])=[CH:24][N:23]=1>CN(C=O)C>[CH3:38][N:34]1[C:33]2[C:39]([CH3:41])=[CH:40][C:30]([C:28]([C:26]3[C:25]([CH3:42])=[CH:24][N:23]=[C:22]([N:17]4[CH2:18][CH2:19][CH:14]([N:10]5[CH2:9][CH2:8][C:7]6[CH:20]=[C:3]([O:2][CH3:1])[CH:4]=[CH:5][C:6]=6[NH:12][C:11]5=[O:13])[CH2:15][CH2:16]4)[CH:27]=3)=[O:29])=[CH:31][C:32]=2[O:36][C:35]1=[O:37]"]}
{"input": "CC(C)C[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)NC1CC2=CC=CC(N3CCCC3=O)=C2N(CC2=CSC=C2)C1=O.CCO.Cl.O=C([O-])O.[Na+]", "output": "CC(C)C[C@@H](NC(=O)C(C)(C)N)C(=O)NC1CC2=CC=CC(N3CCCC3=O)=C2N(CC2=CSC=C2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]([NH:38]C(=O)OC(C)(C)C)([CH3:37])[C:3]([NH:5][C@H:6]([CH2:33][CH:34]([CH3:36])[CH3:35])[C:7](=[O:32])[NH:8][CH:9]1[CH2:18][C:17]2[C:12](=[C:13]([N:19]3[CH2:23][CH2:22][CH2:21][C:20]3=[O:24])[CH:14]=[CH:15][CH:16]=2)[N:11]([CH2:25][C:26]2[CH:30]=[CH:29][S:28][CH:27]=2)[C:10]1=[O:31])=[O:4].Cl.C(=O)(O)[O-].[Na+]>C(O)C>[NH2:38][C:2]([CH3:1])([CH3:37])[C:3]([NH:5][C@H:6]([CH2:33][CH:34]([CH3:35])[CH3:36])[C:7]([NH:8][CH:9]1[CH2:18][C:17]2[C:12](=[C:13]([N:19]3[CH2:23][CH2:22][CH2:21][C:20]3=[O:24])[CH:14]=[CH:15][CH:16]=2)[N:11]([CH2:25][C:26]2[CH:30]=[CH:29][S:28][CH:27]=2)[C:10]1=[O:31])=[O:32])=[O:4]"]}
{"input": "C1CCOC1.CCOC(C)=O.COC1=CC(Br)=C(Cl)C=C1N1C(=O)C=CC2=CC(S(=O)(=O)OC3=C(F)C(F)=C(F)C(F)=C3F)=C(F)C=C21.C[Si](C)(C)[N-][Si](C)(C)C.Cl.NC1=NOC=C1.[Li+]", "output": "COC1=CC(Br)=C(Cl)C=C1N1C(=O)C=CC2=CC(S(=O)(=O)NC3=NOC=C3)=C(F)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[C:7]([Cl:8])=[CH:6][C:5]([N:9]2[C:18]3[C:13](=[CH:14][C:15]([S:20](OC4C(F)=C(F)C(F)=C(F)C=4F)(=[O:22])=[O:21])=[C:16]([F:19])[CH:17]=3)[CH:12]=[CH:11][C:10]2=[O:35])=[C:4]([O:36][CH3:37])[CH:3]=1.[NH2:38][C:39]1[CH:43]=[CH:42][O:41][N:40]=1.C1COCC1.C[Si]([N-][Si](C)(C)C)(C)C.[Li+]>Cl.CCOC(C)=O>[Br:1][C:2]1[C:7]([Cl:8])=[CH:6][C:5]([N:9]2[C:18]3[C:13](=[CH:14][C:15]([S:20]([NH:38][C:39]4[CH:43]=[CH:42][O:41][N:40]=4)(=[O:22])=[O:21])=[C:16]([F:19])[CH:17]=3)[CH:12]=[CH:11][C:10]2=[O:35])=[C:4]([O:36][CH3:37])[CH:3]=1"]}
{"input": "CN1C=CC(N)=N1.CS(=O)(=O)NC1=CC=CC(Cl)=C1F.OC1=CC=C2N=CN=C(Cl)C2=C1", "output": "CN1C=CC(NC2=NC=NC3=CC=C(OC4=C(Cl)C=CC=C4NS(C)(=O)=O)C=C23)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:3](F)=[C:4]([NH:8][S:9]([CH3:12])(=[O:11])=[O:10])[CH:5]=[CH:6][CH:7]=1.[NH2:14][C:15]1[CH:19]=[CH:18][N:17]([CH3:20])[N:16]=1.Cl[C:22]1[C:31]2[C:26](=[CH:27][CH:28]=[C:29]([OH:32])[CH:30]=2)[N:25]=[CH:24][N:23]=1>>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([NH:8][S:9]([CH3:12])(=[O:11])=[O:10])[C:3]=1[O:32][C:29]1[CH:30]=[C:31]2[C:26](=[CH:27][CH:28]=1)[N:25]=[CH:24][N:23]=[C:22]2[NH:14][C:15]1[CH:19]=[CH:18][N:17]([CH3:20])[N:16]=1"]}
{"input": "C1CCOC1.CCOC(=O)C(C)=CC1=CC(OC)=C(OC)C=C1N.Cl.[Na+].[OH-]", "output": "COC1=CC(N)=C(C=C(C)C(=O)O)C=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:3][C:4](=[O:19])[C:5]([CH3:18])=[CH:6][C:7]1[CH:12]=[C:11]([O:13][CH3:14])[C:10]([O:15][CH3:16])=[CH:9][C:8]=1[NH2:17])C.[OH-].[Na+].Cl>O1CCCC1>[NH2:17][C:8]1[CH:9]=[C:10]([O:15][CH3:16])[C:11]([O:13][CH3:14])=[CH:12][C:7]=1[CH:6]=[C:5]([CH3:18])[C:4]([OH:19])=[O:3]"]}
{"input": "NCC1(CN)CC1.S=C=S", "output": "S=C1NCC2(CC2)CN1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH2:6][NH2:7])([CH2:4][NH2:5])[CH2:3][CH2:2]1.[C:8](=S)=[S:9]>>[CH2:3]1[C:1]2([CH2:6][NH:7][C:8](=[S:9])[NH:5][CH2:4]2)[CH2:2]1"]}
{"input": "CCO.CCOC=O.CS(=O)(=O)NCC1=CC=C2NC=C(CCN)C2=C1", "output": "CS(=O)(=O)NCC1=CC=C2NC=C(CCNC=O)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][CH2:2][CH2:3][C:4]1[C:12]2[C:7](=[CH:8][CH:9]=[C:10]([CH2:13][NH:14][S:15]([CH3:18])(=[O:17])=[O:16])[CH:11]=2)[NH:6][CH:5]=1.[CH2:19]([OH:21])C>C(OCC)=O>[CH3:18][S:15]([NH:14][CH2:13][C:10]1[CH:11]=[C:12]2[C:7](=[CH:8][CH:9]=1)[NH:6][CH:5]=[C:4]2[CH2:3][CH2:2][NH:1][CH:19]=[O:21])(=[O:17])=[O:16]"]}
{"input": "CC1(C)C2=CC=CC(P(C3=CC=CC=C3)C3=CC=CC=C3)=C2OC2=C(P(C3=CC=CC=C3)C3=CC=CC=C3)C=CC=C21.CC1=CC=CC=C1.CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=CN=CC=C2S1.CSC1=CC=C(N)C(F)=C1.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.O=P([O-])([O-])[O-].[K+].[Pd]", "output": "CCOC(=O)C1=C(NC2=CC=C(SC)C=C2F)C2=CN=CC=C2S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]([C:6]1[S:14][C:13]2[CH:12]=[CH:11][N:10]=[CH:9][C:8]=2[C:7]=1OS(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(=O)=O)=[O:5])[CH3:2].[F:32][C:33]1[CH:38]=[C:37]([S:39][CH3:40])[CH:36]=[CH:35][C:34]=1[NH2:41].CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2.[O-]P([O-])([O-])=O.[K+].[K+].[K+]>C1(C)C=CC=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd]>[CH2:1]([O:3][C:4]([C:6]1[S:14][C:13]2[CH:12]=[CH:11][N:10]=[CH:9][C:8]=2[C:7]=1[NH:41][C:34]1[CH:35]=[CH:36][C:37]([S:39][CH3:40])=[CH:38][C:33]=1[F:32])=[O:5])[CH3:2]"]}
{"input": "C1CCOC1.CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CN(C)C=O.ClCCl.O.O=C(NC1=CC=C(OC2=CC=NC3=C2SC(C2=CCNCC2)=C3)C(F)=C1)NC1CC1.[Na+]", "output": "O=C(NC1=CC=C(OC2=CC=NC3=C2SC(C2=CCN(CCCCO)CC2)=C3)C(F)=C1)NC1CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([NH:4][C:5]([NH:7][C:8]2[CH:13]=[CH:12][C:11]([O:14][C:15]3[CH:20]=[CH:19][N:18]=[C:17]4[CH:21]=[C:22]([C:24]5[CH2:25][CH2:26][NH:27][CH2:28][CH:29]=5)[S:23][C:16]=34)=[C:10]([F:30])[CH:9]=2)=[O:6])[CH2:3][CH2:2]1.[CH3:31][C:32]([OH:34])=O.[C:35](O[BH-](OC(=O)C)OC(=O)C)(=O)[CH3:36].[Na+].CN(C=O)C>C(Cl)Cl.O.C1COCC1>[CH:1]1([NH:4][C:5]([NH:7][C:8]2[CH:13]=[CH:12][C:11]([O:14][C:15]3[CH:20]=[CH:19][N:18]=[C:17]4[CH:21]=[C:22]([C:24]5[CH2:25][CH2:26][N:27]([CH2:35][CH2:36][CH2:31][CH2:32][OH:34])[CH2:28][CH:29]=5)[S:23][C:16]=34)=[C:10]([F:30])[CH:9]=2)=[O:6])[CH2:3][CH2:2]1"]}
{"input": "CC#N.CCC(CC)(C1=CC=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C(C)=C1)C1=CC(C)=C(S(N)(=O)=O)S1.COC(C)=O.F", "output": "CCC(CC)(C1=CC=C(OCC(O)C(C)(C)C)C(C)=C1)C1=CC(C)=C(S(N)(=O)=O)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:5])[CH3:4].C([Si](C)(C)[O:11][CH:12]([C:37]([CH3:40])([CH3:39])[CH3:38])[CH2:13][O:14][C:15]1[CH:20]=[CH:19][C:18]([C:21]([C:26]2[S:30][C:29]([S:31]([NH2:34])(=[O:33])=[O:32])=[C:28]([CH3:35])[CH:27]=2)([CH2:24][CH3:25])[CH2:22][CH3:23])=[CH:17][C:16]=1[CH3:36])(C)(C)C.F>C(#N)C>[CH3:1][O:2][C:3](=[O:5])[CH3:4].[CH2:22]([C:21]([C:26]1[S:30][C:29]([S:31]([NH2:34])(=[O:33])=[O:32])=[C:28]([CH3:35])[CH:27]=1)([C:18]1[CH:19]=[CH:20][C:15]([O:14][CH2:13][CH:12]([OH:11])[C:37]([CH3:39])([CH3:40])[CH3:38])=[C:16]([CH3:36])[CH:17]=1)[CH2:24][CH3:25])[CH3:23]"]}
{"input": "CI.CN(C)C=O.COC(=O)C(O)CNS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-].O.O=C([O-])[O-].[Cs+]", "output": "COC(=O)C(O)CN(C)S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH:2]([CH2:7][NH:8][S:9]([C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=1[N+:18]([O-:20])=[O:19])(=[O:11])=[O:10])[C:3]([O:5][CH3:6])=[O:4].[C:21](=O)([O-])[O-].[Cs+].[Cs+].CI.CN(C)C=O>O>[OH:1][CH:2]([CH2:7][N:8]([CH3:21])[S:9]([C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=1[N+:18]([O-:20])=[O:19])(=[O:10])=[O:11])[C:3]([O:5][CH3:6])=[O:4]"]}
{"input": "CC[Si](Cl)(C=C[Si](Cl)(CC)CC)CC.C[Si](C)(Cl)C=C[Si](C)(C)Cl", "output": "CC[Si](Cl)(CC)CC[Si](Cl)(CC)CC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[Si](C)(C)C=C[Si](Cl)(C)C.[Cl:11][Si:12]([CH2:23][CH3:24])([CH2:21][CH3:22])[CH:13]=[CH:14][Si:15]([Cl:20])([CH2:18][CH3:19])[CH2:16][CH3:17]>>[Cl:20][Si:15]([CH2:16][CH3:17])([CH2:18][CH3:19])[CH2:14][CH2:13][Si:12]([Cl:11])([CH2:21][CH3:22])[CH2:23][CH3:24]"]}
{"input": "CC(=O)O.CC(=O)[O-].CC(C)(C)OC(=O)N(CC=O)CCCC1=CC=CC(Br)=N1.CC(C)O.CCOC(C)=O.CCOC1=CN=CC([C@@H](N)CC(=O)OC(C)(C)C)=C1.Cl.O=C([O-])[O-].[BH3-]C#N.[K+].[Na+]", "output": "CCOC1=CN=CC(CCC(=O)OC(C)(C)C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(=O)N(CCCC1C=CC=C(Br)N=1)CC=O)(C)(C)C.[C:22]([O:26][C:27](=[O:40])[CH2:28][C@H:29](N)[C:30]1[CH:31]=[N:32][CH:33]=[C:34]([O:36][CH2:37][CH3:38])[CH:35]=1)([CH3:25])([CH3:24])[CH3:23].C(O)(=O)C.CC([O-])=O.[Na+].[BH3-]C#N.[Na+].Cl.C(=O)([O-])[O-].[K+].[K+]>CC(O)C.C(OCC)(=O)C>[C:22]([O:26][C:27](=[O:40])[CH2:28][CH2:29][C:30]1[CH:31]=[N:32][CH:33]=[C:34]([O:36][CH2:37][CH3:38])[CH:35]=1)([CH3:25])([CH3:24])[CH3:23]"]}
{"input": "C1CCOC1.CC1=C(C(C)C(C)(C)C(=O)O)N(CC2=CC=C(Cl)C=C2)C2=CC=C(OCC3=CC=C4C=CC=CC4=C3)C=C12.CO.Cl.[Li+].[OH-]", "output": "CC1=C(CC(C)(C)C(=O)O)N(CC2=CC=C(Cl)C=C2)C2=CC=C(OCC3=CC=C4C=CC=CC4=C3)C=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[CH:2]([C:9]1[N:10]([CH2:31][C:32]2[CH:37]=[CH:36][C:35]([Cl:38])=[CH:34][CH:33]=2)[C:11]2[C:16]([C:17]=1[CH3:18])=[CH:15][C:14]([O:19][CH2:20][C:21]1[CH:30]=[CH:29][C:28]3[C:23](=[CH:24][CH:25]=[CH:26][CH:27]=3)[CH:22]=1)=[CH:13][CH:12]=2)[C:3]([CH3:8])([CH3:7])[C:4]([OH:6])=[O:5].C1COCC1.[Li+].[OH-].Cl>CO>[Cl:38][C:35]1[CH:36]=[CH:37][C:32]([CH2:31][N:10]2[C:11]3[C:16](=[CH:15][C:14]([O:19][CH2:20][C:21]4[CH:30]=[CH:29][C:28]5[C:23](=[CH:24][CH:25]=[CH:26][CH:27]=5)[CH:22]=4)=[CH:13][CH:12]=3)[C:17]([CH3:18])=[C:9]2[CH2:2][C:3]([CH3:7])([CH3:8])[C:4]([OH:6])=[O:5])=[CH:33][CH:34]=1"]}
{"input": "COC(=O)C1(CC2=CC=CC(C)=C2)CCNCC1.Cl.N#CC1=CC=C(CN2C=NC=C2C(=O)O)C=C1.N#CC1=CC=C(CN2C=NC=C2CC(=O)O)C=C1.[Cl-].[Li+]", "output": "COC(=O)C1(CC2=CC=CC(C)=C2)CCN(C(=O)C2=CN=CN2CC2=CC=C(C#N)C=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[CH3:2][C:3]1[CH:4]=[C:5]([CH:17]=[CH:18][CH:19]=1)[CH2:6][C:7]1([C:13]([O:15][CH3:16])=[O:14])[CH2:12][CH2:11][NH:10][CH2:9][CH2:8]1.C(C1C=CC(CN2C(CC(O)=O)=CN=C2)=CC=1)#N.[Cl-].[Li+].[C:40]([C:42]1[CH:56]=[CH:55][C:45]([CH2:46][N:47]2[C:51]([C:52](O)=[O:53])=[CH:50][N:49]=[CH:48]2)=[CH:44][CH:43]=1)#[N:41]>>[C:40]([C:42]1[CH:56]=[CH:55][C:45]([CH2:46][N:47]2[C:51]([C:52]([N:10]3[CH2:9][CH2:8][C:7]([CH2:6][C:5]4[CH:17]=[CH:18][CH:19]=[C:3]([CH3:2])[CH:4]=4)([C:13]([O:15][CH3:16])=[O:14])[CH2:12][CH2:11]3)=[O:53])=[CH:50][N:49]=[CH:48]2)=[CH:44][CH:43]=1)#[N:41]"]}
{"input": "C#CCCCC.CNC1=NC2=C(N)N=C(I)N=C2N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "output": "CCCCC#CC1=NC(N)=C2N=C(NC)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["I[C:2]1[N:3]=[C:4]([NH2:22])[C:5]2[N:6]=[C:7]([NH:20][CH3:21])[N:8]([C:18]=2[N:19]=1)[C@@H:9]1[O:17][C@H:14]([CH2:15][OH:16])[C@@H:12]([OH:13])[C@H:10]1[OH:11].[CH:23]#[C:24][CH2:25][CH2:26][CH2:27][CH3:28]>>[C:23]([C:2]1[N:3]=[C:4]([NH2:22])[C:5]2[N:6]=[C:7]([NH:20][CH3:21])[N:8]([C:18]=2[N:19]=1)[C@@H:9]1[O:17][C@H:14]([CH2:15][OH:16])[C@@H:12]([OH:13])[C@H:10]1[OH:11])#[C:24][CH2:25][CH2:26][CH2:27][CH3:28]"]}
{"input": "CCO.NN.O.O=C1C2=CC=CC=C2C(=O)N1CCCSC1=NC=CO1", "output": "NCCCSC1=NC=CO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O.NN.C1(=O)[N:8]([CH2:9][CH2:10][CH2:11][S:12][C:13]2[O:14][CH:15]=[CH:16][N:17]=2)C(=O)C2=CC=CC=C12>C(O)C>[NH2:8][CH2:9][CH2:10][CH2:11][S:12][C:13]1[O:14][CH:15]=[CH:16][N:17]=1"]}
{"input": "CC(C)(C=O)OC1CCCCO1.CCOC(C)=O.ClCCl.Cl[Ti](Cl)(Cl)Cl.NC1=CN=C(Cl)N=C1Cl.O=C([O-])O.[BH3-]C#N.[Na+]", "output": "CC(C)(O)CNC1=CN=C(Cl)N=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[N:7]=[C:6]([Cl:8])[C:5]([NH2:9])=[CH:4][N:3]=1.[CH3:10][C:11]([O:15]C1CCCCO1)([CH3:14])[CH:12]=O.C([BH3-])#N.[Na+].C([O-])(O)=O.[Na+]>ClCCl.[Ti](Cl)(Cl)(Cl)Cl.CCOC(C)=O>[Cl:1][C:2]1[N:7]=[C:6]([Cl:8])[C:5]([NH:9][CH2:10][C:11]([CH3:14])([OH:15])[CH3:12])=[CH:4][N:3]=1"]}
{"input": "CCOC(=O)C1=C(C#N)N(C2=CC=C(Cl)C=C2C(F)(F)F)N=C1.CN.CN(C)C=O", "output": "CNC(=O)C1=C(C#N)N(C2=CC=C(Cl)C=C2C(F)(F)F)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[N:7]([C:8]2[CH:13]=[CH:12][C:11]([Cl:14])=[CH:10][C:9]=2[C:15]([F:18])([F:17])[F:16])[N:6]=[CH:5][C:4]=1[C:19]([O:21]CC)=O)#[N:2].[CH3:24][NH2:25]>CN(C=O)C>[C:1]([C:3]1[N:7]([C:8]2[CH:13]=[CH:12][C:11]([Cl:14])=[CH:10][C:9]=2[C:15]([F:17])([F:18])[F:16])[N:6]=[CH:5][C:4]=1[C:19]([NH:25][CH3:24])=[O:21])#[N:2]"]}
{"input": "CCN=C=NCCN(C)C.CCOC(=O)CC1=CC=C(N)C(Cl)=C1.Cl.ClCCl.O.O=C(O)C1=CC(OCC2=CC=CC(Cl)=C2)=CC=C1Cl", "output": "CCOC(=O)CC1=CC=C(NC(=O)C2=CC(OCC3=CC=CC(Cl)=C3)=CC=C2Cl)C(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:10]=[CH:9][C:8]([O:11][CH2:12][C:13]2[CH:18]=[CH:17][CH:16]=[C:15]([Cl:19])[CH:14]=2)=[CH:7][C:3]=1[C:4]([OH:6])=O.Cl.CN(C)CCN=C=NCC.[NH2:31][C:32]1[CH:37]=[CH:36][C:35]([CH2:38][C:39]([O:41][CH2:42][CH3:43])=[O:40])=[CH:34][C:33]=1[Cl:44]>ClCCl.O>[Cl:44][C:33]1[CH:34]=[C:35]([CH2:38][C:39]([O:41][CH2:42][CH3:43])=[O:40])[CH:36]=[CH:37][C:32]=1[NH:31][C:4]([C:3]1[CH:7]=[C:8]([O:11][CH2:12][C:13]2[CH:18]=[CH:17][CH:16]=[C:15]([Cl:19])[CH:14]=2)[CH:9]=[CH:10][C:2]=1[Cl:1])=[O:6]"]}
{"input": "CCC1=CC=C(CO)C=C1F.N#CC1=CC=NC(N2N=CC=C2O)=C1", "output": "CCC1=CC=C(COC2=CC=NN2C2=CC(C#N)=CC=N2)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[N:6]([C:7]2[CH:12]=[C:11]([C:13]#[N:14])[CH:10]=[CH:9][N:8]=2)[N:5]=[CH:4][CH:3]=1.[CH2:15]([C:17]1[CH:22]=[CH:21][C:20]([CH2:23]O)=[CH:19][C:18]=1[F:25])[CH3:16]>>[CH2:15]([C:17]1[CH:22]=[CH:21][C:20]([CH2:23][O:1][C:2]2[N:6]([C:7]3[CH:12]=[C:11]([C:13]#[N:14])[CH:10]=[CH:9][N:8]=3)[N:5]=[CH:4][CH:3]=2)=[CH:19][C:18]=1[F:25])[CH3:16]"]}
{"input": "CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=CC(F)=CC=C2Br)C1=O.FC1=CC=C(Cl)C(CBr)=C1", "output": "CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=CC(F)=CC=C2Cl)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C@@H:2]1[CH2:7][CH2:6][CH2:5][N:4]([C:8]2[N:13]([CH2:14][C:15]3[CH:20]=[C:19]([F:21])[CH:18]=[CH:17][C:16]=3Br)[C:12](=[O:23])[N:11]([CH3:24])[C:10](=[O:25])[CH:9]=2)[CH2:3]1.[Cl:26]C1C=CC(F)=CC=1CBr>>[NH2:1][C@@H:2]1[CH2:7][CH2:6][CH2:5][N:4]([C:8]2[N:13]([CH2:14][C:15]3[CH:20]=[C:19]([F:21])[CH:18]=[CH:17][C:16]=3[Cl:26])[C:12](=[O:23])[N:11]([CH3:24])[C:10](=[O:25])[CH:9]=2)[CH2:3]1"]}
{"input": "C1CCOC1.C=CC(=O)OC.CC(C)(C)[O-].CC1=NC=C(CC#N)C=N1.[K+]", "output": "COC(=O)C1=C(O)CCC(C#N)(C2=CN=C(C)N=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[N:7]=[CH:6][C:5]([CH2:8][C:9]#[N:10])=[CH:4][N:3]=1.[C:11](OC)(=[O:14])[CH:12]=[CH2:13].CC([O-:21])(C)C.[K+].[CH2:23]1[CH2:27][O:26][CH2:25][CH2:24]1>>[C:9]([C:8]1([C:5]2[CH:4]=[N:3][C:2]([CH3:1])=[N:7][CH:6]=2)[CH2:24][C:23]([C:27]([O:26][CH3:25])=[O:21])=[C:11]([OH:14])[CH2:12][CH2:13]1)#[N:10]"]}
{"input": "C=CCOC(=O)NCCCCCCO.CCN(CC)CC.CS(=O)(=O)Cl.ClCCl.[Cl-].[NH4+]", "output": "C=CCOC(=O)NCCCCCCOS(C)(=O)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][NH:8][C:9]([O:11][CH2:12][CH:13]=[CH2:14])=[O:10].CCN(CC)CC.[CH3:22][S:23](Cl)(=[O:25])=[O:24].[NH4+].[Cl-]>C(Cl)Cl>[CH3:22][S:23]([O:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][NH:8][C:9]([O:11][CH2:12][CH:13]=[CH2:14])=[O:10])(=[O:25])=[O:24]"]}
{"input": "CC1=CC(C(=O)N2CCC3(CC2)OC2=CC=CC=C2C2=C3C=NN2C)=CC=C1F.COC1=CC(S(=O)(=O)C(C)C)=CC=C1C(=O)N1CCC2(CC1)OC1=CC=CC=C1C1=C2C=NN1C", "output": "CC1=CC(C(=O)N2CCC3(CC2)OC2=CC=CC=C2C2=C3C=NN2C)=CC=C1S(C)(=O)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([S:4]([C:7]1[CH:12]=[CH:11][C:10]([C:13]([N:15]2[CH2:20][CH2:19][C:18]3([C:32]4[CH:31]=[N:30][N:29]([CH3:33])[C:28]=4[C:27]4[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=4[O:21]3)[CH2:17][CH2:16]2)=[O:14])=[C:9](OC)[CH:8]=1)(=[O:6])=[O:5])(C)C.F[C:37]1C=CC(C(N2CCC3(C4C=NN(C)C=4C4C=CC=CC=4O3)CC2)=O)=CC=1C>>[CH3:33][N:29]1[C:28]2[C:27]3[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=3[O:21][C:18]3([CH2:19][CH2:20][N:15]([C:13]([C:10]4[CH:11]=[CH:12][C:7]([S:4]([CH3:1])(=[O:5])=[O:6])=[C:8]([CH3:37])[CH:9]=4)=[O:14])[CH2:16][CH2:17]3)[C:32]=2[CH:31]=[N:30]1"]}
{"input": "CCOC(=O)C1=CC(C2CC2)=NC2=C1C(C)=NN2C1CCCCC1.[Na+].[OH-]", "output": "CC1=NN(C2CCCCC2)C2=NC(C3CC3)=CC(C(=O)O)=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([C:4]2[CH:5]=[C:6]([C:20]([O:22]CC)=[O:21])[C:7]3[C:12]([CH3:13])=[N:11][N:10]([CH:14]4[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]4)[C:8]=3[N:9]=2)[CH2:3][CH2:2]1.[OH-].[Na+]>>[CH:14]1([N:10]2[C:8]3[N:9]=[C:4]([CH:1]4[CH2:2][CH2:3]4)[CH:5]=[C:6]([C:20]([OH:22])=[O:21])[C:7]=3[C:12]([CH3:13])=[N:11]2)[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1"]}
{"input": "CCCCCCCCBr.OC1=CC=C(C2=NC(C3=CC=CC=C3)=C(C3=CC=CC=C3)N2)C=C1", "output": "CCCCCCCCOC1=CC=C(C2=NC(C3=CC=CC=C3)=C(C3=CC=CC=C3)N2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[NH:9][C:10]([C:19]3[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=3)=[C:11]([C:13]3[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=3)[N:12]=2)=[CH:4][CH:3]=1.Br[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH3:33]>>[CH2:26]([O:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[NH:12][C:11]([C:13]3[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=3)=[C:10]([C:19]3[CH:20]=[CH:21][CH:22]=[CH:23][CH:24]=3)[N:9]=2)=[CH:6][CH:7]=1)[CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH3:33]"]}
{"input": "C1CCOC1.CCOC(=O)CC1=CC(F)=C(N2C(=O)C3=C(C2=O)C(OCC)=C2C=CC=CC2=C3OCC)C(F)=C1.CO.[BH4-].[Na+]", "output": "CCOC(=O)CC1=CC(F)=C(N2C(=O)C3=C(C(OCC)=C4C=CC=CC4=C3OCC)C2O)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]1[C:12]2[C:11](=[O:13])[N:10]([C:14]3[C:19]([F:20])=[CH:18][C:17]([CH2:21][C:22]([O:24][CH2:25][CH3:26])=[O:23])=[CH:16][C:15]=3[F:27])[C:9](=[O:28])[C:8]=2[C:7]([O:29][CH2:30][CH3:31])=[C:6]2[CH:32]=[CH:33][CH:34]=[CH:35][C:5]=12)[CH3:2].[BH4-].[Na+]>C1COCC1.CO>[CH2:30]([O:29][C:7]1[C:8]2[C:9](=[O:28])[N:10]([C:14]3[C:15]([F:27])=[CH:16][C:17]([CH2:21][C:22]([O:24][CH2:25][CH3:26])=[O:23])=[CH:18][C:19]=3[F:20])[CH:11]([OH:13])[C:12]=2[C:4]([O:3][CH2:1][CH3:2])=[C:5]2[CH:35]=[CH:34][CH:33]=[CH:32][C:6]=12)[CH3:31]"]}
{"input": "COC1=CC([N+](=O)[O-])=CC=C1C1=NN(CCN)C=C1.O=C(O)C1=CC(C2=CC=CO2)=NN1", "output": "COC1=CC([N+](=O)[O-])=CC=C1C1=NN(CCNC(=O)C2=CC(C3=CC=CO3)=NN2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:8]=[C:7]([N+:9]([O-:11])=[O:10])[CH:6]=[CH:5][C:4]=1[C:12]1[CH:16]=[CH:15][N:14]([CH2:17][CH2:18][NH2:19])[N:13]=1.[O:20]1[CH:24]=[CH:23][CH:22]=[C:21]1[C:25]1[CH:29]=[C:28]([C:30](O)=[O:31])[NH:27][N:26]=1>>[O:20]1[CH:24]=[CH:23][CH:22]=[C:21]1[C:25]1[CH:29]=[C:28]([C:30]([NH:19][CH2:18][CH2:17][N:14]2[CH:15]=[CH:16][C:12]([C:4]3[CH:5]=[CH:6][C:7]([N+:9]([O-:11])=[O:10])=[CH:8][C:3]=3[O:2][CH3:1])=[N:13]2)=[O:31])[NH:27][N:26]=1"]}
{"input": "BrB(Br)Br.COC(C)(C)C.COC1=CC=C(F)C2=C1C1(CCCCC1)NC(=O)N2.ClCCl", "output": "O=C1NC2=C(F)C=CC(O)=C2C2(CCCCC2)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[CH:4][C:5]([O:18]C)=[C:6]2[C:11]=1[NH:10][C:9](=[O:12])[NH:8][C:7]12[CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]1.B(Br)(Br)Br>C(Cl)Cl.C(OC)(C)(C)C>[F:1][C:2]1[CH:3]=[CH:4][C:5]([OH:18])=[C:6]2[C:11]=1[NH:10][C:9](=[O:12])[NH:8][C:7]12[CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]1"]}
{"input": "CSC1=CC=C(/C=C/C2=NC(C)=CC(O)=N2)C=C1.O=P(Cl)(Cl)Cl", "output": "CSC1=CC=C(/C=C/C2=NC(C)=CC(Cl)=N2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[N:7]=[C:6](/[CH:8]=[CH:9]/[C:10]2[CH:15]=[CH:14][C:13]([S:16][CH3:17])=[CH:12][CH:11]=2)[N:5]=[C:4](O)[CH:3]=1.O=P(Cl)(Cl)[Cl:21]>>[Cl:21][C:4]1[CH:3]=[C:2]([CH3:1])[N:7]=[C:6](/[CH:8]=[CH:9]/[C:10]2[CH:15]=[CH:14][C:13]([S:16][CH3:17])=[CH:12][CH:11]=2)[N:5]=1"]}
{"input": "O=C(O)C1=CC=CC(S(=O)(=O)Cl)=C1.[NH4+].[OH-]", "output": "NS(=O)(=O)C1=CC=CC(C(=O)O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[S:2]([C:5]1[CH:6]=[C:7]([CH:11]=[CH:12][CH:13]=1)[C:8]([OH:10])=[O:9])(=[O:4])=[O:3].[OH-].[NH4+:15]>>[NH2:15][S:2]([C:5]1[CH:6]=[C:7]([CH:11]=[CH:12][CH:13]=1)[C:8]([OH:10])=[O:9])(=[O:4])=[O:3]"]}
{"input": "C#CC1=CC(Cl)=CC=C1OCC(=O)OC(C)(C)C.CC1=CC=C(NS(C)(=O)=O)C=C1Br", "output": "CC1=CC=C(NS(C)(=O)=O)C=C1C#CC1=CC(Cl)=CC=C1OCC(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:18])[CH2:7][O:8][C:9]1[CH:14]=[CH:13][C:12]([Cl:15])=[CH:11][C:10]=1[C:16]#[CH:17])([CH3:4])([CH3:3])[CH3:2].Br[C:20]1[CH:21]=[C:22]([NH:27][S:28]([CH3:31])(=[O:30])=[O:29])[CH:23]=[CH:24][C:25]=1[CH3:26]>>[C:1]([O:5][C:6](=[O:18])[CH2:7][O:8][C:9]1[CH:14]=[CH:13][C:12]([Cl:15])=[CH:11][C:10]=1[C:16]#[C:17][C:20]1[CH:21]=[C:22]([NH:27][S:28]([CH3:31])(=[O:30])=[O:29])[CH:23]=[CH:24][C:25]=1[CH3:26])([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "CC(C)(C)OC(=O)NCCCC(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCC1=CC=CC=C1.ClCCl.O=C([O-])O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+]", "output": "CC(C)(C)OC(=O)NCCCC1=NN=C([C@@H]2CC[C@@H]3CN2C(=O)N3OCC2=CC=CC=C2)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O(S(C(F)(F)F)(=O)=O)S(C(F)(F)F)(=O)=O.[CH2:16]([O:23][N:24]1[C:30](=[O:31])[N:29]2[CH2:32][C@H:25]1[CH2:26][CH2:27][C@H:28]2[C:33]([NH:35][NH:36][C:37](=O)[CH2:38][CH2:39][CH2:40][NH:41][C:42](=[O:48])[O:43][C:44]([CH3:47])([CH3:46])[CH3:45])=[O:34])[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1.C([O-])(O)=O.[Na+]>C(Cl)Cl>[CH2:16]([O:23][N:24]1[C:30](=[O:31])[N:29]2[CH2:32][C@H:25]1[CH2:26][CH2:27][C@H:28]2[C:33]1[O:34][C:37]([CH2:38][CH2:39][CH2:40][NH:41][C:42](=[O:48])[O:43][C:44]([CH3:46])([CH3:47])[CH3:45])=[N:36][N:35]=1)[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.COCCOC.NC1=CC=C(Br)C=C1F.O=C([O-])[O-].OB(O)C1=CC=C(F)C=C1F.[Na+]", "output": "NC1=CC=C(C2=CC=C(F)C=C2F)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][C:5]([NH2:8])=[C:4]([F:9])[CH:3]=1.[F:10][C:11]1[CH:16]=[C:15]([F:17])[CH:14]=[CH:13][C:12]=1B(O)O.C(=O)([O-])[O-].[Na+].[Na+]>COCCOC.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[F:9][C:4]1[CH:3]=[C:2]([C:14]2[CH:13]=[CH:12][C:11]([F:10])=[CH:16][C:15]=2[F:17])[CH:7]=[CH:6][C:5]=1[NH2:8]"]}
{"input": "CN(C)C=O.O=C([O-])[O-].O=CC1=CC=C(O)C(F)=C1.OCCBr.[K+]", "output": "O=CC1=CC=C(OCCO)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[OH:10])[CH:5]=[O:6].Br[CH2:12][CH2:13][OH:14].C(=O)([O-])[O-].[K+].[K+]>CN(C=O)C>[F:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[O:10][CH2:12][CH2:13][OH:14])[CH:5]=[O:6]"]}
{"input": "CCOC(=O)C1=CC2=CC=C3C(=C2C=C1O)OC(N1C=CC=C1)=C(C#N)C3C1=CC=CC([N+](=O)[O-])=C1.CI.CN(C)C=O.O.O=C([O-])[O-].[K+]", "output": "CCOC(=O)C1=CC2=CC=C3C(=C2C=C1OC)OC(N1C=CC=C1)=C(C#N)C3C1=CC=CC([N+](=O)[O-])=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH:4]([C:28]2[CH:33]=[CH:32][CH:31]=[C:30]([N+:34]([O-:36])=[O:35])[CH:29]=2)[C:5]2[CH:21]=[CH:20][C:19]3[C:14](=[CH:15][C:16]([OH:27])=[C:17]([C:22]([O:24][CH2:25][CH3:26])=[O:23])[CH:18]=3)[C:6]=2[O:7][C:8]=1[N:9]1[CH:13]=[CH:12][CH:11]=[CH:10]1)#[N:2].[C:37](=O)([O-])[O-].[K+].[K+].CI.O>CN(C=O)C>[C:1]([C:3]1[CH:4]([C:28]2[CH:33]=[CH:32][CH:31]=[C:30]([N+:34]([O-:36])=[O:35])[CH:29]=2)[C:5]2[CH:21]=[CH:20][C:19]3[C:14](=[CH:15][C:16]([O:27][CH3:37])=[C:17]([C:22]([O:24][CH2:25][CH3:26])=[O:23])[CH:18]=3)[C:6]=2[O:7][C:8]=1[N:9]1[CH:10]=[CH:11][CH:12]=[CH:13]1)#[N:2]"]}
{"input": "NC1=CN=C2C=CSC2=C1.O.O=N[O-].O=S(=O)(O)O.[Na+]", "output": "OC1=CN=C2C=CSC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["N[C:2]1[CH:3]=[C:4]2[S:10][CH:9]=[CH:8][C:5]2=[N:6][CH:7]=1.S(=O)(=O)(O)[OH:12].N([O-])=O.[Na+]>O>[OH:12][C:2]1[CH:3]=[C:4]2[S:10][CH:9]=[CH:8][C:5]2=[N:6][CH:7]=1"]}
{"input": "C1CCOC1.COC(=O)C1=CC=C(Cl)C(N)=C1NCCCO.FC(F)(F)C1=CC(Cl)=CC=C1N=C=S", "output": "COC(=O)C1=CC=C(Cl)C(NC(=S)NC2=CC=C(Cl)C=C2C(F)(F)F)=C1NCCCO", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:3]([NH:13][CH2:14][CH2:15][CH2:16][OH:17])=[C:4]([CH:9]=[CH:10][C:11]=1[Cl:12])[C:5]([O:7][CH3:8])=[O:6].[Cl:18][C:19]1[CH:24]=[CH:23][C:22]([N:25]=[C:26]=[S:27])=[C:21]([C:28]([F:31])([F:30])[F:29])[CH:20]=1>O1CCCC1>[Cl:12][C:11]1[CH:10]=[CH:9][C:4]([C:5]([O:7][CH3:8])=[O:6])=[C:3]([NH:13][CH2:14][CH2:15][CH2:16][OH:17])[C:2]=1[NH:1][C:26](=[S:27])[NH:25][C:22]1[CH:23]=[CH:24][C:19]([Cl:18])=[CH:20][C:21]=1[C:28]([F:29])([F:30])[F:31]"]}
{"input": "CC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1B(O)O.CON(C)C(=O)C1=NC(C2=CC=C(Cl)C(Cl)=C2)=CN=C1N", "output": "CON(C)C(=O)C1=NC(C2=CC(S(=O)(=O)N3CCOCC3)=CC=C2C)=CN=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][N:3]([CH3:21])[C:4]([C:6]1[C:11]([NH2:12])=[N:10][CH:9]=[C:8](C2C=CC(Cl)=C(Cl)C=2)[N:7]=1)=[O:5].[CH3:22][C:23]1[CH:28]=[CH:27][C:26]([S:29]([N:32]2[CH2:37][CH2:36][O:35][CH2:34][CH2:33]2)(=[O:31])=[O:30])=[CH:25][C:24]=1B(O)O>>[CH3:1][O:2][N:3]([CH3:21])[C:4]([C:6]1[C:11]([NH2:12])=[N:10][CH:9]=[C:8]([C:24]2[CH:25]=[C:26]([S:29]([N:32]3[CH2:37][CH2:36][O:35][CH2:34][CH2:33]3)(=[O:31])=[O:30])[CH:27]=[CH:28][C:23]=2[CH3:22])[N:7]=1)=[O:5]"]}
{"input": "N#CC1=CC(O)=CC(C(F)(F)F)=C1.O=CC1=CC=C(F)C(C(F)(F)F)=C1", "output": "N#CC1=CC(OC2=CC=C(C=O)C=C2C(F)(F)F)=CC(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8]([C:10]([F:13])([F:12])[F:11])[CH:9]=1)[C:5]#[N:6].F[C:15]1[CH:22]=[CH:21][C:18]([CH:19]=[O:20])=[CH:17][C:16]=1[C:23]([F:26])([F:25])[F:24]>>[CH:19]([C:18]1[CH:21]=[CH:22][C:15]([O:1][C:2]2[CH:3]=[C:4]([CH:7]=[C:8]([C:10]([F:11])([F:12])[F:13])[CH:9]=2)[C:5]#[N:6])=[C:16]([C:23]([F:24])([F:25])[F:26])[CH:17]=1)=[O:20]"]}
{"input": "CC(C)C[Al+]CC(C)C.COC1=CC=CC([C@@H](C)N)=C1.N#CC=CC1=CC=CC=C1.[BH4-].[H-].[Na+]", "output": "COC1=CC=CC([C@@H](C)NCC=CC2=CC=CC=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1](#[N:10])[CH:2]=[CH:3][C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.[H-].C([Al+]CC(C)C)C(C)C.[CH3:21][O:22][C:23]1[CH:24]=[C:25]([C@H:29](N)[CH3:30])[CH:26]=[CH:27][CH:28]=1.[BH4-].[Na+]>>[C:4]1([CH:3]=[CH:2][CH2:1][NH:10][C@@H:29]([C:25]2[CH:26]=[CH:27][CH:28]=[C:23]([O:22][CH3:21])[CH:24]=2)[CH3:30])[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1"]}
{"input": "CN1N=CC(N)=C1OC1CCN(C(=O)OC(C)(C)C)CC1.NC1=CC=C(Br)N=C1C(=O)O.OB(O)C1=CC=CC=C1F", "output": "CN1N=CC(NC(=O)C2=NC(C3=CC=CC=C3F)=CC=C2N)=C1OC1CCNCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:3]=[N:4][N:5]([CH3:21])[C:6]=1[O:7][CH:8]1[CH2:13][CH2:12][N:11](C(OC(C)(C)C)=O)[CH2:10][CH2:9]1.[NH2:22][C:23]1[C:24]([C:30]([OH:32])=O)=[N:25][C:26](Br)=[CH:27][CH:28]=1.[F:33][C:34]1[CH:39]=[CH:38][CH:37]=[CH:36][C:35]=1B(O)O>>[NH2:22][C:23]1[C:24]([C:30]([NH:1][C:2]2[CH:3]=[N:4][N:5]([CH3:21])[C:6]=2[O:7][CH:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)=[O:32])=[N:25][C:26]([C:35]2[CH:36]=[CH:37][CH:38]=[CH:39][C:34]=2[F:33])=[CH:27][CH:28]=1"]}
{"input": "CC(C)N(CC[C@H](C1=CC=CC=C1)C1=CC(CCO)=CC=C1OCC1=CC=CC=C1)C(C)C.CCN(C(C)C)C(C)C.CS(=O)(=O)Cl.ClCCl", "output": "CC(C)N(CC[C@H](C1=CC=CC=C1)C1=CC(CCOS(C)(=O)=O)=CC=C1OCC1=CC=CC=C1)C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][CH2:16][OH:17])=[CH:11][C:10]=1[C@@H:18]([C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1)[CH2:19][CH2:20][N:21]([CH:25]([CH3:27])[CH3:26])[CH:22]([CH3:24])[CH3:23])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(N(CC)C(C)C)(C)C.[CH3:43][S:44](Cl)(=[O:46])=[O:45]>ClCCl>[CH3:43][S:44]([O:17][CH2:16][CH2:15][C:12]1[CH:13]=[CH:14][C:9]([O:8][CH2:1][C:2]2[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=2)=[C:10]([C@@H:18]([C:28]2[CH:29]=[CH:30][CH:31]=[CH:32][CH:33]=2)[CH2:19][CH2:20][N:21]([CH:25]([CH3:26])[CH3:27])[CH:22]([CH3:23])[CH3:24])[CH:11]=1)(=[O:46])=[O:45]"]}
{"input": "C1=CC=[NH+]C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1=CC=CC=C1.O=CC1=COC=C1.OCCO", "output": "C1=CC(C2OCCO2)=CO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[CH:5]=[CH:4][C:3]([CH:6]=[O:7])=[CH:2]1.[CH2:8](O)[CH2:9][OH:10]>C1(C)C=CC=CC=1.C1(C)C=CC(S([O-])(=O)=O)=CC=1.[NH+]1C=CC=CC=1>[O:1]1[CH:5]=[CH:4][C:3]([CH:6]2[O:10][CH2:9][CH2:8][O:7]2)=[CH:2]1"]}
{"input": "CC1=CC=CC=C1.CCC1=CC=CC=C1N.O=S(=O)(O)O.OCC(O)CO.[I-].[Na+].[OH-]", "output": "CCC1=CC=CC2=CC=CN=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:3]1[CH:9]=[CH:8][CH:7]=[CH:6][C:4]=1[NH2:5])[CH3:2].O[CH2:11][CH:12]([CH2:14]O)O.[OH-].[Na+]>S(=O)(=O)(O)O.C1(C)C=CC=CC=1.[I-].[Na+]>[CH2:1]([C:3]1[CH:9]=[CH:8][CH:7]=[C:6]2[C:4]=1[N:5]=[CH:14][CH:12]=[CH:11]2)[CH3:2]"]}
{"input": "CC(=O)N(C)C.CN(C)C1=CC=CC=N1.COC(=O)Cl.N#CC1=CC(Cl)=CC=C1N.O", "output": "COC(=O)NC1=CC=C(Cl)C=C1C#N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:9]=[CH:8][C:7]([Cl:10])=[CH:6][C:3]=1[C:4]#[N:5].CN(C1C=CC=CN=1)C.[C:20](Cl)(=[O:23])[O:21][CH3:22].O>CN(C)C(=O)C>[Cl:10][C:7]1[CH:8]=[CH:9][C:2]([NH:1][C:20](=[O:23])[O:21][CH3:22])=[C:3]([C:4]#[N:5])[CH:6]=1"]}
{"input": "CC(=O)NC1=CC=C(N)C=C1.CC(=O)NC1=CC=C(N=NC2=CC=C(NC(C)=O)C=C2)C=C1.CC(=O)O.O.OB(O)O.[Na+].[O-]B1OO1", "output": "NC1=CC=C(N=NC2=CC=C(N)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["NC1C=CC(NC(=O)C)=CC=1.B1([O-])OO1.O.O.O.O.[Na+].B(O)(O)O.C([NH:28][C:29]1[CH:34]=[CH:33][C:32]([N:35]=[N:36][C:37]2[CH:42]=[CH:41][C:40]([NH:43]C(=O)C)=[CH:39][CH:38]=2)=[CH:31][CH:30]=1)(=O)C>C(O)(=O)C>[NH2:43][C:40]1[CH:39]=[CH:38][C:37]([N:36]=[N:35][C:32]2[CH:33]=[CH:34][C:29]([NH2:28])=[CH:30][CH:31]=2)=[CH:42][CH:41]=1"]}
{"input": "CC(C)S.CN(C)C=O.O.O=C([O-])[O-].O=C1C2=CC=C(F)N=C2OCCN1CC1=CC=CC=C1.[K+]", "output": "CC(C)SC1=CC=C2C(=O)N(CC3=CC=CC=C3)CCOC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:8]1[C:14](=[O:15])[C:13]2[CH:16]=[CH:17][C:18](F)=[N:19][C:12]=2[O:11][CH2:10][CH2:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:21][CH:22]([SH:24])[CH3:23].C(=O)([O-])[O-].[K+].[K+].CN(C=O)C>O>[CH2:1]([N:8]1[C:14](=[O:15])[C:13]2[CH:16]=[CH:17][C:18]([S:24][CH:22]([CH3:23])[CH3:21])=[N:19][C:12]=2[O:11][CH2:10][CH2:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "C1CCOC1.CC1=NC=C(Br)N1C.COC1=NC2=CC=C(C(=O)C3=CN=C(C)N3C)C=C2C(Cl)=C1CC1=CC=C(F)C=C1.[Li]CCCC", "output": "COC1=NC2=CC=C(C(O)(C3=CN=C(C)N3C)C3=CN=C(C)N3C)C=C2C(Cl)=C1CC1=CC=C(F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Li]CCCC.Br[C:7]1[N:11]([CH3:12])[C:10]([CH3:13])=[N:9][CH:8]=1.[Cl:14][C:15]1[C:24]2[C:19](=[CH:20][CH:21]=[C:22]([C:25]([C:27]3[N:31]([CH3:32])[C:30]([CH3:33])=[N:29][CH:28]=3)=[O:26])[CH:23]=2)[N:18]=[C:17]([O:34][CH3:35])[C:16]=1[CH2:36][C:37]1[CH:42]=[CH:41][C:40]([F:43])=[CH:39][CH:38]=1>C1COCC1>[Cl:14][C:15]1[C:24]2[C:19](=[CH:20][CH:21]=[C:22]([C:25]([C:27]3[N:31]([CH3:32])[C:30]([CH3:33])=[N:29][CH:28]=3)([C:7]3[N:11]([CH3:12])[C:10]([CH3:13])=[N:9][CH:8]=3)[OH:26])[CH:23]=2)[N:18]=[C:17]([O:34][CH3:35])[C:16]=1[CH2:36][C:37]1[CH:38]=[CH:39][C:40]([F:43])=[CH:41][CH:42]=1"]}
{"input": "CC(=O)Cl.CCN(C(C)C)C(C)C.COC1=CC=C(C(=O)N2C3=CC=CC=C3[C@H](NC3=CC=NC=C3)C[C@@H]2C)C=C1.ClCCl", "output": "COC1=CC=C(C(=O)N2C3=CC=CC=C3[C@H](N(C(C)=O)C3=CC=NC=C3)C[C@@H]2C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:28]=[CH:27][C:6]([C:7]([N:9]2[C:18]3[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=3)[C@H:12]([NH:19][C:20]3[CH:25]=[CH:24][N:23]=[CH:22][CH:21]=3)[CH2:11][C@@H:10]2[CH3:26])=[O:8])=[CH:5][CH:4]=1.C(N(C(C)C)CC)(C)C.[C:38](Cl)(=[O:40])[CH3:39]>C(Cl)Cl>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([C:7]([N:9]2[C:18]3[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=3)[C@H:12]([N:19]([C:20]3[CH:21]=[CH:22][N:23]=[CH:24][CH:25]=3)[C:38](=[O:40])[CH3:39])[CH2:11][C@@H:10]2[CH3:26])=[O:8])=[CH:27][CH:28]=1"]}
{"input": "ClCCC1=CC=CC=C1.OC1=CC=C(Cl)C=C1C(O)(CN1C=CN=C1)C1CC1", "output": "OC(CN1C=CN=C1)(C1=CC(Cl)=CC=C1OCCC1=CC=CC=C1)C1CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([OH:8])=[C:4]([C:9]([CH:17]2[CH2:19][CH2:18]2)([OH:16])[CH2:10][N:11]2[CH:15]=[CH:14][N:13]=[CH:12]2)[CH:3]=1.[CH2:20](Cl)[CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1>>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([O:8][CH2:20][CH2:21][C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)=[C:4]([C:9]([CH:17]2[CH2:19][CH2:18]2)([OH:16])[CH2:10][N:11]2[CH:15]=[CH:14][N:13]=[CH:12]2)[CH:3]=1"]}
{"input": "C=CC(=O)OC(C)(C)C.CC(=O)[O-].CC(C)(C)OC(=O)N1CCC2(CC1)CC1=CC(Br)=CN=C1NC2=O.CC1=CC=CC=C1P(C1=CC=CC=C1C)C1=CC=CC=C1C.CCC#N.CCN(C(C)C)C(C)C.CN(C)C=O.[Pd+2]", "output": "CC(C)(C)OC(=O)/C=C/C1=CN=C2NC(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)CC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([CH3:9])([CH3:8])[CH3:7])(=[O:4])[CH:2]=[CH2:3].C(N(C(C)C)CC)(C)C.CC1C=CC=CC=1P(C1C=CC=CC=1C)C1C=CC=CC=1C.Br[C:42]1[CH:43]=[C:44]2[C:61](=[N:62][CH:63]=1)[NH:60][C:59](=[O:64])[C:46]1([CH2:51][CH2:50][N:49]([C:52]([O:54][C:55]([CH3:58])([CH3:57])[CH3:56])=[O:53])[CH2:48][CH2:47]1)[CH2:45]2>C(#N)CC.CN(C)C=O.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[C:6]([O:5][C:1](=[O:4])/[CH:2]=[CH:3]/[C:42]1[CH:43]=[C:44]2[C:61](=[N:62][CH:63]=1)[NH:60][C:59](=[O:64])[C:46]1([CH2:51][CH2:50][N:49]([C:52]([O:54][C:55]([CH3:56])([CH3:57])[CH3:58])=[O:53])[CH2:48][CH2:47]1)[CH2:45]2)([CH3:9])([CH3:8])[CH3:7]"]}
{"input": "CCCC[N+](CCCC)(CCCC)CCCC.CCN(CC)CC.CCOC(C)=O.CCOC[C@@H](CO)NC(=O)OC(C)(C)C.CS(=O)(=O)Cl.ClCCl.[I-].[N-]=[N+]=[N-].[Na+]", "output": "CCOC[C@@H](CN=[N+]=[N-])NC(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CS(Cl)(=O)=O.[CH2:6]([O:8][CH2:9][C@H:10]([NH:13][C:14](=[O:20])[O:15][C:16]([CH3:19])([CH3:18])[CH3:17])[CH2:11]O)[CH3:7].CCN(CC)CC.[N-:28]=[N+:29]=[N-:30].[Na+]>C(Cl)Cl.CCOC(C)=O.[I-].C([N+](CCCC)(CCCC)CCCC)CCC>[N:28]([CH2:11][C@@H:10]([NH:13][C:14](=[O:20])[O:15][C:16]([CH3:19])([CH3:18])[CH3:17])[CH2:9][O:8][CH2:6][CH3:7])=[N+:29]=[N-:30]"]}
{"input": "CC(=O)C(C)Cl.CC(C)(C)C1=CC(S)=CC(C(C)(C)C)=C1O.CCN(CC)CC.CCOCC", "output": "CC(=O)C(C)SC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]([C:5]1[CH:10]=[C:9]([SH:11])[CH:8]=[C:7]([C:12]([CH3:15])([CH3:14])[CH3:13])[C:6]=1[OH:16])([CH3:4])[CH3:3].Cl[CH:18]([CH3:22])[C:19](=[O:21])[CH3:20].C(N(CC)CC)C>C(OCC)C>[CH3:4][C:2]([C:5]1[CH:10]=[C:9]([S:11][CH:18]([CH3:22])[C:19](=[O:21])[CH3:20])[CH:8]=[C:7]([C:12]([CH3:15])([CH3:14])[CH3:13])[C:6]=1[OH:16])([CH3:1])[CH3:3]"]}
{"input": "C1=CC=NC=C1.CC1=CC=CC=C1.O=S(Cl)Cl.OC(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F", "output": "FC(F)(F)C(Cl)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:34])([F:33])[CH:3]([O:5][CH2:6][CH2:7][C:8]([F:32])([F:31])[C:9]([F:30])([F:29])[C:10]([F:28])([F:27])[C:11]([F:26])([F:25])[C:12]([F:24])([F:23])[C:13]([F:22])([F:21])[C:14]([F:20])([F:19])[C:15]([F:18])([F:17])[F:16])O.S(Cl)([Cl:37])=O.N1C=CC=CC=1>C1(C)C=CC=CC=1>[Cl:37][CH:3]([O:5][CH2:6][CH2:7][C:8]([F:32])([F:31])[C:9]([F:30])([F:29])[C:10]([F:28])([F:27])[C:11]([F:26])([F:25])[C:12]([F:24])([F:23])[C:13]([F:22])([F:21])[C:14]([F:20])([F:19])[C:15]([F:18])([F:17])[F:16])[C:2]([F:34])([F:33])[F:1]"]}
{"input": "CC#N.CC(C)(C)OC(=O)N1CCN(C2=CC=C(C=O)C=C2)CC1.CC1=CC(N)=NN1.N#CCC(=O)C1=C(F)C=CC(F)=C1F", "output": "CC1=NNC2=C1C(C1=CC=C(N3CCN(C(=O)OC(C)(C)C)CC3)C=C1)C(C#N)=C(C1=C(F)C=CC(F)=C1F)N2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O=[C:2]([C:6]1[C:11]([F:12])=[CH:10][CH:9]=[C:8]([F:13])[C:7]=1[F:14])[CH2:3][C:4]#[N:5].[CH:15]([C:17]1[CH:22]=[CH:21][C:20]([N:23]2[CH2:28][CH2:27][N:26]([C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])[CH2:25][CH2:24]2)=[CH:19][CH:18]=1)=O.[NH2:36][C:37]1[CH:41]=[C:40]([CH3:42])[NH:39][N:38]=1>C(#N)C>[C:4]([C:3]1[CH:15]([C:17]2[CH:22]=[CH:21][C:20]([N:23]3[CH2:28][CH2:27][N:26]([C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])[CH2:25][CH2:24]3)=[CH:19][CH:18]=2)[C:41]2[C:40]([CH3:42])=[N:39][NH:38][C:37]=2[NH:36][C:2]=1[C:6]1[C:11]([F:12])=[CH:10][CH:9]=[C:8]([F:13])[C:7]=1[F:14])#[N:5]"]}
{"input": "BrC1=CC=CC2=CN=CC=C12.CC(=O)OC(C)=O.CCO.COCCOC.CSC1=CC=C(B(O)O)C=C1.ClCCl.Cl[Pd](Cl)([PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O.O=C(OO)C1=CC=CC(Cl)=C1.O=C([O-])[O-].O=C1NC=CC2=C(Br)C=CC=C12.[K+].[O-][N+]1=CC=C2C(Br)=CC=CC2=C1", "output": "CSC1=CC=C(C2=CC=CC3=C2C=CNC3=O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["BrC1C=CC=C2C=1C=CN=C2.O.ClC1C=C(C=CC=1)C(OO)=O.BrC1C=CC=C2C=1C=C[N+]([O-])=C2.Br[C:37]1[CH:46]=[CH:45][CH:44]=[C:43]2[C:38]=1[CH:39]=[CH:40][NH:41][C:42]2=[O:47].[CH3:48][S:49][C:50]1[CH:55]=[CH:54][C:53](B(O)O)=[CH:52][CH:51]=1.C(=O)([O-])[O-].[K+].[K+]>ClCCl.C(OC(=O)C)(=O)C.COCCOC.O.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.C(O)C>[CH3:48][S:49][C:50]1[CH:55]=[CH:54][C:53]([C:37]2[CH:46]=[CH:45][CH:44]=[C:43]3[C:38]=2[CH:39]=[CH:40][NH:41][C:42]3=[O:47])=[CH:52][CH:51]=1"]}
{"input": "Cl.N[C@H]1CCC[C@@H]1NC1=CC=C(C(F)(F)F)C=N1.O=C(N[C@H]1CCC[C@@H]1NC1=CC=C(C(F)(F)F)C=N1)C1=CC(Cl)=CC=C1N1N=CC=N1.O=C(O)C1=CC=CC(F)=C1N1N=CC=N1", "output": "O=C(N[C@H]1CCC[C@@H]1NC1=CC=C(C(F)(F)F)C=N1)C1=CC=CC(F)=C1N1N=CC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:3]=[CH:4][C:5]([N:27]2[N:31]=[CH:30][CH:29]=[N:28]2)=[C:6]([CH:26]=1)[C:7]([NH:9][C@H:10]1[CH2:14][CH2:13][CH2:12][C@@H:11]1[NH:15][C:16]1[CH:21]=[CH:20][C:19]([C:22]([F:25])([F:24])[F:23])=[CH:18][N:17]=1)=[O:8].Cl.[F:33]C(F)(F)C1C=CC(N[C@H]2CCC[C@@H]2N)=NC=1.FC1C(N2N=CC=N2)=C(C=CC=1)C(O)=O>>[F:33][C:4]1[C:5]([N:27]2[N:28]=[CH:29][CH:30]=[N:31]2)=[C:6]([CH:26]=[CH:2][CH:3]=1)[C:7]([NH:9][C@H:10]1[CH2:14][CH2:13][CH2:12][C@@H:11]1[NH:15][C:16]1[CH:21]=[CH:20][C:19]([C:22]([F:24])([F:25])[F:23])=[CH:18][N:17]=1)=[O:8]"]}
{"input": "C(=C/C1=NN2C(=N1)C=CC1=NC=CC=C12)\\C1=CN=C2C=CC=CC2=N1.CO.[Na+].[OH-].[Pd]", "output": "C1=CC=C2N=C(CCC3=NN4C(=N3)C=CC3=NC=CC=C34)C=NC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[N:4]=[CH:3][C:2]=1/[CH:11]=[CH:12]/[C:13]1[N:25]=[C:16]2[CH:17]=[CH:18][C:19]3[C:24]([N:15]2[N:14]=1)=[CH:23][CH:22]=[CH:21][N:20]=3>[OH-].[Na+].CO.[Pd]>[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[N:4]=[CH:3][C:2]=1[CH2:11][CH2:12][C:13]1[N:25]=[C:16]2[CH:17]=[CH:18][C:19]3[C:24]([N:15]2[N:14]=1)=[CH:23][CH:22]=[CH:21][N:20]=3"]}
{"input": "CCOC(=O)C1(C2=CC=C(B3OC(C)(C)C(C)(C)O3)C=C2)CC1.COC1=CC(Br)=CC=C1C1=C(NC(=O)O[C@H](C)C2=CC=CC(C(F)(F)F)=C2)C(C)=NO1", "output": "CCOC(=O)C1(C2=CC=C(C3=CC=C(C4=C(NC(=O)O[C@H](C)C5=CC=CC(C(F)(F)F)=C5)C(C)=NO4)C(OC)=C3)C=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:31])([F:30])[C:3]1[CH:4]=[C:5]([C@H:9]([O:11][C:12](=[O:29])[NH:13][C:14]2[C:15]([CH3:28])=[N:16][O:17][C:18]=2[C:19]2[CH:24]=[CH:23][C:22](Br)=[CH:21][C:20]=2[O:26][CH3:27])[CH3:10])[CH:6]=[CH:7][CH:8]=1.[CH2:32]([O:34][C:35]([C:37]1([C:40]2[CH:45]=[CH:44][C:43](B3OC(C)(C)C(C)(C)O3)=[CH:42][CH:41]=2)[CH2:39][CH2:38]1)=[O:36])[CH3:33]>>[CH2:32]([O:34][C:35]([C:37]1([C:40]2[CH:45]=[CH:44][C:43]([C:22]3[CH:23]=[CH:24][C:19]([C:18]4[O:17][N:16]=[C:15]([CH3:28])[C:14]=4[NH:13][C:12]([O:11][C@@H:9]([C:5]4[CH:6]=[CH:7][CH:8]=[C:3]([C:2]([F:31])([F:30])[F:1])[CH:4]=4)[CH3:10])=[O:29])=[C:20]([O:26][CH3:27])[CH:21]=3)=[CH:42][CH:41]=2)[CH2:38][CH2:39]1)=[O:36])[CH3:33]"]}
{"input": "C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)O)C=C1.CCCC(C)(C)NC(N)=O.COC(=O)CC(=O)CBr.O", "output": "CCCC(C)(C)NC(=O)NC1=CC(=O)OC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3](=[O:9])[CH2:4][C:5]([CH2:7]Br)=O.[CH3:10][C:11]([NH:16][C:17]([NH2:19])=[O:18])([CH3:15])[CH2:12][CH2:13][CH3:14].O>C1C=CC=CC=1.C1(C)C=CC(S(O)(=O)=O)=CC=1>[CH3:10][C:11]([NH:16][C:17]([NH:19][C:5]1[CH2:7][O:2][C:3](=[O:9])[CH:4]=1)=[O:18])([CH3:15])[CH2:12][CH2:13][CH3:14]"]}
{"input": "CCI.CCNC1=NC2=CC=C(C3=CC=C4OCCN(C5=NC(C)=NC6=CC(O)=CC=C56)CC4=C3)C=C2N1", "output": "CCNC1=NC2=CC=C(C3=CC=C4OCCN(C5=NC(C)=NC6=CC(OCC)=CC=C56)CC4=C3)C=C2N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH:3][C:4]1[NH:8][C:7]2[CH:9]=[C:10]([C:13]3[CH:14]=[CH:15][C:16]4[O:22][CH2:21][CH2:20][N:19]([C:23]5[C:32]6[C:27](=[CH:28][C:29]([OH:33])=[CH:30][CH:31]=6)[N:26]=[C:25]([CH3:34])[N:24]=5)[CH2:18][C:17]=4[CH:35]=3)[CH:11]=[CH:12][C:6]=2[N:5]=1)[CH3:2].[CH2:36](I)[CH3:37]>>[CH2:1]([NH:3][C:4]1[NH:8][C:7]2[CH:9]=[C:10]([C:13]3[CH:14]=[CH:15][C:16]4[O:22][CH2:21][CH2:20][N:19]([C:23]5[C:32]6[C:27](=[CH:28][C:29]([O:33][CH2:36][CH3:37])=[CH:30][CH:31]=6)[N:26]=[C:25]([CH3:34])[N:24]=5)[CH2:18][C:17]=4[CH:35]=3)[CH:11]=[CH:12][C:6]=2[N:5]=1)[CH3:2]"]}
{"input": "C1CCOC1.C=CC[Mg]Br.COC1=C(C)C2=C(C(=O)OC2)C(O[Si](C)(C)C(C)(C)C)=C1CC=O.[Cl-].[NH4+]", "output": "C=C(C)C(O)CC1=C(OC)C(C)=C2COC(=O)C2=C1O[Si](C)(C)C(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si:1]([O:8][C:9]1[C:17]([CH2:18][CH:19]=[O:20])=[C:16]([O:21][CH3:22])[C:15]([CH3:23])=[C:14]2[C:10]=1[C:11](=[O:24])[O:12][CH2:13]2)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].[CH2:25]([Mg]Br)[CH:26]=[CH2:27].[Cl-].[NH4+]>C1COCC1>[Si:1]([O:8][C:9]1[C:17]([CH2:18][CH:19]([OH:20])[C:26]([CH3:27])=[CH2:25])=[C:16]([O:21][CH3:22])[C:15]([CH3:23])=[C:14]2[C:10]=1[C:11](=[O:24])[O:12][CH2:13]2)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2]"]}
{"input": "COC(=O)C1=CC=C([C@H](C)N)C=C1.Cl.O=C(O)C1=CC(Cl)=CN=C1CC1=CC=CC(Cl)=C1", "output": "COC(=O)C1=CC=C([C@H](C)NC(=O)C2=CC(Cl)=CN=C2CC2=CC=CC(Cl)=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[N:4][C:5]([CH2:11][C:12]2[CH:17]=[CH:16][CH:15]=[C:14]([Cl:18])[CH:13]=2)=[C:6]([CH:10]=1)[C:7]([OH:9])=O.Cl.[NH2:20][C@H:21]([C:23]1[CH:32]=[CH:31][C:26]([C:27]([O:29][CH3:30])=[O:28])=[CH:25][CH:24]=1)[CH3:22]>>[Cl:1][C:2]1[CH:10]=[C:6]([C:7]([NH:20][C@H:21]([C:23]2[CH:32]=[CH:31][C:26]([C:27]([O:29][CH3:30])=[O:28])=[CH:25][CH:24]=2)[CH3:22])=[O:9])[C:5]([CH2:11][C:12]2[CH:17]=[CH:16][CH:15]=[C:14]([Cl:18])[CH:13]=2)=[N:4][CH:3]=1"]}
{"input": "CCOC1=CC(C(C)(C)C)=NC=C1C1=N[C@@](C)(C2=CC=C(Cl)C=C2)[C@@](C)(C2=CC=C(Cl)C=C2)N1C(=O)Cl.CCS(=O)(=O)CCCN1CCNCC1.CCSCCCO.CS(=O)(=O)CCCN1CCNCC1.Cl", "output": "CCOC1=CC(C(C)(C)C)=NC=C1C1=N[C@@](C)(C2=CC=C(Cl)C=C2)[C@@](C)(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CCCS(=O)(=O)CC)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[N:10]=[CH:9][C:8]([C:11]2[N:12]([C:32](Cl)=[O:33])[C@@:13]([C:25]3[CH:30]=[CH:29][C:28]([Cl:31])=[CH:27][CH:26]=3)([CH3:24])[C@@:14]([C:17]3[CH:22]=[CH:21][C:20]([Cl:23])=[CH:19][CH:18]=3)([CH3:16])[N:15]=2)=[C:7]([O:35][CH2:36][CH3:37])[CH:6]=1)([CH3:4])([CH3:3])[CH3:2].Cl.Cl.[CH2:40]([S:42]([CH2:45][CH2:46][CH2:47][N:48]1[CH2:53][CH2:52][NH:51][CH2:50][CH2:49]1)(=[O:44])=[O:43])[CH3:41].C(SCCCO)C.Cl.Cl.CS(CCCN1CCNCC1)(=O)=O>>[C:1]([C:5]1[N:10]=[CH:9][C:8]([C:11]2[N:12]([C:32]([N:51]3[CH2:52][CH2:53][N:48]([CH2:47][CH2:46][CH2:45][S:42]([CH2:40][CH3:41])(=[O:44])=[O:43])[CH2:49][CH2:50]3)=[O:33])[C@@:13]([C:25]3[CH:26]=[CH:27][C:28]([Cl:31])=[CH:29][CH:30]=3)([CH3:24])[C@@:14]([C:17]3[CH:18]=[CH:19][C:20]([Cl:23])=[CH:21][CH:22]=3)([CH3:16])[N:15]=2)=[C:7]([O:35][CH2:36][CH3:37])[CH:6]=1)([CH3:2])([CH3:3])[CH3:4]"]}
{"input": "BrBr.CC(=O)O.CCC1N=C(C2=CC=CC=C2F)C2=CC(N)=CC=C2N(C)C1=O", "output": "CCC1N=C(C2=CC=CC=C2F)C2=C(C=CC(N)=C2Br)N(C)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:3]=[CH:4][C:5]2[N:11]([CH3:12])[C:10](=[O:13])[CH:9]([CH2:14][CH3:15])[N:8]=[C:7]([C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=3[F:22])[C:6]=2[CH:23]=1.[Br:24]Br>C(O)(=O)C>[NH2:1][C:2]1[CH:3]=[CH:4][C:5]2[N:11]([CH3:12])[C:10](=[O:13])[CH:9]([CH2:14][CH3:15])[N:8]=[C:7]([C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=3[F:22])[C:6]=2[C:23]=1[Br:24]"]}
{"input": "C1COCCO1.CC1=CC=CC=C1[C@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CC[C@@H]1O[C@H](COC(=O)C1=CC=CC=C1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.Cl", "output": "CC1=CC=CC=C1[C@H]1[C@@H]2CNC[C@H]2CC[C@@H]1O[C@H](COC(=O)C1=CC=CC=C1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:9][CH2:10][C@H:11]([C:36]1[CH:41]=[C:40]([C:42]([F:45])([F:44])[F:43])[CH:39]=[C:38]([C:46]([F:49])([F:48])[F:47])[CH:37]=1)[O:12][C@H:13]1[CH2:21][CH2:20][C@H:19]2[C@@H:15]([CH2:16][N:17](C(OC(C)(C)C)=O)[CH2:18]2)[C@@H:14]1[C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][C:30]=1[CH3:35])(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Cl>O1CCOCC1>[C:1]([O:9][CH2:10][C@H:11]([C:36]1[CH:41]=[C:40]([C:42]([F:43])([F:44])[F:45])[CH:39]=[C:38]([C:46]([F:49])([F:48])[F:47])[CH:37]=1)[O:12][C@H:13]1[CH2:21][CH2:20][C@H:19]2[C@@H:15]([CH2:16][NH:17][CH2:18]2)[C@@H:14]1[C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][C:30]=1[CH3:35])(=[O:8])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "B.C1CCOC1.CSC.C[C@H](N[C@H](C(=O)O)C1CC1)C1=CC=CC=C1", "output": "C[C@H](N[C@H](CO)C1CC1)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([C@H:4]([NH:8][C@H:9]([C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[CH3:10])[C:5](O)=[O:6])[CH2:3][CH2:2]1.CSC.B>C1COCC1>[CH:1]1([C@H:4]([NH:8][C@H:9]([C:11]2[CH:12]=[CH:13][CH:14]=[CH:15][CH:16]=2)[CH3:10])[CH2:5][OH:6])[CH2:3][CH2:2]1"]}
{"input": "C1CCOC1.CC(=O)N(C1=CC=C(Cl)C=C1)[C@@H]1C[C@H](C)N(C(=O)C2=CC=C(OC3CCC(C(=O)O)CC3)C=C2)C2=CC=CC=C21.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.ON1N=NC2=CC=CC=C21.[Cl-].[NH4+]", "output": "CC(=O)N(C1=CC=C(Cl)C=C1)[C@@H]1C[C@H](C)N(C(=O)C2=CC=C(OC3CCC(C(N)=O)CC3)C=C2)C2=CC=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(N(C1C=CC(Cl)=CC=1)[C@H:5]1[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[N:8]([C:15]([C:17]2[CH:32]=[CH:31][C:20]([O:21][CH:22]3[CH2:27][CH2:26][CH:25]([C:28](O)=[O:29])[CH2:24][CH2:23]3)=[CH:19][CH:18]=2)=[O:16])[C@@H:7]([CH3:33])[CH2:6]1)(=O)C.[CH:41]1[CH:42]=[CH:43][C:44]2[N:49](O)N=N[C:45]=2[CH:46]=1.CCN=C=NCCCN(C)C.[Cl-:62].[NH4+:63].C1C[O:67][CH2:66][CH2:65]1>CN(C=O)C.C(OCC)(=O)C>[C:66]([N:49]([C:44]1[CH:43]=[CH:42][C:41]([Cl:62])=[CH:46][CH:45]=1)[C@H:5]1[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[N:8]([C:15]([C:17]2[CH:32]=[CH:31][C:20]([O:21][CH:22]3[CH2:27][CH2:26][CH:25]([C:28]([NH2:63])=[O:29])[CH2:24][CH2:23]3)=[CH:19][CH:18]=2)=[O:16])[C@@H:7]([CH3:33])[CH2:6]1)(=[O:67])[CH3:65]"]}
{"input": "COCCOC1=CC(Cl)=C(C(=O)NCC2=CC=C(C3=CC=NC(OC(C)(C)C)=C3)C=C2)C(Cl)=C1.ClCCl.O=C(O)C(F)(F)F", "output": "COCCOC1=CC(Cl)=C(C(=O)NCC2=CC=C(C3=CC(=O)NC=C3)C=C2)C(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:5][C:6]1[CH:11]=[C:10]([C:12]2[CH:34]=[CH:33][C:15]([CH2:16][NH:17][C:18](=[O:32])[C:19]3[C:24]([Cl:25])=[CH:23][C:22]([O:26][CH2:27][CH2:28][O:29][CH3:30])=[CH:21][C:20]=3[Cl:31])=[CH:14][CH:13]=2)[CH:9]=[CH:8][N:7]=1)(C)(C)C.FC(F)(F)C(O)=O>C(Cl)Cl>[Cl:31][C:20]1[CH:21]=[C:22]([O:26][CH2:27][CH2:28][O:29][CH3:30])[CH:23]=[C:24]([Cl:25])[C:19]=1[C:18]([NH:17][CH2:16][C:15]1[CH:33]=[CH:34][C:12]([C:10]2[CH:9]=[CH:8][NH:7][C:6](=[O:5])[CH:11]=2)=[CH:13][CH:14]=1)=[O:32]"]}
{"input": "CSCC1=CC=CC2=C1NC=C2.ClCCl.O=C(O)C(F)(F)F.OC(C1=C(F)C=C(Cl)C=C1F)C1CC1", "output": "CSCC1=CC=CC2=C1NC=C2C(C1=C(F)C=C(Cl)C=C1F)C1CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[C:6]([F:8])[C:5]([CH:9]([CH:11]2[CH2:13][CH2:12]2)O)=[C:4]([F:14])[CH:3]=1.FC(F)(F)C(O)=O.[CH3:22][S:23][CH2:24][C:25]1[CH:26]=[CH:27][CH:28]=[C:29]2[C:33]=1[NH:32][CH:31]=[CH:30]2>ClCCl>[Cl:1][C:2]1[CH:7]=[C:6]([F:8])[C:5]([CH:9]([CH:11]2[CH2:13][CH2:12]2)[C:30]2[C:29]3[C:33](=[C:25]([CH2:24][S:23][CH3:22])[CH:26]=[CH:27][CH:28]=3)[NH:32][CH:31]=2)=[C:4]([F:14])[CH:3]=1"]}
{"input": "C1CCNCC1.CC(C)(C)O.CC(C)(C)[O-].O=C1C2=CC=CC=C2C=C(Br)C2=CC=CC=C12.[K+]", "output": "O=C1C2=CC=CC=C2C=C(N2CCCCC2)C2=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[C:8]2[CH:9]=[CH:10][CH:11]=[CH:12][C:7]=2[C:6](=[O:13])[C:5]2[CH:14]=[CH:15][CH:16]=[CH:17][C:4]=2[CH:3]=1.[NH:18]1[CH2:23][CH2:22][CH2:21][CH2:20][CH2:19]1.CC(C)([O-])C.[K+]>C(O)(C)(C)C>[N:18]1([C:2]2[C:8]3[CH:9]=[CH:10][CH:11]=[CH:12][C:7]=3[C:6](=[O:13])[C:5]3[CH:14]=[CH:15][CH:16]=[CH:17][C:4]=3[CH:3]=2)[CH2:23][CH2:22][CH2:21][CH2:20][CH2:19]1"]}
{"input": "C1COCCO1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](COCC1=CC=C(C(=O)OC)C=C1)CC1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.O.O=C([O-])C(F)(F)F.O=CCCC(=O)O.[BH3-]C#N.[Na+]", "output": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](COCC1=CC=C(C(=O)OC)C=C1)CC1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)O)C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["FC(F)(F)C([O-])=O.[Na+].[CH3:9][NH:10][C@H:11]([C:15]([NH:17][C@H:18]([C:22]([N:24]([C@@H:26]([C@@H:67]([CH3:70])[CH2:68][CH3:69])[C@H:27]([O:65][CH3:66])[CH2:28][C:29]([N:31]1[CH2:35][CH2:34][CH2:33][C@H:32]1[C@H:36]([O:63][CH3:64])[C@@H:37]([CH3:62])[C:38]([NH:40][C@@H:41]([CH2:55][C:56]1[CH:61]=[CH:60][CH:59]=[CH:58][CH:57]=1)[CH2:42][O:43][CH2:44][C:45]1[CH:50]=[CH:49][C:48]([C:51]([O:53][CH3:54])=[O:52])=[CH:47][CH:46]=1)=[O:39])=[O:30])[CH3:25])=[O:23])[CH:19]([CH3:21])[CH3:20])=[O:16])[CH:12]([CH3:14])[CH3:13].O=[CH:72][CH2:73][CH2:74][C:75]([OH:77])=[O:76].C([BH3-])#N.[Na+].O1CCOCC1>O1CCOCC1.O>[C:75]([CH2:74][CH2:73][CH2:72][N:10]([CH3:9])[C@H:11]([C:15]([NH:17][C@H:18]([C:22]([N:24]([C@@H:26]([C@@H:67]([CH3:70])[CH2:68][CH3:69])[C@H:27]([O:65][CH3:66])[CH2:28][C:29]([N:31]1[CH2:35][CH2:34][CH2:33][C@H:32]1[C@H:36]([O:63][CH3:64])[C@@H:37]([CH3:62])[C:38]([NH:40][C@@H:41]([CH2:55][C:56]1[CH:57]=[CH:58][CH:59]=[CH:60][CH:61]=1)[CH2:42][O:43][CH2:44][C:45]1[CH:46]=[CH:47][C:48]([C:51]([O:53][CH3:54])=[O:52])=[CH:49][CH:50]=1)=[O:39])=[O:30])[CH3:25])=[O:23])[CH:19]([CH3:20])[CH3:21])=[O:16])[CH:12]([CH3:14])[CH3:13])([OH:77])=[O:76]"]}
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{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(C)C1=CC=C(Cl)C(B(O)O)=C1.CC1=CC=CC=C1.CCO.C[C@H]1[C@@H](C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OC(=O)N1CC1=CC([N+](=O)[O-])=CC=C1Br.O.O=C([O-])[O-].[Na+]", "output": "CC(C)C1=CC=C(Cl)C(C2=CC=C([N+](=O)[O-])C=C2CN2C(=O)O[C@H](C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)[C@@H]2C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:32])([F:31])[C:3]1[CH:4]=[C:5]([C@H:13]2[O:17][C:16](=[O:18])[N:15]([CH2:19][C:20]3[CH:25]=[C:24]([N+:26]([O-:28])=[O:27])[CH:23]=[CH:22][C:21]=3Br)[C@H:14]2[CH3:30])[CH:6]=[C:7]([C:9]([F:12])([F:11])[F:10])[CH:8]=1.C1(C)C=CC=CC=1.[Cl:40][C:41]1[CH:46]=[CH:45][C:44]([CH:47]([CH3:49])[CH3:48])=[CH:43][C:42]=1B(O)O.C(=O)([O-])[O-].[Na+].[Na+]>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.O.C(O)C>[F:1][C:2]([F:32])([F:31])[C:3]1[CH:4]=[C:5]([C@H:13]2[O:17][C:16](=[O:18])[N:15]([CH2:19][C:20]3[CH:25]=[C:24]([N+:26]([O-:28])=[O:27])[CH:23]=[CH:22][C:21]=3[C:42]3[CH:43]=[C:44]([CH:47]([CH3:49])[CH3:48])[CH:45]=[CH:46][C:41]=3[Cl:40])[C@H:14]2[CH3:30])[CH:6]=[C:7]([C:9]([F:12])([F:11])[F:10])[CH:8]=1"]}
{"input": "CCO.COC1=CC=C(CC(=O)O)C=C1Br.O=S(=O)(O)O", "output": "CCOC(=O)CC1=CC=C(OC)C(Br)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]([CH2:10][C:11]([OH:13])=[O:12])[CH:5]=[CH:6][C:7]=1[O:8][CH3:9].[CH3:14][CH2:15]O>S(=O)(=O)(O)O>[CH2:14]([O:12][C:11](=[O:13])[CH2:10][C:4]1[CH:5]=[CH:6][C:7]([O:8][CH3:9])=[C:2]([Br:1])[CH:3]=1)[CH3:15]"]}
{"input": "CC(C)O.N[C@@H]1CCC[C@@H](O)C1.O=[N+]([O-])C1=CN=C2C(=C1Cl)C=CN2S(=O)(=O)C1=CC=CC=C1", "output": "O=[N+]([O-])C1=CN=C2C(=C1N[C@@H]1CCC[C@@H](O)C1)C=CN2S(=O)(=O)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([S:7]([N:10]2[C:14]3=[N:15][CH:16]=[C:17]([N+:20]([O-:22])=[O:21])[C:18](Cl)=[C:13]3[CH:12]=[CH:11]2)(=[O:9])=[O:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[NH2:23][C@@H:24]1[CH2:29][CH2:28][CH2:27][C@@H:26]([OH:30])[CH2:25]1>C(O)(C)C>[C:1]1([S:7]([N:10]2[C:14]3=[N:15][CH:16]=[C:17]([N+:20]([O-:22])=[O:21])[C:18]([NH:23][C@@H:24]4[CH2:29][CH2:28][CH2:27][C@@H:26]([OH:30])[CH2:25]4)=[C:13]3[CH:12]=[CH:11]2)(=[O:9])=[O:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC1=CC=CC=C1.CCOC(=O)N=NC(=O)OCC.CCOC(C)=O.OC1=CC=C(CN2C=CN=C2)C=C1.OCCCC1=CN=C(C2=CC=CC=C2)C(C2=CC=CC=C2)=N1", "output": "C1=CC=C(C2=NC=C(CCCOC3=CC=C(CN4C=CN=C4)C=C3)N=C2C2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]2[N:8]=[CH:9][C:10]([CH2:19][CH2:20][CH2:21][OH:22])=[N:11][C:12]=2[C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[N:23]1([CH2:28][C:29]2[CH:34]=[CH:33][C:32](O)=[CH:31][CH:30]=2)[CH:27]=[CH:26][N:25]=[CH:24]1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(C(OCC)=O)=NC(OCC)=O>O1CCCC1.C1(C)C=CC=CC=1.C(OCC)(=O)C>[N:23]1([CH2:28][C:29]2[CH:30]=[CH:31][C:32]([O:22][CH2:21][CH2:20][CH2:19][C:10]3[N:11]=[C:12]([C:13]4[CH:14]=[CH:15][CH:16]=[CH:17][CH:18]=4)[C:7]([C:1]4[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=4)=[N:8][CH:9]=3)=[CH:33][CH:34]=2)[CH:27]=[CH:26][N:25]=[CH:24]1"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1COCCO1.CN(CC(COC1=CC=CC(C2=NC(Cl)=CC(N(C)C3CCOCC3)=N2)=C1)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.O.O=C([O-])[O-].OB(O)C1=CC=NC=C1.[Na+]", "output": "CN(CC(COC1=CC=CC(C2=NC(C3=CC=NC=C3)=CC(N(C)C3CCOCC3)=N2)=C1)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:42])[N:7]([CH2:9][CH:10]([O:34][Si:35]([C:38]([CH3:41])([CH3:40])[CH3:39])([CH3:37])[CH3:36])[CH2:11][O:12][C:13]1[CH:18]=[CH:17][CH:16]=[C:15]([C:19]2[N:24]=[C:23](Cl)[CH:22]=[C:21]([N:26]([CH3:33])[CH:27]3[CH2:32][CH2:31][O:30][CH2:29][CH2:28]3)[N:20]=2)[CH:14]=1)[CH3:8])([CH3:4])([CH3:3])[CH3:2].C([O-])([O-])=O.[Na+].[Na+].[N:49]1[CH:54]=[CH:53][C:52](B(O)O)=[CH:51][CH:50]=1>O1CCOCC1.O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[C:1]([O:5][C:6](=[O:42])[N:7]([CH2:9][CH:10]([O:34][Si:35]([C:38]([CH3:41])([CH3:40])[CH3:39])([CH3:37])[CH3:36])[CH2:11][O:12][C:13]1[CH:18]=[CH:17][CH:16]=[C:15]([C:19]2[N:20]=[C:21]([N:26]([CH3:33])[CH:27]3[CH2:32][CH2:31][O:30][CH2:29][CH2:28]3)[CH:22]=[C:23]([C:52]3[CH:53]=[CH:54][N:49]=[CH:50][CH:51]=3)[N:24]=2)[CH:14]=1)[CH3:8])([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "CO.C[C@](N)(CCC1=CC=CC=C1)C(=O)O.O=S(Cl)Cl", "output": "COC(=O)[C@@](C)(N)CCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["S(Cl)(Cl)=O.[CH3:5][C@@:6]([C:16]([OH:18])=[O:17])([CH2:8][CH2:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)[NH2:7].[CH3:19]O>>[CH3:19][O:17][C:16](=[O:18])[C@:6]([CH3:5])([CH2:8][CH2:9][C:10]1[CH:11]=[CH:12][CH:13]=[CH:14][CH:15]=1)[NH2:7]"]}
{"input": "CC(C)(C)OC(=O)N[C@H]1CC[C@H](N)CC1.CCN(C(C)C)C(C)C.CN(C)C=O.CSC1=NC=CC(C2=CN=C3C(Cl)=NC=CN23)=N1.O", "output": "CSC1=NC=CC(C2=CN=C3C(NC4CCC(NC(=O)OC(C)(C)C)CC4)=NC=CN23)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:3]2[N:4]([C:8]([C:11]3[CH:16]=[CH:15][N:14]=[C:13]([S:17][CH3:18])[N:12]=3)=[CH:9][N:10]=2)[CH:5]=[CH:6][N:7]=1.[C:19]([O:23][C:24](=[O:33])[NH:25][C@H:26]1[CH2:31][CH2:30][C@H:29]([NH2:32])[CH2:28][CH2:27]1)([CH3:22])([CH3:21])[CH3:20].C(N(C(C)C)CC)(C)C.O>CN(C=O)C>[C:19]([O:23][C:24](=[O:33])[NH:25][CH:26]1[CH2:27][CH2:28][CH:29]([NH:32][C:2]2[C:3]3[N:4]([C:8]([C:11]4[CH:16]=[CH:15][N:14]=[C:13]([S:17][CH3:18])[N:12]=4)=[CH:9][N:10]=3)[CH:5]=[CH:6][N:7]=2)[CH2:30][CH2:31]1)([CH3:22])([CH3:20])[CH3:21]"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CCCC[C@@H](OC1=CC=C(OCC(=O)OCC)C(C)=C1)C1=CC=CC(Br)=N1.COC1=CC(B2OC(C)(C)C(C)(C)O2)=CC=C1C(C)=O.COCCOC.O.O=C([O-])[O-].[Na+]", "output": "CCCC[C@@H](OC1=CC=C(OCC(=O)O)C(C)=C1)C1=CC=CC(C2=CC=C(C(C)=O)C(OC)=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[N:7]=[C:6]([C@H:8]([O:13][C:14]2[CH:19]=[CH:18][C:17]([O:20][CH2:21][C:22]([O:24]CC)=[O:23])=[C:16]([CH3:27])[CH:15]=2)[CH2:9][CH2:10][CH2:11][CH3:12])[CH:5]=[CH:4][CH:3]=1.[CH3:28][O:29][C:30]1[CH:35]=[C:34](B2OC(C)(C)C(C)(C)O2)[CH:33]=[CH:32][C:31]=1[C:45](=[O:47])[CH3:46].C([O-])([O-])=O.[Na+].[Na+]>COCCOC.O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[C:45]([C:31]1[CH:32]=[CH:33][C:34]([C:2]2[N:7]=[C:6]([C@H:8]([O:13][C:14]3[CH:19]=[CH:18][C:17]([O:20][CH2:21][C:22]([OH:24])=[O:23])=[C:16]([CH3:27])[CH:15]=3)[CH2:9][CH2:10][CH2:11][CH3:12])[CH:5]=[CH:4][CH:3]=2)=[CH:35][C:30]=1[O:29][CH3:28])(=[O:47])[CH3:46]"]}
{"input": "CCCCCCCCC1=CC=C(NS(=O)(=O)NC2(CC(=O)OCC)CCN(C)CC2)C=C1.CI", "output": "CCCCCCCCC1=CC=C(NS(=O)(=O)NC2(CC(=O)OCC)CC[N+](C)(C)CC2)C=C1.[I-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[CH2:7][CH2:6][C:5]([CH2:27][C:28]([O:30][CH2:31][CH3:32])=[O:29])([NH:8][S:9](=[O:26])(=[O:25])[NH:10][C:11]2[CH:16]=[CH:15][C:14]([CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])=[CH:13][CH:12]=2)[CH2:4][CH2:3]1.[CH3:33][I:34]>>[I-:34].[CH2:31]([O:30][C:28](=[O:29])[CH2:27][C:5]1([NH:8][S:9](=[O:25])(=[O:26])[NH:10][C:11]2[CH:12]=[CH:13][C:14]([CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])=[CH:15][CH:16]=2)[CH2:6][CH2:7][N+:2]([CH3:33])([CH3:1])[CH2:3][CH2:4]1)[CH3:32]"]}
{"input": "CC1=CC(Cl)=CC2=C(C3=CC=CC=C3)ON=C12.ClC(Cl)(Cl)Cl.O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1.O=C1CCC(=O)N1Br", "output": "ClC1=CC2=C(C3=CC=CC=C3)ON=C2C(CBr)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([CH3:17])[C:5]2[C:6]([CH:16]=1)=[C:7]([C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)[O:8][N:9]=2.[Br:18]N1C(=O)CCC1=O.C(OOC(=O)C1C=CC=CC=1)(=O)C1C=CC=CC=1>C(Cl)(Cl)(Cl)Cl>[Br:18][CH2:17][C:4]1[C:5]2[C:6](=[C:7]([C:10]3[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=3)[O:8][N:9]=2)[CH:16]=[C:2]([Cl:1])[CH:3]=1"]}
{"input": "N.NC(=NO)C1=CC=CN=C1.O=C(O)C1=CC=C(F)C(F)=C1F", "output": "FC1=CC=C(C2=NC(C3=CC=CN=C3)=NO2)C(F)=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][N:2]=[C:3]([NH2:10])[C:4]1[CH:9]=[CH:8][CH:7]=[N:6][CH:5]=1.[F:11][C:12]1[C:20]([F:21])=[C:19]([F:22])[CH:18]=[CH:17][C:13]=1[C:14](O)=O.N>>[F:11][C:12]1[C:20]([F:21])=[C:19]([F:22])[CH:18]=[CH:17][C:13]=1[C:14]1[O:1][N:2]=[C:3]([C:4]2[CH:5]=[N:6][CH:7]=[CH:8][CH:9]=2)[N:10]=1"]}
{"input": "C1COCCO1.CN1C=C(Cl)N=C(N)C1=O.COC(=O)C1=CC=CC=C1S(=O)(=O)N=C=O", "output": "COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(Cl)=CN(C)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]([C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[S:11]([N:14]=[C:15]=[O:16])(=[O:13])=[O:12])=[O:4].[NH2:17][C:18]1[C:19](=[O:26])[N:20]([CH3:25])[CH:21]=[C:22]([Cl:24])[N:23]=1>O1CCOCC1>[CH3:1][O:2][C:3]([C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[S:11]([NH:14][C:15](=[O:16])[NH:17][C:18]1[C:19](=[O:26])[N:20]([CH3:25])[CH:21]=[C:22]([Cl:24])[N:23]=1)(=[O:12])=[O:13])=[O:4]"]}
{"input": "C=O.CC1=CC=CC(OC=O)=C1C.CCOC(=O)CC(=O)CC(=O)OCC.CN1CCCC1=O.[Co].[K+].[O-][Br+2]([O-])[O-]", "output": "CC1=CC=CC(C(=O)O)=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O[C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([CH3:10])[C:5]=1[CH3:11])=O.Br([O-])(=O)=O.[K+].[C]=[O:18].CN1CCC[C:21]1=[O:25]>CCOC(CC(CC(OCC)=O)=O)=O.[Co]>[CH3:11][C:5]1[C:6]([CH3:10])=[CH:7][CH:8]=[CH:9][C:4]=1[C:21]([OH:25])=[O:18]"]}
{"input": "CC(C)O.O=C=NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1", "output": "CC(C)OC(=O)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH:7]([C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)[C:8]([N:10]=[C:11]=[O:12])=[O:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH:19]([OH:22])([CH3:21])[CH3:20]>>[CH:19]([O:22][C:11](=[O:12])[NH:10][C:8](=[O:9])[CH:7]([C:1]1[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1)[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)([CH3:21])[CH3:20]"]}
{"input": "CC(=O)N1CCCC1C1=CC=C(NC(=O)C2=CN=CC=N2)C=C1F.O.O=C([O-])O.O=[N+]([O-])O.[Na+]", "output": "CC(=O)N1CCCC1C1=CC([N+](=O)[O-])=C(NC(=O)C2=CN=CC=N2)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([O-:4])(O)=[O:2].[C:5]([N:8]1[CH2:12][CH2:11][CH2:10][CH:9]1[C:13]1[CH:18]=[CH:17][C:16]([NH:19][C:20]([C:22]2[CH:27]=[N:26][CH:25]=[CH:24][N:23]=2)=[O:21])=[CH:15][C:14]=1[F:28])(=[O:7])[CH3:6].C(=O)(O)[O-].[Na+]>O>[C:5]([N:8]1[CH2:12][CH2:11][CH2:10][CH:9]1[C:13]1[C:14]([F:28])=[CH:15][C:16]([NH:19][C:20]([C:22]2[CH:27]=[N:26][CH:25]=[CH:24][N:23]=2)=[O:21])=[C:17]([N+:1]([O-:4])=[O:2])[CH:18]=1)(=[O:7])[CH3:6]"]}
{"input": "CC(C)(C)OC(=O)N1CCC(C2=CC3=CC(Cl)=NC=C3O2)CC1.N#CC1=CC=C(B(O)O)C=C1F", "output": "CC(C)(C)OC(=O)N1CCC(C2=CC3=CC(C4=CC=C(C#N)C(F)=C4)=NC=C3O2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([C:14]2[O:23][C:17]3=[CH:18][N:19]=[C:20](Cl)[CH:21]=[C:16]3[CH:15]=2)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[C:24]([C:26]1[CH:31]=[CH:30][C:29](B(O)O)=[CH:28][C:27]=1[F:35])#[N:25]>>[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([C:14]2[O:23][C:17]3=[CH:18][N:19]=[C:20]([C:29]4[CH:30]=[CH:31][C:26]([C:24]#[N:25])=[C:27]([F:35])[CH:28]=4)[CH:21]=[C:16]3[CH:15]=2)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "CN(C)C=O.ClCCCC1=CNC2=CC=C(Br)C=C12.O.O=C1NC(=O)C2=CC=CC=C12.[I-].[K+].[KH]", "output": "O=C1C2=CC=CC=C2C(=O)N1CCCC1=CNC2=CC=C(Br)C=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][CH:6]=[C:5]2[CH2:11][CH2:12][CH2:13]Cl.[C:15]1(=[O:25])[NH:19][C:18](=[O:20])[C:17]2=[CH:21][CH:22]=[CH:23][CH:24]=[C:16]12.[K].[I-].[K+]>CN(C)C=O.O>[Br:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][CH:6]=[C:5]2[CH2:11][CH2:12][CH2:13][N:19]1[C:15](=[O:25])[C:16]2[C:17](=[CH:21][CH:22]=[CH:23][CH:24]=2)[C:18]1=[O:20]"]}
{"input": "CC1=C(C)C2=C(CCC(C)(C(=O)NCCCO)O2)C(C)=C1O.O=[N+]([O-])[O-].[Ce+4].[NH4+]", "output": "CC1=C(C)C(=O)C(CCC(C)(O)C(=O)NCCCO)=C(C)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[C:3]([CH3:22])=[C:4]2[C:9](=[C:10]([CH3:13])[C:11]=1[CH3:12])[O:8][C:7]([CH3:21])([C:14]([NH:16][CH2:17][CH2:18][CH2:19][OH:20])=[O:15])[CH2:6][CH2:5]2.[O:23]=[N+]([O-])[O-].[O-][N+](=O)[O-].[O-][N+](=O)[O-].[O-][N+](=O)[O-].[O-][N+](=O)[O-].[O-][N+](=O)[O-].[Ce+4].[NH4+].[NH4+]>>[OH:23][C:7]([CH3:21])([CH2:6][CH2:5][C:4]1[C:9](=[O:8])[C:10]([CH3:13])=[C:11]([CH3:12])[C:2](=[O:1])[C:3]=1[CH3:22])[C:14]([NH:16][CH2:17][CH2:18][CH2:19][OH:20])=[O:15]"]}
{"input": "NC(=O)Cl.O=C(Cl)Cl.O=CN1CCCNC1=O", "output": "O=CN1CCCN(C(=O)Cl)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([Cl:4])(=[O:3])[NH2:2].[CH:5]([N:7]1[CH2:12][CH2:11][CH2:10]N[C:8]1=[O:13])=[O:6].C(Cl)(Cl)=O>>[Cl:4][C:1]([N:2]1[CH2:10][CH2:11][CH2:12][N:7]([CH:8]=[O:13])[C:5]1=[O:6])=[O:3]"]}
{"input": "CC1=CC(=O)N(N)C(N)=N1.CCO.CCOC(=O)C(C)(F)F.CC[O-].[Na+].[NaH]", "output": "CC1=NC2=NC(C(C)(F)F)=NN2C(O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:7]([NH2:8])[C:6](=[O:9])[CH:5]=[C:4]([CH3:10])[N:3]=1.CC[O-].[Na+].[Na].[F:16][C:17]([F:24])([CH3:23])[C:18](OCC)=O>C(O)C>[F:16][C:17]([C:23]1[N:1]=[C:2]2[N:3]=[C:4]([CH3:10])[CH:5]=[C:6]([OH:9])[N:7]2[N:8]=1)([F:24])[CH3:18]"]}
{"input": "CC1=CC(C)=C(C)C(C)=C1C.COC(=O)C1=CC=C(C2=CC=C(OCC3=CC=CC=C3)C(C#N)=C2)S1.O=C(O)C(F)(F)F", "output": "COC(=O)C1=CC=C(C2=CC=C(O)C(C#N)=C2)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2[S:19][C:18]([C:20]([O:22][CH3:23])=[O:21])=[CH:17][CH:16]=2)=[CH:11][C:10]=1[C:24]#[N:25])C1C=CC=CC=1.CC1C(C)=C(C)C(C)=C(C)C=1>FC(F)(F)C(O)=O>[C:24]([C:10]1[CH:11]=[C:12]([C:15]2[S:19][C:18]([C:20]([O:22][CH3:23])=[O:21])=[CH:17][CH:16]=2)[CH:13]=[CH:14][C:9]=1[OH:8])#[N:25]"]}
{"input": "CC1CCCN1C1=CC=CC=C1NC(=S)NC(=O)C1=CC=CC=C1.O.[Na+].[OH-]", "output": "CC1CCCN1C1=CC=CC=C1NC(N)=S", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([NH:9][C:10]([NH:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=1[N:19]1[CH2:23][CH2:22][CH2:21][CH:20]1[CH3:24])=[S:11])(=O)C1C=CC=CC=1.[OH-].[Na+]>O>[CH3:24][CH:20]1[CH2:21][CH2:22][CH2:23][N:19]1[C:14]1[CH:15]=[CH:16][CH:17]=[CH:18][C:13]=1[NH:12][C:10]([NH2:9])=[S:11]"]}
{"input": "C1COCCO1.NC1=NC(C2=NN(CC3=CC=CC=C3F)C3=NC=CC=C23)=NC2=C1C1(CCOC1)C(=O)N2.O=[Se]=O", "output": "O=C1NC2=NC(C3=NN(CC4=CC=CC=C4F)C4=NC=CC=C34)=NC=C2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["N[C:2]1[C:3]2[C:27]3(CCOC3)[C:26](=[O:32])[NH:25][C:4]=2[N:5]=[C:6]([C:8]2[C:16]3[C:11](=[N:12][CH:13]=[CH:14][CH:15]=3)[N:10]([CH2:17][C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=3[F:24])[N:9]=2)[N:7]=1.[Se](=O)=[O:34]>O1CCOCC1>[F:24][C:19]1[CH:20]=[CH:21][CH:22]=[CH:23][C:18]=1[CH2:17][N:10]1[C:11]2=[N:12][CH:13]=[CH:14][CH:15]=[C:16]2[C:8]([C:6]2[N:7]=[CH:2][C:3]3[C:27](=[O:34])[C:26](=[O:32])[NH:25][C:4]=3[N:5]=2)=[N:9]1"]}
{"input": "CC(=O)OC(C)=O.CC/C(=C(/C1=CC=C(/C=C/C(=O)O)C=C1)C1=CC=C2NN=CC2=C1)C1=CC=C(F)C=C1Cl.CN(C)C1=CC=NC=C1.ClCCl", "output": "CC/C(=C(/C1=CC=C(/C=C/C(=O)O)C=C1)C1=CC=C2C(=C1)C=NN2C(C)=O)C1=CC=C(F)C=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1/[C:9](/[CH2:31][CH3:32])=[C:10](\\[C:20]1[CH:25]=[CH:24][C:23](/[CH:26]=[CH:27]/[C:28]([OH:30])=[O:29])=[CH:22][CH:21]=1)/[C:11]1[CH:12]=[C:13]2[C:17](=[CH:18][CH:19]=1)[NH:16][N:15]=[CH:14]2.[C:33](OC(=O)C)(=[O:35])[CH3:34]>C(Cl)Cl.CN(C)C1C=CN=CC=1>[C:33]([N:16]1[C:17]2[C:13](=[CH:12][C:11](/[C:10](/[C:20]3[CH:25]=[CH:24][C:23](/[CH:26]=[CH:27]/[C:28]([OH:30])=[O:29])=[CH:22][CH:21]=3)=[C:9](/[C:3]3[CH:4]=[CH:5][C:6]([F:8])=[CH:7][C:2]=3[Cl:1])\\[CH2:31][CH3:32])=[CH:19][CH:18]=2)[CH:14]=[N:15]1)(=[O:35])[CH3:34]"]}
{"input": "C1CCOC1.CCOC(=O)C1CN(CC2=CC=CC=C2)CCC1O.Cl.O.[Na+].[OH-]", "output": "O=C(O)C1CN(CC2=CC=CC=C2)CCC1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH:2]1[CH2:7][CH2:6][N:5]([CH2:8][C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[CH2:4][CH:3]1[C:15]([O:17]CC)=[O:16].[OH-].[Na+].Cl>C1COCC1.O>[OH:1][CH:2]1[CH2:7][CH2:6][N:5]([CH2:8][C:9]2[CH:10]=[CH:11][CH:12]=[CH:13][CH:14]=2)[CH2:4][CH:3]1[C:15]([OH:17])=[O:16]"]}
{"input": "CCC1=C2C(=O)NC(C3=CC=CC=C3)=NN2C(C2CCNCC2)=N1.O=C(Cl)C1=CC=CC=C1", "output": "CCC1=C2C(=O)NC(C3=CC=CC=C3)=NN2C(C2CCN(C(=O)C3=CC=CC=C3)CC2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:3]1[N:4]=[C:5]([CH:19]2[CH2:24][CH2:23][NH:22][CH2:21][CH2:20]2)[N:6]2[C:11]=1[C:10](=[O:12])[NH:9][C:8]([C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)=[N:7]2)[CH3:2].[C:25](Cl)(=[O:32])[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1>>[C:25]([N:22]1[CH2:23][CH2:24][CH:19]([C:5]2[N:6]3[C:11]([C:10](=[O:12])[NH:9][C:8]([C:13]4[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=4)=[N:7]3)=[C:3]([CH2:1][CH3:2])[N:4]=2)[CH2:20][CH2:21]1)(=[O:32])[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1"]}
{"input": "CN(C)C=O.CN1N=CC2=C(C(Cl)=C(Cl)N2)C1=O.O.O=C(C1=CC=C(CBr)C=C1)C1=CC=C(Cl)C=C1Cl.[H-].[Na+]", "output": "CN1N=CC2=C(C(Cl)=C(Cl)N2CC2=CC=C(C(=O)C3=CC=C(Cl)C=C3Cl)C=C2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[NH:12][C:5]2[CH:6]=[N:7][N:8]([CH3:11])[C:9](=[O:10])[C:4]=2[C:3]=1[Cl:13].[H-].[Na+].[Cl:16][C:17]1[CH:32]=[C:31]([Cl:33])[CH:30]=[CH:29][C:18]=1[C:19]([C:21]1[CH:28]=[CH:27][C:24]([CH2:25]Br)=[CH:23][CH:22]=1)=[O:20].O>CN(C=O)C>[Cl:1][C:2]1[N:12]([CH2:25][C:24]2[CH:23]=[CH:22][C:21]([C:19](=[O:20])[C:18]3[CH:29]=[CH:30][C:31]([Cl:33])=[CH:32][C:17]=3[Cl:16])=[CH:28][CH:27]=2)[C:5]2[CH:6]=[N:7][N:8]([CH3:11])[C:9](=[O:10])[C:4]=2[C:3]=1[Cl:13]"]}
{"input": "CC(=O)N1CCC2(CCC3=CC=C(NS(C)(=O)=O)C=C3C2=O)CC1.CCO.Cl", "output": "CS(=O)(=O)NC1=CC=C2CCC3(CCNCC3)C(=O)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([N:4]1[CH2:9][CH2:8][C:7]2([CH2:18][CH2:17][C:16]3[C:11](=[CH:12][C:13]([NH:19][S:20]([CH3:23])(=[O:22])=[O:21])=[CH:14][CH:15]=3)[C:10]2=[O:24])[CH2:6][CH2:5]1)(=O)C.[ClH:25]>C(O)C>[ClH:25].[CH3:23][S:20]([NH:19][C:13]1[CH:12]=[C:11]2[C:16]([CH2:17][CH2:18][C:7]3([C:10]2=[O:24])[CH2:8][CH2:9][NH:4][CH2:5][CH2:6]3)=[CH:15][CH:14]=1)(=[O:21])=[O:22]"]}
{"input": "Br.BrBr.CC1=CC=NC(Cl)=C1N.O.O=N[O-].[Na+]", "output": "CC1=CC=NC(Cl)=C1Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["N[C:2]1[C:3]([Cl:9])=[N:4][CH:5]=[CH:6][C:7]=1[CH3:8].[BrH:10].N([O-])=O.[Na+].BrBr>O>[Br:10][C:2]1[C:3]([Cl:9])=[N:4][CH:5]=[CH:6][C:7]=1[CH3:8]"]}
{"input": "CN(C)C=O.O=C1C2=CC=CC=C2C(=O)N1CCCBr.O=C1CCCCN1CC1=CC=CC(O)=C1.[H-].[Na+]", "output": "O=C1CCCCN1CC1=CC=CC(OCCCN2C(=O)C3=CC=CC=C3C2=O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:3]=[C:4]([CH:13]=[CH:14][CH:15]=1)[CH2:5][N:6]1[CH2:11][CH2:10][CH2:9][CH2:8][C:7]1=[O:12].[H-].[Na+].Br[CH2:19][CH2:20][CH2:21][N:22]1[C:26](=[O:27])[C:25]2=[CH:28][CH:29]=[CH:30][CH:31]=[C:24]2[C:23]1=[O:32]>CN(C)C=O>[O:12]=[C:7]1[CH2:8][CH2:9][CH2:10][CH2:11][N:6]1[CH2:5][C:4]1[CH:3]=[C:2]([CH:15]=[CH:14][CH:13]=1)[O:1][CH2:19][CH2:20][CH2:21][N:22]1[C:26](=[O:27])[C:25]2=[CH:28][CH:29]=[CH:30][CH:31]=[C:24]2[C:23]1=[O:32]"]}
{"input": "C=O.CC1=CC(C)=CC(CNC2CCCN3C2=C(C2=CC=CC=C2)C2=CC(C)=C(C)C=C2C3=O)=C1.Cl.[BH4-].[Na+]", "output": "CC1=CC(C)=CC(CN(C)C2CCCN3C2=C(C2=CC=CC=C2)C2=CC(C)=C(C)C=C2C3=O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[CH3:2][C:3]1[CH:4]=[C:5]([CH:31]=[C:32]([CH3:34])[CH:33]=1)[CH2:6][NH:7][CH:8]1[C:17]2[N:12]([C:13](=[O:30])[C:14]3[CH:27]=[C:26]([CH3:28])[C:25]([CH3:29])=[CH:24][C:15]=3[C:16]=2[C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)[CH2:11][CH2:10][CH2:9]1.[CH2:35]=O.[BH4-].[Na+]>>[CH3:28][C:26]1[C:25]([CH3:29])=[CH:24][C:15]2[C:16]([C:18]3[CH:19]=[CH:20][CH:21]=[CH:22][CH:23]=3)=[C:17]3[N:12]([C:13](=[O:30])[C:14]=2[CH:27]=1)[CH2:11][CH2:10][CH2:9][CH:8]3[N:7]([CH2:6][C:5]1[CH:4]=[C:3]([CH3:2])[CH:33]=[C:32]([CH3:34])[CH:31]=1)[CH3:35]"]}
{"input": "C1CCOC1.CCO.CCOC(=O)C1=CC=C(C#CC2=CC=C3C(=C2)C(C2=CC=C(Cl)C=C2)=CCC3(C)C)C=C1.Cl.[Na+].[OH-]", "output": "CC1(C)CC=C(C2=CC=C(Cl)C=C2)C2=CC(C#CC3=CC=C(C(=O)O)C=C3)=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:32])[CH2:11][CH:10]=[C:9]([C:12]2[CH:17]=[CH:16][C:15]([Cl:18])=[CH:14][CH:13]=2)[C:8]2[CH:7]=[C:6]([C:19]#[C:20][C:21]3[CH:31]=[CH:30][C:24]([C:25]([O:27]CC)=[O:26])=[CH:23][CH:22]=3)[CH:5]=[CH:4][C:3]1=2.[OH-].[Na+].Cl>CCO.C1COCC1>[CH3:1][C:2]1([CH3:32])[CH2:11][CH:10]=[C:9]([C:12]2[CH:17]=[CH:16][C:15]([Cl:18])=[CH:14][CH:13]=2)[C:8]2[CH:7]=[C:6]([C:19]#[C:20][C:21]3[CH:22]=[CH:23][C:24]([C:25]([OH:27])=[O:26])=[CH:30][CH:31]=3)[CH:5]=[CH:4][C:3]1=2"]}
{"input": "CC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1C1=CC(F)=CC(F)=C1.CCO.O.[Na+].[OH-]", "output": "O=C(O)CC(CC(=O)O)C1=CC(F)=CC(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH-:1].[Na+].[OH2:3].C([CH:7]1[CH:12]([C:13]2[CH:18]=[C:17]([F:19])[CH:16]=[C:15]([F:20])[CH:14]=2)[CH:11]([C:21](=[O:23])C)C(O)(C)C[C:8]1=[O:26])(=O)C>C(O)C>[F:19][C:17]1[CH:18]=[C:13]([CH:12]([CH2:7][C:8]([OH:26])=[O:3])[CH2:11][C:21]([OH:23])=[O:1])[CH:14]=[C:15]([F:20])[CH:16]=1"]}
{"input": "BrC1=CN=CN=C1.COC(=O)C1=NC=CN=C1N", "output": "COC(=O)C1=NC=CN=C1NC1=CN=CN=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]([C:5]1[C:10]([NH2:11])=[N:9][CH:8]=[CH:7][N:6]=1)=[O:4].Br[C:13]1[CH:14]=[N:15][CH:16]=[N:17][CH:18]=1>>[CH3:1][O:2][C:3]([C:5]1[C:10]([NH:11][C:13]2[CH:14]=[N:15][CH:16]=[N:17][CH:18]=2)=[N:9][CH:8]=[CH:7][N:6]=1)=[O:4]"]}
{"input": "C1CCOC1.CCOC(C)=O.COC(=O)C(NC(C(NC(=O)C1=CN=CC=N1)C1CCCCC1)C(F)(F)F)C(C)(C)C.C[Si](C)(C)[O-].[K+]", "output": "CC(C)(C)C(NC(C(NC(=O)C1=CN=CC=N1)C1CCCCC1)C(F)(F)F)C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([CH:7]([NH:23][C:24]([C:26]2[CH:31]=[N:30][CH:29]=[CH:28][N:27]=2)=[O:25])[CH:8]([NH:13][CH:14]([C:19]([CH3:22])([CH3:21])[CH3:20])[C:15]([O:17]C)=[O:16])[C:9]([F:12])([F:11])[F:10])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.C[Si](C)(C)[O-].[K+]>O1CCCC1.C(OCC)(=O)C>[CH:1]1([CH:7]([NH:23][C:24]([C:26]2[CH:31]=[N:30][CH:29]=[CH:28][N:27]=2)=[O:25])[CH:8]([NH:13][CH:14]([C:19]([CH3:22])([CH3:21])[CH3:20])[C:15]([OH:17])=[O:16])[C:9]([F:11])([F:12])[F:10])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1"]}
{"input": "CC(C)C1C2CCC1C1=C(N)C=CC=C12.COC(=O)C1=NC=CN=C1C(F)(F)F.C[Al](C)C.Cl.ClCCl", "output": "CC(C)C1C2CCC1C1=C(NC(=O)C3=NC=CN=C3C(F)(F)F)C=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([CH:4]1[CH:8]2[C:9]3[C:14]([CH:5]1[CH2:6][CH2:7]2)=[CH:13][CH:12]=[CH:11][C:10]=3[NH2:15])([CH3:3])[CH3:2].C[Al](C)C.[F:20][C:21]([F:33])([F:32])[C:22]1[C:23]([C:28](OC)=[O:29])=[N:24][CH:25]=[CH:26][N:27]=1.Cl>ClCCl>[CH:1]([CH:4]1[CH:8]2[C:9]3[C:14]([CH:5]1[CH2:6][CH2:7]2)=[CH:13][CH:12]=[CH:11][C:10]=3[NH:15][C:28]([C:23]1[C:22]([C:21]([F:32])([F:20])[F:33])=[N:27][CH:26]=[CH:25][N:24]=1)=[O:29])([CH3:3])[CH3:2]"]}
{"input": "C1CCC2=NCCCN2CC1.CC1=CC=C(C(=O)C2=CC=CN=C2C(=O)N(C)CC=O)C=C1.CC1=CC=CC=C1", "output": "CC1=CC=C(C2=C(C=O)N(C)C(=O)C3=NC=CC=C23)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([CH2:3][N:4]([CH3:22])[C:5]([C:7]1[C:12]([C:13](=O)[C:14]2[CH:19]=[CH:18][C:17]([CH3:20])=[CH:16][CH:15]=2)=[CH:11][CH:10]=[CH:9][N:8]=1)=[O:6])=[O:2].N12CCCN=C1CCCCC2>C1(C)C=CC=CC=1>[CH3:22][N:4]1[C:3]([CH:1]=[O:2])=[C:13]([C:14]2[CH:19]=[CH:18][C:17]([CH3:20])=[CH:16][CH:15]=2)[C:12]2[C:7](=[N:8][CH:9]=[CH:10][CH:11]=2)[C:5]1=[O:6]"]}
{"input": "C1COCCO1.O.O=[N+]([O-])C1=CC=C(CN2CCOCC2)C=C1[N+](=O)[O-].[Fe]", "output": "NC1=CC=C(CN2CCOCC2)C=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:5]=[C:6]([CH:14]=[CH:15][C:16]=1[N+:17]([O-])=O)[CH2:7][N:8]1[CH2:13][CH2:12][O:11][CH2:10][CH2:9]1)([O-])=O>[Fe].O1CCOCC1.O>[N:8]1([CH2:7][C:6]2[CH:5]=[C:4]([NH2:1])[C:16]([NH2:17])=[CH:15][CH:14]=2)[CH2:13][CH2:12][O:11][CH2:10][CH2:9]1"]}
{"input": "C1CCNC1.CC(=O)C1=CC=C(O)C=C1O.CCC(=O)CC.CO", "output": "CCC1(CC)CC(=O)C2=CC=C(O)C=C2O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["N1CCCC1.[CH3:6][CH2:7][C:8](=O)[CH2:9][CH3:10].[OH:12][C:13]1[CH:18]=[C:17]([OH:19])[CH:16]=[CH:15][C:14]=1[C:20](=[O:22])[CH3:21]>CO>[CH2:7]([C:8]1([CH2:9][CH3:10])[CH2:21][C:20](=[O:22])[C:14]2[C:13](=[CH:18][C:17]([OH:19])=[CH:16][CH:15]=2)[O:12]1)[CH3:6]"]}
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{"input": "CCO.CC[C@H]1CC[C@@H](OC2=CC=C3C=C([C@]4(C)COC(=O)N4)C=CC3=C2)CC1.O.[Li+].[OH-]", "output": "CC[C@H]1CC[C@@H](OC2=CC=C3C=C([C@@](C)(N)CO)C=CC3=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C@@H:3]1[CH2:8][CH2:7][C@H:6]([O:9][C:10]2[CH:11]=[C:12]3[C:17](=[CH:18][CH:19]=2)[CH:16]=[C:15]([C@:20]2([CH3:26])[CH2:24][O:23]C(=O)[NH:21]2)[CH:14]=[CH:13]3)[CH2:5][CH2:4]1)[CH3:2].C(O)C.O.[OH-].[Li+]>O>[NH2:21][C@@:20]([C:15]1[CH:14]=[CH:13][C:12]2[C:17](=[CH:18][CH:19]=[C:10]([O:9][C@H:6]3[CH2:5][CH2:4][C@@H:3]([CH2:1][CH3:2])[CH2:8][CH2:7]3)[CH:11]=2)[CH:16]=1)([CH3:26])[CH2:24][OH:23]"]}
{"input": "CN(C)C=O.CO.CS(=O)(=O)C1=CC=C(C(CC2CCCC2)C(=O)O)C=C1[N+](=O)[O-].C[Si](C)(C)N[Si](C)(C)C.ClCCl.O=C(Cl)C(=O)Cl", "output": "CS(=O)(=O)C1=CC=C(C(CC2CCCC2)C(N)=O)C=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([CH2:6][CH:7]([C:11]2[CH:16]=[CH:15][C:14]([S:17]([CH3:20])(=[O:19])=[O:18])=[C:13]([N+:21]([O-:23])=[O:22])[CH:12]=2)[C:8](O)=[O:9])[CH2:5][CH2:4][CH2:3][CH2:2]1.C(Cl)(=O)C(Cl)=O.C[Si](C)(C)[NH:32][Si](C)(C)C>CN(C)C=O.C(Cl)Cl.CO>[CH:1]1([CH2:6][CH:7]([C:11]2[CH:16]=[CH:15][C:14]([S:17]([CH3:20])(=[O:19])=[O:18])=[C:13]([N+:21]([O-:23])=[O:22])[CH:12]=2)[C:8]([NH2:32])=[O:9])[CH2:5][CH2:4][CH2:3][CH2:2]1"]}
{"input": "CC1=CC(O)=NC2=CC=CC=C12.IC1=CC=CC=C1.O=C([O-])[O-].[Cu].[K+]", "output": "CC1=CC(=O)N(C2=CC=CC=C2)C2=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:11]=[C:10]([CH3:12])[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[N:3]=1.C(=O)([O-])[O-].[K+].[K+].I[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1>[Cu]>[CH3:12][C:10]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[N:3]([C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=2)[C:2](=[O:1])[CH:11]=1"]}
{"input": "C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.C[C@H](N)C(=O)OCCOC1=CC=C(C2=C(C#N)C(SCC3=CSC(C4=CC=C(Cl)C=C4)=N3)=NC(N3CCCC3)=C2C#N)C=C1.Cl.O.O=C(O)C(F)(F)F.ON1N=NC2=CC=CC=C21", "output": "C[C@H](NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OCCOC1=CC=C(C2=C(C#N)C(SCC3=CSC(C4=CC=C(Cl)C=C4)=N3)=NC(N3CCCC3)=C2C#N)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1(N[CH:8]2[CH2:13][CH2:12][CH2:11][CH2:10][CH2:9]2)CCCCC1.[C:14]([O:18][C:19]([NH:21][C@H:22]([C:32]([OH:34])=O)[CH2:23][NH:24][C:25]([O:27][C:28]([CH3:31])([CH3:30])[CH3:29])=[O:26])=[O:20])([CH3:17])([CH3:16])[CH3:15].[ClH:35].CN(C)CCCN=C=NCC.O.ON1C2C=CC=CC=2N=N1.C(N(CC)C(C)C)(C)C.FC(F)(F)C(O)=O.[NH2:74][C@H:75]([C:77]([O:79][CH2:80][CH2:81][O:82][C:83]1[CH:88]=[CH:87][C:86]([C:89]2[C:94]([C:95]#[N:96])=[C:93]([N:97]3[CH2:101][CH2:100][CH2:99][CH2:98]3)[N:92]=[C:91]([S:102][CH2:103][C:104]3[N:105]=[C:106](C4C=CC(Cl)=CC=4)[S:107][CH:108]=3)[C:90]=2[C:116]#[N:117])=[CH:85][CH:84]=1)=[O:78])[CH3:76]>CN(C=O)C>[C:14]([O:18][C:19]([NH:21][C@H:22]([C:32]([NH:74][C@H:75]([C:77]([O:79][CH2:80][CH2:81][O:82][C:83]1[CH:88]=[CH:87][C:86]([C:89]2[C:94]([C:95]#[N:96])=[C:93]([N:97]3[CH2:98][CH2:99][CH2:100][CH2:101]3)[N:92]=[C:91]([S:102][CH2:103][C:104]3[N:105]=[C:106]([C:8]4[CH:9]=[CH:10][C:11]([Cl:35])=[CH:12][CH:13]=4)[S:107][CH:108]=3)[C:90]=2[C:116]#[N:117])=[CH:85][CH:84]=1)=[O:78])[CH3:76])=[O:34])[CH2:23][NH:24][C:25]([O:27][C:28]([CH3:29])([CH3:30])[CH3:31])=[O:26])=[O:20])([CH3:15])([CH3:16])[CH3:17]"]}
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{"input": "C1COCCO1.CN[C@H]1CCCC[C@H]1NC.COC1=CN=C(Br)C2=C1C(C(=O)C(=O)N1CCC3=C(C=CC=C3C3=CC=CC=N3)C1)=CN2.FC(F)(F)C1=NNC=N1.O=C([O-])[O-].[Cu]I.[K+]", "output": "COC1=CN=C(N2C=NC(C(F)(F)F)=N2)C2=C1C(C(=O)C(=O)N1CCC3=C(C=CC=C3C3=CC=CC=N3)C1)=CN2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[N:3]=[CH:4][C:5]([O:31][CH3:32])=[C:6]2[C:10]([C:11](=[O:30])[C:12]([N:14]3[CH2:23][CH2:22][C:21]4[C:16](=[CH:17][CH:18]=[CH:19][C:20]=4[C:24]4[CH:29]=[CH:28][CH:27]=[CH:26][N:25]=4)[CH2:15]3)=[O:13])=[CH:9][NH:8][C:7]=12.[F:33][C:34]([F:41])([F:40])[C:35]1[N:39]=[CH:38][NH:37][N:36]=1.CN[C@@H]1CCCC[C@@H]1NC.C(=O)([O-])[O-].[K+].[K+]>O1CCOCC1.[Cu]I>[CH3:32][O:31][C:5]1[CH:4]=[N:3][C:2]([N:37]2[CH:38]=[N:39][C:35]([C:34]([F:41])([F:40])[F:33])=[N:36]2)=[C:7]2[NH:8][CH:9]=[C:10]([C:11](=[O:30])[C:12]([N:14]3[CH2:23][CH2:22][C:21]4[C:16](=[CH:17][CH:18]=[CH:19][C:20]=4[C:24]4[CH:29]=[CH:28][CH:27]=[CH:26][N:25]=4)[CH2:15]3)=[O:13])[C:6]=12"]}
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{"input": "CC1=CC=C(B(O)O)C(C)=C1.CCO.CO.COCCOC.ClC1=CC=C2C(Cl)=NN=CC2=C1.Cl[Pd](Cl)([PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O.O=C([O-])[O-].[Na+]", "output": "CC1=CC=C(C2=NN=CC3=CC(Cl)=CC=C23)C(C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:11]2[C:6](=[CH:7][C:8]([Cl:12])=[CH:9][CH:10]=2)[CH:5]=[N:4][N:3]=1.[CH3:13][C:14]1[CH:19]=[C:18]([CH3:20])[CH:17]=[CH:16][C:15]=1B(O)O.C(=O)([O-])[O-].[Na+].[Na+].CCO>COCCOC.CO.O.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>[Cl:12][C:8]1[CH:7]=[C:6]2[C:11](=[CH:10][CH:9]=1)[C:2]([C:15]1[CH:16]=[CH:17][C:18]([CH3:20])=[CH:19][C:14]=1[CH3:13])=[N:3][N:4]=[CH:5]2"]}
{"input": "CC(=O)O.CCN1C(SC)=NC2=C(C(C)=CN2CC2=CC=C(C(=O)C3=CC=C(F)C=C3)C=C2)C1=O.CCO.COCCOC.[Ni]", "output": "CCN1C=NC2=C(C(C)=CN2CC2=CC=C(C(=O)C3=CC=C(F)C=C3)C=C2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:3]1[C:8](=[O:9])[C:7]2[C:10]([CH3:29])=[CH:11][N:12]([CH2:13][C:14]3[CH:19]=[CH:18][C:17]([C:20](=[O:28])[C:21]4[CH:26]=[CH:25][C:24]([F:27])=[CH:23][CH:22]=4)=[CH:16][CH:15]=3)[C:6]=2[N:5]=[C:4]1SC)[CH3:2].C(O)(=O)C>COCCOC.C(O)C.[Ni]>[CH2:1]([N:3]1[C:8](=[O:9])[C:7]2[C:10]([CH3:29])=[CH:11][N:12]([CH2:13][C:14]3[CH:15]=[CH:16][C:17]([C:20](=[O:28])[C:21]4[CH:22]=[CH:23][C:24]([F:27])=[CH:25][CH:26]=4)=[CH:18][CH:19]=3)[C:6]=2[N:5]=[CH:4]1)[CH3:2]"]}
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{"input": "CC(C)O.CCOC(C)=O.CN(CC1=CN(S(=O)(=O)C2=CSC=C2)C(C2=CC=CN=C2C#N)=C1)C(=O)OC(C)(C)C.Cl", "output": "CNCC1=CN(S(=O)(=O)C2=CSC=C2)C(C2=CC=CN=C2C#N)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[C:8]([C:9]2[N:13]([S:14]([C:17]3[CH:21]=[CH:20][S:19][CH:18]=3)(=[O:16])=[O:15])[CH:12]=[C:11]([CH2:22][N:23](C)[C:24](=O)OC(C)(C)C)[CH:10]=2)=[CH:7][CH:6]=[CH:5][N:4]=1)#[N:2].C(OCC)(=O)C.[ClH:38]>C(OCC)(=O)C.CC(O)C>[ClH:38].[CH3:24][NH:23][CH2:22][C:11]1[CH:10]=[C:9]([C:8]2[C:3]([C:1]#[N:2])=[N:4][CH:5]=[CH:6][CH:7]=2)[N:13]([S:14]([C:17]2[CH:21]=[CH:20][S:19][CH:18]=2)(=[O:16])=[O:15])[CH:12]=1"]}
{"input": "C1=CC=NC=C1.CCOC(C)=O.COC1=CC2=C(C(Cl)=C(C(=O)O)S2)C([N+](=O)[O-])=C1O.Cl.[Al+3].[Cl-]", "output": "O=C(O)C1=C(Cl)C2=C([N+](=O)[O-])C(O)=C(O)C=C2S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:3]2[C:13]([N+:14]([O-:16])=[O:15])=[C:12]([OH:17])[C:11]([O:18]C)=[CH:10][C:4]=2[S:5][C:6]=1[C:7]([OH:9])=[O:8].N1C=CC=CC=1.[Cl-].[Cl-].[Cl-].[Al+3].Cl>C(OCC)(=O)C>[Cl:1][C:2]1[C:3]2[C:13]([N+:14]([O-:16])=[O:15])=[C:12]([OH:17])[C:11]([OH:18])=[CH:10][C:4]=2[S:5][C:6]=1[C:7]([OH:9])=[O:8]"]}
{"input": "C=COCC[C@H]1CN(C(=O)C2=CC=CC3=CC=CC=C23)CCN1C(=O)OC(C)(C)C.CCOCC.CC[Zn]CC.ICI", "output": "CC(C)(C)OC(=O)N1CCN(C(=O)C2=CC=CC3=CC=CC=C23)C[C@@H]1CCOC1CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][N:11]([C:14]([C:16]2[C:25]3[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=3)[CH:19]=[CH:18][CH:17]=2)=[O:15])[CH2:10][C@@H:9]1[CH2:26][CH2:27][O:28][CH:29]=[CH2:30])=[O:7])([CH3:4])([CH3:3])[CH3:2].I[CH2:32]I.C([Zn]CC)C>CCOCC>[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][N:11]([C:14]([C:16]2[C:25]3[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=3)[CH:19]=[CH:18][CH:17]=2)=[O:15])[CH2:10][C@@H:9]1[CH2:26][CH2:27][O:28][CH:29]1[CH2:32][CH2:30]1)=[O:7])([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "CC(C)(C)OC(=O)NC1=CC(Cl)=C(Cl)C=C1[N+](=O)[O-].CCNCC.CS(C)=O", "output": "CCN(CC)C1=CC(NC(=O)OC(C)(C)C)=C([N+](=O)[O-])C=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:19])[NH:7][C:8]1[CH:13]=[C:12](Cl)[C:11]([Cl:15])=[CH:10][C:9]=1[N+:16]([O-:18])=[O:17])([CH3:4])([CH3:3])[CH3:2].[CH2:20]([NH:22][CH2:23][CH3:24])[CH3:21]>CS(C)=O>[C:1]([O:5][C:6](=[O:19])[NH:7][C:8]1[CH:13]=[C:12]([N:22]([CH2:23][CH3:24])[CH2:20][CH3:21])[C:11]([Cl:15])=[CH:10][C:9]=1[N+:16]([O-:18])=[O:17])([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "C.CCOC(C)=O.CO.O=C(NC1=CC(/C=C/C2=CC=CC(Cl)=C2)=CC=C1C(=O)O)C1=CC=CC=C1.[Pd]", "output": "O=C(NC1=CC(CCC2=CC=CC(Cl)=C2)=CC=C1C(=O)O)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CO.[C:3]([NH:11][C:12]1[CH:20]=[C:19](/[CH:21]=[CH:22]/[C:23]2[CH:28]=[CH:27][CH:26]=[C:25]([Cl:29])[CH:24]=2)[CH:18]=[CH:17][C:13]=1[C:14]([OH:16])=[O:15])(=[O:10])[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1>[C].[Pd].C(OCC)(=O)C>[C:3]([NH:11][C:12]1[CH:20]=[C:19]([CH2:21][CH2:22][C:23]2[CH:28]=[CH:27][CH:26]=[C:25]([Cl:29])[CH:24]=2)[CH:18]=[CH:17][C:13]=1[C:14]([OH:16])=[O:15])(=[O:10])[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1"]}
{"input": "C1=CC=NC=C1.C=CCOC(=O)N1CCC(O)(C(C)=O)CC1.CCOC(C)=O.O.O=S(Cl)Cl", "output": "C=CCOC(=O)N1CC=C(C(C)=O)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:4]1(O)[CH2:9][CH2:8][N:7]([C:10]([O:12][CH2:13][CH:14]=[CH2:15])=[O:11])[CH2:6][CH2:5]1)(=[O:3])[CH3:2].S(Cl)(Cl)=O.C(OCC)(=O)C.O>N1C=CC=CC=1>[C:1]([C:4]1[CH2:9][CH2:8][N:7]([C:10]([O:12][CH2:13][CH:14]=[CH2:15])=[O:11])[CH2:6][CH:5]=1)(=[O:3])[CH3:2]"]}
{"input": "C1CCOC1.CC(C)OB(OC(C)C)OC(C)C.Cl.FC(F)OC1=CC=CC=C1.[Li]CCCC", "output": "OB(O)C1=CC=CC(OC(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][CH:2]([F:10])[O:3][C:4]1[CH:5]=[CH:6][CH:7]=[CH:8][CH:9]=1.C([O:14][B:15](OC(C)C)[O:16]C(C)C)(C)C.C([Li])CCC.Cl>O1CCCC1>[F:1][CH:2]([F:10])[O:3][C:4]1[CH:9]=[C:8]([B:15]([OH:16])[OH:14])[CH:7]=[CH:6][CH:5]=1"]}
{"input": "CCI.CN(C)C=O.COC(=O)C1=CC(N2CCCC2=O)=C2N=NNC2=C1.[H-].[Na+]", "output": "CCN1N=NC2=C(N3CCCC3=O)C=C(C(=O)OC)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]=[C:2]1[CH2:6][CH2:5][CH2:4][N:3]1[C:7]1[C:15]2[N:14]=[N:13][NH:12][C:11]=2[CH:10]=[C:9]([C:16]([O:18][CH3:19])=[O:17])[CH:8]=1.[H-].[Na+].[CH2:22](I)[CH3:23]>CN(C=O)C>[CH2:22]([N:12]1[C:11]2[CH:10]=[C:9]([C:16]([O:18][CH3:19])=[O:17])[CH:8]=[C:7]([N:3]3[CH2:4][CH2:5][CH2:6][C:2]3=[O:1])[C:15]=2[N:14]=[N:13]1)[CH3:23]"]}
{"input": "BrC1=NC=CC=C1OC(C1=CC=CN=C1)C1=CC=CN=C1.C1=CC=C2OCCNC2=C1.C1COCCO1.CC(C)(C)[O-].CC(C)(C)[PH]([Pd][PH](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.O.[Na+]", "output": "C1=CN=CC(C(OC2=CC=CN=C2N2CCOC3=CC=CC=C32)C2=CC=CN=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[C:7]([O:8][CH:9]([C:16]2[CH:17]=[N:18][CH:19]=[CH:20][CH:21]=2)[C:10]2[CH:11]=[N:12][CH:13]=[CH:14][CH:15]=2)=[CH:6][CH:5]=[CH:4][N:3]=1.[O:22]1[C:27]2[CH:28]=[CH:29][CH:30]=[CH:31][C:26]=2[NH:25][CH2:24][CH2:23]1.CC(C)([O-])C.[Na+]>O1CCOCC1.O.CC(C)([P](C(C)(C)C)([Pd][P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C(C)(C)C)C>[N:12]1[CH:13]=[CH:14][CH:15]=[C:10]([CH:9]([C:16]2[CH:17]=[N:18][CH:19]=[CH:20][CH:21]=2)[O:8][C:7]2[C:2]([N:25]3[C:26]4[CH:31]=[CH:30][CH:29]=[CH:28][C:27]=4[O:22][CH2:23][CH2:24]3)=[N:3][CH:4]=[CH:5][CH:6]=2)[CH:11]=1"]}
{"input": "CC(=O)N1CCNCC1.O=C(O)CC1=CC(Cl)=CC2=C(C3=CC=CC=C3)ON=C12", "output": "CC(=O)N1CCN(C(=O)CC2=CC(Cl)=CC3=C(C4=CC=CC=C4)ON=C23)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([CH2:17][C:18]([OH:20])=O)[C:5]2[C:6]([CH:16]=1)=[C:7]([C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)[O:8][N:9]=2.[C:21]([N:24]1[CH2:29][CH2:28][NH:27][CH2:26][CH2:25]1)(=[O:23])[CH3:22]>>[C:21]([N:24]1[CH2:29][CH2:28][N:27]([C:18](=[O:20])[CH2:17][C:4]2[C:5]3[C:6](=[C:7]([C:10]4[CH:11]=[CH:12][CH:13]=[CH:14][CH:15]=4)[O:8][N:9]=3)[CH:16]=[C:2]([Cl:1])[CH:3]=2)[CH2:26][CH2:25]1)(=[O:23])[CH3:22]"]}
{"input": "C1COCCO1.NC1=C(Cl)C=CC(C(F)(F)F)=C1Cl.O=C(Cl)Cl", "output": "O=C=NC1=C(Cl)C=CC(C(F)(F)F)=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:8]([C:9]([F:12])([F:11])[F:10])=[CH:7][CH:6]=[C:5]([Cl:13])[C:3]=1[NH2:4].[C:14](Cl)(Cl)=[O:15]>O1CCOCC1>[Cl:1][C:2]1[C:8]([C:9]([F:11])([F:10])[F:12])=[CH:7][CH:6]=[C:5]([Cl:13])[C:3]=1[N:4]=[C:14]=[O:15]"]}
{"input": "CC(C)(C)OC(=O)NC1COCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(O)CN2C1=O.O=C=NC1=CC=CC=C1OC1=CC=CC=C1", "output": "CC(C)(C)OC(=O)NC1COCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)NC3=CC=CC=C3OC3=CC=CC=C3)CN2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH:2]1[CH2:20][CH:19]2[N:4]([C:5](=[O:39])[CH:6]([NH:31][C:32]([O:34][C:35]([CH3:38])([CH3:37])[CH3:36])=[O:33])[CH2:7][O:8][CH2:9][CH2:10][CH2:11][CH:12]=[CH:13][CH:14]3[C:16]([C:22]([NH:24][S:25]([CH:28]4[CH2:30][CH2:29]4)(=[O:27])=[O:26])=[O:23])([NH:17][C:18]2=[O:21])[CH2:15]3)[CH2:3]1.[O:40]([C:47]1[CH:52]=[CH:51][CH:50]=[CH:49][C:48]=1[N:53]=[C:54]=[O:55])[C:41]1[CH:46]=[CH:45][CH:44]=[CH:43][CH:42]=1>>[O:40]([C:47]1[CH:52]=[CH:51][CH:50]=[CH:49][C:48]=1[NH:53][C:54]([O:1][CH:2]1[CH2:20][CH:19]2[N:4]([C:5](=[O:39])[CH:6]([NH:31][C:32]([O:34][C:35]([CH3:36])([CH3:38])[CH3:37])=[O:33])[CH2:7][O:8][CH2:9][CH2:10][CH2:11][CH:12]=[CH:13][CH:14]3[C:16]([C:22]([NH:24][S:25]([CH:28]4[CH2:29][CH2:30]4)(=[O:26])=[O:27])=[O:23])([NH:17][C:18]2=[O:21])[CH2:15]3)[CH2:3]1)=[O:55])[C:41]1[CH:42]=[CH:43][CH:44]=[CH:45][CH:46]=1"]}
{"input": "CCOC(=O)CCNC.O=C(O)C1=CC=C(OCC2=C(C3CCCCC3)OC(C3=CC=C(C(F)(F)F)C=C3)=C2)C=C1", "output": "CN(CCC(=O)O)C(=O)C1=CC=C(OCC2=C(C3CCCCC3)OC(C3=CC=C(C(F)(F)F)C=C3)=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([C:7]2[O:8][C:9]([C:23]3[CH:28]=[CH:27][C:26]([C:29]([F:32])([F:31])[F:30])=[CH:25][CH:24]=3)=[CH:10][C:11]=2[CH2:12][O:13][C:14]2[CH:22]=[CH:21][C:17]([C:18](O)=[O:19])=[CH:16][CH:15]=2)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[CH3:33][NH:34][CH2:35][CH2:36][C:37]([O:39]CC)=[O:38]>>[CH:1]1([C:7]2[O:8][C:9]([C:23]3[CH:28]=[CH:27][C:26]([C:29]([F:32])([F:30])[F:31])=[CH:25][CH:24]=3)=[CH:10][C:11]=2[CH2:12][O:13][C:14]2[CH:22]=[CH:21][C:17]([C:18]([N:34]([CH3:33])[CH2:35][CH2:36][C:37]([OH:39])=[O:38])=[O:19])=[CH:16][CH:15]=2)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1"]}
{"input": "CC[Zn]CC.COC(=O)CBr.COC(=O)N(CCC(=O)C1=CC=CC=C1)[C@@H](C)C1=CC=C(Cl)C=C1.ClCCCl.ClCCl", "output": "COC(=O)CC(O)(CCN(C(=O)OC)[C@@H](C)C1=CC=C(Cl)C=C1)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Zn](CC)CC.[CH3:6][O:7][C:8](=[O:29])[N:9]([C@H:20]([C:22]1[CH:27]=[CH:26][C:25]([Cl:28])=[CH:24][CH:23]=1)[CH3:21])[CH2:10][CH2:11][C:12](=[O:19])[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1.Br[CH2:31][C:32]([O:34][CH3:35])=[O:33].ClCCl>ClCCCl>[CH3:35][O:34][C:32](=[O:33])[CH2:31][C:12]([OH:19])([C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)[CH2:11][CH2:10][N:9]([C@H:20]([C:22]1[CH:23]=[CH:24][C:25]([Cl:28])=[CH:26][CH:27]=1)[CH3:21])[C:8]([O:7][CH3:6])=[O:29]"]}
{"input": "CC1=CC=C(N)C=C1.CCOCC.O=C=NS(=O)(=O)Cl", "output": "CC1=CC=C(NC(=O)NS(=O)(=O)Cl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][S:2]([N:5]=[C:6]=[O:7])(=[O:4])=[O:3].[NH2:8][C:9]1[CH:14]=[CH:13][C:12]([CH3:15])=[CH:11][CH:10]=1>C(OCC)C>[CH3:15][C:12]1[CH:13]=[CH:14][C:9]([NH:8][C:6](=[O:7])[NH:5][S:2]([Cl:1])(=[O:4])=[O:3])=[CH:10][CH:11]=1"]}
{"input": "C[C@H]1CN(CCC2(O)CCC(N)CC2)CC[C@@H]1O.O=C(O)C1=CC2=C(OCC3=CSC(Cl)=N3)C=CC=C2N1", "output": "C[C@H]1CN(CCC2(O)CCC(NC(=O)C3=CC4=C(OCC5=CSC(Cl)=N5)C=CC=C4N3)CC2)CC[C@@H]1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[S:3][CH:4]=[C:5]([CH2:7][O:8][C:9]2[CH:17]=[CH:16][CH:15]=[C:14]3[C:10]=2[CH:11]=[C:12]([C:18]([OH:20])=O)[NH:13]3)[N:6]=1.[NH2:21][CH:22]1[CH2:27][CH2:26][C:25]([CH2:29][CH2:30][N:31]2[CH2:36][CH2:35][C@H:34]([OH:37])[C@@H:33]([CH3:38])[CH2:32]2)([OH:28])[CH2:24][CH2:23]1>>[OH:28][C:25]1([CH2:29][CH2:30][N:31]2[CH2:36][CH2:35][C@H:34]([OH:37])[C@@H:33]([CH3:38])[CH2:32]2)[CH2:26][CH2:27][CH:22]([NH:21][C:18]([C:12]2[NH:13][C:14]3[C:10]([CH:11]=2)=[C:9]([O:8][CH2:7][C:5]2[N:6]=[C:2]([Cl:1])[S:3][CH:4]=2)[CH:17]=[CH:16][CH:15]=3)=[O:20])[CH2:23][CH2:24]1"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1=CC=CC=C1.CCCC[Sn](CCCC)(CCCC)C1=CC=C(N2C=NC(C)=C2)C=C1.ClCCl.FC1=CC=C(CN2C=CC3=C(Cl)C=CN=C32)C=C1.O.O=C([O-])[O-].[K+]", "output": "CC1=CN(C2=CC=C(C3=CC=NC4=C3C=CN4CC3=CC=C(F)C=C3)C=C2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:7]=[CH:6][N:5]=[C:4]2[N:8]([CH2:11][C:12]3[CH:17]=[CH:16][C:15]([F:18])=[CH:14][CH:13]=3)[CH:9]=[CH:10][C:3]=12.[CH3:19][C:20]1[N:21]=[CH:22][N:23]([C:25]2[CH:30]=[CH:29][C:28]([Sn](CCCC)(CCCC)CCCC)=[CH:27][CH:26]=2)[CH:24]=1.C(=O)([O-])[O-].[K+].[K+].C1(C)C=CC=CC=1>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.C(Cl)Cl.O>[F:18][C:15]1[CH:16]=[CH:17][C:12]([CH2:11][N:8]2[C:4]3=[N:5][CH:6]=[CH:7][C:2]([C:28]4[CH:29]=[CH:30][C:25]([N:23]5[CH:24]=[C:20]([CH3:19])[N:21]=[CH:22]5)=[CH:26][CH:27]=4)=[C:3]3[CH:10]=[CH:9]2)=[CH:13][CH:14]=1"]}
{"input": "CCOCC.CO.COC1=CC(O[Si](C)(C)C(C)(C)C(C)C)=C2CSC[C@@H](C3=NC(C)=NO3)NC(=S)CC[C@@H](COC(=O)C3=CC=C(CN)C=C3)COC(=O)C2=C1C.Cl.[F-].[NH4+]", "output": "COC1=CC(O)=C2CSC[C@@H](C3=NC(C)=NO3)NC(=S)CC[C@@H](COC(=O)C3=CC=C(CN)C=C3)COC(=O)C2=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[C:5]([O:42][Si](C)(C)C(C)(C)C(C)C)[C:6]2[CH2:19][S:18][CH2:17][C@@H:16]([C:20]3[O:24][N:23]=[C:22]([CH3:25])[N:21]=3)[NH:15][C:14](=[S:26])[CH2:13][CH2:12][C@@H:11]([CH2:27][O:28][C:29](=[O:38])[C:30]3[CH:35]=[CH:34][C:33]([CH2:36][NH2:37])=[CH:32][CH:31]=3)[CH2:10][O:9][C:8](=[O:39])[C:7]=2[C:40]=1[CH3:41].[F-].[NH4+].[ClH:54]>CO.C(OCC)C>[ClH:54].[OH:42][C:5]1[C:6]2[CH2:19][S:18][CH2:17][C@@H:16]([C:20]3[O:24][N:23]=[C:22]([CH3:25])[N:21]=3)[NH:15][C:14](=[S:26])[CH2:13][CH2:12][C@@H:11]([CH2:27][O:28][C:29](=[O:38])[C:30]3[CH:31]=[CH:32][C:33]([CH2:36][NH2:37])=[CH:34][CH:35]=3)[CH2:10][O:9][C:8](=[O:39])[C:7]=2[C:40]([CH3:41])=[C:3]([O:2][CH3:1])[CH:4]=1"]}
{"input": "C1CCOC1.CN(C)C(ON1N=NC2=CC=CC=C21)=[N+](C)C.CO.COC(=O)C[C@@H]1CC2=CC(Cl)=C3NN=CC3=C2CN(CC2=NC=CN2)C1=O.Cl.F[B-](F)(F)F.O.O=C1NC2=CC=CC=C2CN1C1CCNCC1.[Li+].[OH-]", "output": "O=C(C[C@@H]1CC2=CC(Cl)=C3NN=CC3=C2CN(CC2=NC=CN2)C1=O)N1CCC(N2CC3=CC=CC=C3NC2=O)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH:5]=[CH:4][N:3]=[C:2]1[CH2:6][N:7]1[C:20](=[O:21])[C@H:19]([CH2:22][C:23](OC)=[O:24])[CH2:18][C:17]2[CH:16]=[C:15]([Cl:27])[C:14]3[NH:13][N:12]=[CH:11][C:10]=3[C:9]=2[CH2:8]1.O.[OH-].[Li+].[B-](F)(F)(F)F.CN(C(ON1N=NC2C1=CC=CC=2)=[N+](C)C)C.Cl.[O:54]=[C:55]1[N:64]([CH:65]2[CH2:70][CH2:69][NH:68][CH2:67][CH2:66]2)[CH2:63][C:62]2[C:57](=[CH:58][CH:59]=[CH:60][CH:61]=2)[NH:56]1>O.O1CCCC1.CO>[NH:1]1[CH:5]=[CH:4][N:3]=[C:2]1[CH2:6][N:7]1[C:20](=[O:21])[C@H:19]([CH2:22][C:23](=[O:24])[N:68]2[CH2:67][CH2:66][CH:65]([N:64]3[CH2:63][C:62]4[C:57](=[CH:58][CH:59]=[CH:60][CH:61]=4)[NH:56][C:55]3=[O:54])[CH2:70][CH2:69]2)[CH2:18][C:17]2[CH:16]=[C:15]([Cl:27])[C:14]3[NH:13][N:12]=[CH:11][C:10]=3[C:9]=2[CH2:8]1"]}
{"input": "CO.COCCCNC(=O)NC1=C(C(N)=O)C(C2=CC=C([N+](=O)[O-])C=C2)=NS1.O=[Pt].[H][H]", "output": "COCCCNC(=O)NC1=C(C(N)=O)C(C2=CC=C(N)C=C2)=NS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][CH2:3][CH2:4][CH2:5][NH:6][C:7](=[O:26])[NH:8][C:9]1[S:13][N:12]=[C:11]([C:14]2[CH:19]=[CH:18][C:17]([N+:20]([O-])=O)=[CH:16][CH:15]=2)[C:10]=1[C:23]([NH2:25])=[O:24].[H][H]>CO.[Pt]=O>[NH2:20][C:17]1[CH:18]=[CH:19][C:14]([C:11]2[C:10]([C:23]([NH2:25])=[O:24])=[C:9]([NH:8][C:7]([NH:6][CH2:5][CH2:4][CH2:3][O:2][CH3:1])=[O:26])[S:13][N:12]=2)=[CH:15][CH:16]=1"]}
{"input": "C=CCOC(=O)CC[C@H](N)C(=O)OCC=C.CC1=CC=C(S(=O)(=O)O)C=C1.CC1=CC=CC=C1.CCN(CC)CC.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl", "output": "C=CCN(CC=C)[C@@H](CCC(=O)O)C(=O)N=C=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH3:11])[CH:6]=CC(S(O)(=O)=O)=CC=1.[NH2:12][C@H:13]([C:22]([O:24]CC=C)=O)[CH2:14][CH2:15][C:16]([O:18]CC=C)=[O:17].[CH3:28][C:29]1[CH:30]=CC(S(O)(=O)=O)=CC=1.N[C@H](C([O:51][CH2:52]C=C)=O)CCC(OCC=C)=O.ClC(Cl)(OC(=O)OC(Cl)(Cl)Cl)Cl.C([N:69](CC)CC)C>C1(C)C=CC=CC=1>[CH2:28]([N:12]([CH2:11][CH:1]=[CH2:6])[C@H:13]([C:22]([N:69]=[C:52]=[O:51])=[O:24])[CH2:14][CH2:15][C:16](=[O:17])[OH:18])[CH:29]=[CH2:30]"]}
{"input": "C1CCOC1.CCCCCC.CCOC(C)=O.CCOCCl.N#CC1=C(C(F)(F)F)NC=C1.[H-].[Na+]", "output": "CCOCN1C=CC(C#N)=C1C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:11])([F:10])[C:3]1[NH:4][CH:5]=[CH:6][C:7]=1[C:8]#[N:9].[H-].[Na+].[CH2:14]([O:16][CH2:17]Cl)[CH3:15]>O1CCCC1.C(OCC)(=O)C.CCCCCC>[CH2:14]([O:16][CH2:17][N:4]1[CH:5]=[CH:6][C:7]([C:8]#[N:9])=[C:3]1[C:2]([F:1])([F:10])[F:11])[CH3:15]"]}
{"input": "C1CCCCC1.CC(=O)O.CC(=O)OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CC(C)[N-]C(C)C.O.O=C(/C=C\\C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1)OC(C1=CC=CC=C1)C1=CC=CC=C1.[Li+]", "output": "O=C(O)CC(CC(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1CCCCC1.C([N-]C(C)C)(C)C.[Li+].[C:15]([O:18]C(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)(=[O:17])[CH3:16].[C:38]([O:58][CH:59]([C:66]1[CH:71]=[CH:70][CH:69]=[CH:68][CH:67]=1)[C:60]1[CH:65]=[CH:64][CH:63]=[CH:62][CH:61]=1)(=[O:57])/[CH:39]=[CH:40]\\[C:41]([O:43][CH:44]([C:51]1[CH:56]=[CH:55][CH:54]=[CH:53][CH:52]=1)[C:45]1[CH:50]=[CH:49][CH:48]=[CH:47][CH:46]=1)=[O:42]>C(O)(=O)C.O>[C:15]([CH2:16][CH:40]([CH2:39][C:38]([O:58][CH:59]([C:60]1[CH:61]=[CH:62][CH:63]=[CH:64][CH:65]=1)[C:66]1[CH:67]=[CH:68][CH:69]=[CH:70][CH:71]=1)=[O:57])[C:41]([O:43][CH:44]([C:45]1[CH:50]=[CH:49][CH:48]=[CH:47][CH:46]=1)[C:51]1[CH:56]=[CH:55][CH:54]=[CH:53][CH:52]=1)=[O:42])([OH:18])=[O:17]"]}
{"input": "CC(C)(C)OC(=O)N1CCN2C[C@@H](N)C[C@H]2C1.CS(C)=O.FC(F)(F)C1=CC=CC(Cl)=N1.O=C([O-])[O-].[Na+]", "output": "CC(C)(C)OC(=O)N1CCN2C[C@@H](NC3=CC=CC(C(F)(F)F)=N3)C[C@H]2C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C@@H:2]1[CH2:17][N:5]2[CH2:6][CH2:7][N:8]([C:10]([O:12][C:13]([CH3:16])([CH3:15])[CH3:14])=[O:11])[CH2:9][C@@H:4]2[CH2:3]1.C(=O)([O-])[O-].[Na+].[Na+].Cl[C:25]1[CH:30]=[CH:29][CH:28]=[C:27]([C:31]([F:34])([F:33])[F:32])[N:26]=1>CS(C)=O>[F:32][C:31]([F:34])([F:33])[C:27]1[N:26]=[C:25]([NH:1][C@@H:2]2[CH2:17][N:5]3[CH2:6][CH2:7][N:8]([C:10]([O:12][C:13]([CH3:14])([CH3:16])[CH3:15])=[O:11])[CH2:9][C@@H:4]3[CH2:3]2)[CH:30]=[CH:29][CH:28]=1"]}
{"input": "BrCC1CC1.CCOC(=O)CC1=CC(Cl)=C(OCC(F)(F)F)C(Br)=C1.CN(C)C=O.[H-].[Na+]", "output": "CCOC(=O)C(CC1CC1)C1=CC(Cl)=C(OCC(F)(F)F)C(Br)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[Br:3][C:4]1[CH:5]=[C:6]([CH2:17][C:18]([O:20][CH2:21][CH3:22])=[O:19])[CH:7]=[C:8]([Cl:16])[C:9]=1[O:10][CH2:11][C:12]([F:15])([F:14])[F:13].[CH:23]1([CH2:26]Br)[CH2:25][CH2:24]1>CN(C=O)C>[Br:3][C:4]1[CH:5]=[C:6]([CH:17]([CH2:26][CH:23]2[CH2:25][CH2:24]2)[C:18]([O:20][CH2:21][CH3:22])=[O:19])[CH:7]=[C:8]([Cl:16])[C:9]=1[O:10][CH2:11][C:12]([F:15])([F:13])[F:14]"]}
{"input": "C1CCOC1.CC1(C)CC2CC(C)(CN2C(=O)C2=CC=C(NC(=O)C3=CC=CC=C3)C=C2)C1.CI.[H-].[Na+]", "output": "CN(C(=O)C1=CC=CC=C1)C1=CC=C(C(=O)N2CC3(C)CC2CC(C)(C)C3)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]12[CH2:26][CH:6]([N:7]([C:9]([C:11]3[CH:16]=[CH:15][C:14]([NH:17][C:18](=[O:25])[C:19]4[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=4)=[CH:13][CH:12]=3)=[O:10])[CH2:8]1)[CH2:5][C:4]([CH3:28])([CH3:27])[CH2:3]2.[H-].[Na+].[CH3:31]I>C1COCC1>[CH3:31][N:17]([C:14]1[CH:15]=[CH:16][C:11]([C:9]([N:7]2[CH2:8][C:2]3([CH3:1])[CH2:26][CH:6]2[CH2:5][C:4]([CH3:28])([CH3:27])[CH2:3]3)=[O:10])=[CH:12][CH:13]=1)[C:18](=[O:25])[C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1"]}
{"input": "CC1=CC(C)=CC(C2=C(CCN)C3=CC=CC=C3N2)=C1.O=C(NCCC1=CC=C(OCC2=CC=CC=C2)C=C1)OC1=CC=C([N+](=O)[O-])C=C1", "output": "CC1=CC(C)=CC(C2=C(CCNC(=O)NCCC3=CC=C(OCC4=CC=CC=C4)C=C3)C3=CC=CC=C3N2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:3]=[C:4]([C:9]2[NH:10][C:11]3[C:16]([C:17]=2[CH2:18][CH2:19][NH2:20])=[CH:15][CH:14]=[CH:13][CH:12]=3)[CH:5]=[C:6]([CH3:8])[CH:7]=1.[N+](C1C=CC([O:30][C:31](=O)[NH:32][CH2:33][CH2:34][C:35]2[CH:40]=[CH:39][C:38]([O:41][CH2:42][C:43]3[CH:48]=[CH:47][CH:46]=[CH:45][CH:44]=3)=[CH:37][CH:36]=2)=CC=1)([O-])=O>>[CH2:42]([O:41][C:38]1[CH:37]=[CH:36][C:35]([CH2:34][CH2:33][NH:32][C:31]([NH:20][CH2:19][CH2:18][C:17]2[C:16]3[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=3)[NH:10][C:9]=2[C:4]2[CH:5]=[C:6]([CH3:8])[CH:7]=[C:2]([CH3:1])[CH:3]=2)=[O:30])=[CH:40][CH:39]=1)[C:43]1[CH:44]=[CH:45][CH:46]=[CH:47][CH:48]=1"]}
{"input": "C1CCOC1.CC(C)[N-]C(C)C.CCOC(=O)CNC(=O)C1=CC=C(F)C=C1C(F)(F)F.O=CC=CC1=CC=CC=C1Cl.[Cl-].[Li+].[NH4+]", "output": "CCOC(=O)C(NC(=O)C1=CC=C(F)C=C1C(F)(F)F)C(O)C(Cl)=CC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:16]=[CH:15][C:5]([C:6]([NH:8][CH2:9][C:10]([O:12][CH2:13][CH3:14])=[O:11])=[O:7])=[C:4]([C:17]([F:20])([F:19])[F:18])[CH:3]=1.C([N-]C(C)C)(C)C.[Li+].Cl[C:30]1[CH:39]=[CH:38][CH:37]=[CH:36][C:31]=1[CH:32]=[CH:33][CH:34]=[O:35].[NH4+].[Cl-:41]>C1COCC1>[Cl:41][C:33](=[CH:32][C:31]1[CH:36]=[CH:37][CH:38]=[CH:39][CH:30]=1)[CH:34]([OH:35])[CH:9]([NH:8][C:6](=[O:7])[C:5]1[CH:15]=[CH:16][C:2]([F:1])=[CH:3][C:4]=1[C:17]([F:18])([F:19])[F:20])[C:10]([O:12][CH2:13][CH3:14])=[O:11]"]}
{"input": "C1CCOC1.CC(=O)OC1NC(=O)C1CCCNC(=NC(=O)OCC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1.CCS.[H-].[Na+]", "output": "CCS[C@@H]1NC(=O)[C@H]1CCCNC(=NC(=O)OCC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[CH2:3]([SH:5])[CH3:4].C(O[CH:10]1[NH:13][C:12](=[O:14])[CH:11]1[CH2:15][CH2:16][CH2:17][NH:18][C:19]([NH:31][C:32]([O:34][CH2:35][C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1)=[O:33])=[N:20][C:21]([O:23][CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1)=[O:22])(=O)C>C1COCC1>[CH2:3]([S:5][C@@H:10]1[NH:13][C:12](=[O:14])[C@H:11]1[CH2:15][CH2:16][CH2:17][NH:18][C:19]([NH:31][C:32]([O:34][CH2:35][C:36]1[CH:37]=[CH:38][CH:39]=[CH:40][CH:41]=1)=[O:33])=[N:20][C:21]([O:23][CH2:24][C:25]1[CH:26]=[CH:27][CH:28]=[CH:29][CH:30]=1)=[O:22])[CH3:4]"]}
{"input": "CC(=O)N1C2=CC=C(Br)C=C2NC[C@@H]1C.CC(=O)N1C2=CC=C(C3=CN(C4CC4)N=C3)C=C2NC[C@@H]1C.CC1(C)OB(C2=CN(C3COC3)N=C2)OC1(C)C", "output": "CC(=O)N1C2=CC=C(C3=CN(C4COC4)N=C3)C=C2NC[C@@H]1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]([C:12](=[O:14])[CH3:13])[C@@H:7]([CH3:15])[CH2:6][NH:5]2.[O:16]1[CH2:19][CH:18]([N:20]2[CH:24]=[C:23](B3OC(C)(C)C(C)(C)O3)[CH:22]=[N:21]2)[CH2:17]1.C1(N2C=C(C3C=C4C(=CC=3)N(C(=O)C)[C@@H](C)CN4)C=N2)CC1>>[CH3:15][C@H:7]1[CH2:6][NH:5][C:4]2[C:9](=[CH:10][CH:11]=[C:2]([C:23]3[CH:22]=[N:21][N:20]([CH:18]4[CH2:19][O:16][CH2:17]4)[CH:24]=3)[CH:3]=2)[N:8]1[C:12](=[O:14])[CH3:13]"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.COC1=CC=CC(S(=O)(=O)N2C=C(CN(C)C(=O)OC(C)(C)C)C=C2Br)=C1.COCCOC.O.O=C([O-])[O-].OB(O)C1=CC=CN=C1F.[Na+]", "output": "COC1=CC=CC(S(=O)(=O)N2C=C(CN(C)C(=O)OC(C)(C)C)C=C2C2=CC=CN=C2F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[N:6]([S:7]([C:10]2[CH:15]=[CH:14][CH:13]=[C:12]([O:16][CH3:17])[CH:11]=2)(=[O:9])=[O:8])[CH:5]=[C:4]([CH2:18][N:19]([CH3:27])[C:20](=[O:26])[O:21][C:22]([CH3:25])([CH3:24])[CH3:23])[CH:3]=1.[F:28][C:29]1[C:34](B(O)O)=[CH:33][CH:32]=[CH:31][N:30]=1.C(=O)([O-])[O-].[Na+].[Na+]>COCCOC.O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[F:28][C:29]1[C:34]([C:2]2[N:6]([S:7]([C:10]3[CH:15]=[CH:14][CH:13]=[C:12]([O:16][CH3:17])[CH:11]=3)(=[O:9])=[O:8])[CH:5]=[C:4]([CH2:18][N:19]([CH3:27])[C:20](=[O:26])[O:21][C:22]([CH3:25])([CH3:24])[CH3:23])[CH:3]=2)=[CH:33][CH:32]=[CH:31][N:30]=1"]}
{"input": "C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(=O)[O-].CC1=CC=CC=C1.CCOC(=O)C1=CC(O)=C(Br)C(OCC)=C1.CCOC(C)=O.O.O=P([O-])([O-])[O-].OB(O)C1=CC=C(F)C=C1.[K+].[Pd+2]", "output": "CCOC(=O)C1=CC(O)=C(C2=CC=C(F)C=C2)C(OCC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[C:12]([OH:13])=[CH:11][C:5]([C:6]([O:8][CH2:9][CH3:10])=[O:7])=[CH:4][C:3]=1[O:14][CH2:15][CH3:16].P([O-])([O-])([O-])=O.[K+].[K+].[K+].[F:25][C:26]1[CH:31]=[CH:30][C:29](B(O)O)=[CH:28][CH:27]=1.C1(P(C2CCCCC2)C2CCCCC2)CCCCC1>C(OCC)(=O)C.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.O.C1(C)C=CC=CC=1>[CH2:15]([O:14][C:3]1[CH:4]=[C:5]([C:6]([O:8][CH2:9][CH3:10])=[O:7])[CH:11]=[C:12]([OH:13])[C:2]=1[C:29]1[CH:30]=[CH:31][C:26]([F:25])=[CH:27][CH:28]=1)[CH3:16]"]}
{"input": "CC(C)=O.CI.COC1=CC=C(C2=NC(S)=NC=C2C2=CC=C(Cl)C=C2)C=C1.O=C([O-])[O-].[K+]", "output": "COC1=CC=C(C2=NC(SC)=NC=C2C2=CC=C(Cl)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[SH:1][C:2]1[N:7]=[C:6]([C:8]2[CH:13]=[CH:12][C:11]([O:14][CH3:15])=[CH:10][CH:9]=2)[C:5]([C:16]2[CH:21]=[CH:20][C:19]([Cl:22])=[CH:18][CH:17]=2)=[CH:4][N:3]=1.[C:23](=O)([O-])[O-].[K+].[K+].CI>CC(C)=O>[CH3:23][S:1][C:2]1[N:7]=[C:6]([C:8]2[CH:13]=[CH:12][C:11]([O:14][CH3:15])=[CH:10][CH:9]=2)[C:5]([C:16]2[CH:21]=[CH:20][C:19]([Cl:22])=[CH:18][CH:17]=2)=[CH:4][N:3]=1"]}
{"input": "C1=CC=CC=C1.CC(=O)O.CCCCN.COC1=CC=C(C=O)C=C1F.C[N+](=O)[O-]", "output": "C=C(C1=CC=C(OC)C(F)=C1)[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[O:10][CH3:11])[CH:5]=O.C1C=CC=CC=1.[N+:18](C)([O-:20])=[O:19].[CH2:22](N)CCC>C(O)(=O)C>[N+:18]([C:5]([C:4]1[CH:7]=[CH:8][C:9]([O:10][CH3:11])=[C:2]([F:1])[CH:3]=1)=[CH2:22])([O-:20])=[O:19]"]}
{"input": "CC(=O)NC1=CC(C2=CC=C(F)C=C2F)=CC(N2C=NC3=CC(C(=O)CBr)=CC=C32)=C1.CCO.NC(N)=S", "output": "CC(=O)NC1=CC(C2=CC=C(F)C=C2F)=CC(N2C=NC3=CC(C4=CN=C(N)S4)=CC=C32)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][C:3]([C:5]1[CH:31]=[CH:30][C:8]2[N:9]([C:12]3[CH:13]=[C:14]([NH:26][C:27](=[O:29])[CH3:28])[CH:15]=[C:16]([C:18]4[CH:23]=[CH:22][C:21]([F:24])=[CH:20][C:19]=4[F:25])[CH:17]=3)[CH:10]=[N:11][C:7]=2[CH:6]=1)=O.[NH2:32][C:33]([NH2:35])=[S:34]>C(O)C>[NH2:35][C:33]1[S:34][C:3]([C:5]2[CH:31]=[CH:30][C:8]3[N:9]([C:12]4[CH:13]=[C:14]([NH:26][C:27](=[O:29])[CH3:28])[CH:15]=[C:16]([C:18]5[CH:23]=[CH:22][C:21]([F:24])=[CH:20][C:19]=5[F:25])[CH:17]=4)[CH:10]=[N:11][C:7]=3[CH:6]=2)=[CH:2][N:32]=1"]}
{"input": "CC(=O)C1=CC=C(F)C=C1Br.CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])[O-].OB(O)C1=CC=C(F)C=C1F.[Br-].[K+].[Pd+2]", "output": "CC(=O)C1=CC=C(F)C=C1C1=CC=C(F)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1B(O)O.C(=O)([O-])[O-].[K+].[K+].Br[C:19]1[CH:24]=[C:23]([F:25])[CH:22]=[CH:21][C:20]=1[C:26](=[O:28])[CH3:27]>[Br-].C([N+](CCCC)(CCCC)CCCC)CCC.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[C:19]1[CH:24]=[C:23]([F:25])[CH:22]=[CH:21][C:20]=1[C:26](=[O:28])[CH3:27]"]}
{"input": "C1COCCO1.CC(C)(C)OC(=O)N1C=C(B2OC(C)(C)C(C)(C)O2)C=N1.ClC1=CC=C2N=C(NCC3=CC=CC=C3)C=NC2=C1.O=C([O-])[O-].[Cs+].[I-].[K+]", "output": "CC(C)(C)OC(=O)N1C=C(C2=CC=C3N=C(NCC4=CC=CC=C4)C=NC3=C2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH:8][C:9]1[CH:18]=[N:17][C:16]2[C:11](=[CH:12][CH:13]=[C:14](Cl)[CH:15]=2)[N:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:20]([N:27]1[CH:31]=[C:30](B2OC(C)(C)C(C)(C)O2)[CH:29]=[N:28]1)([O:22][C:23]([CH3:26])([CH3:25])[CH3:24])=[O:21].C(=O)([O-])[O-].[Cs+].[Cs+].[I-].[K+]>O1CCOCC1>[C:23]([O:22][C:20]([N:27]1[CH:31]=[C:30]([C:14]2[CH:15]=[C:16]3[C:11](=[CH:12][CH:13]=2)[N:10]=[C:9]([NH:8][CH2:1][C:2]2[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=2)[CH:18]=[N:17]3)[CH:29]=[N:28]1)=[O:21])([CH3:26])([CH3:24])[CH3:25]"]}
{"input": "CN(C)C=O.COC(=O)CCCCCOC1=CC=C2N=C(Cl)N(C3=CC=C(C)C=C3)C2=C1.O.O=C([O-])[O-].SC1=CC=CC=C1.[Cl-].[K+].[NH4+]", "output": "COC(=O)CCCCCOC1=CC=C2N=C(SC3=CC=CC=C3)N(C3=CC=C(C)C=C3)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:27])[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][O:9][C:10]1[CH:11]=[CH:12][C:13]2[N:17]=[C:16](Cl)[N:15]([C:19]3[CH:24]=[CH:23][C:22]([CH3:25])=[CH:21][CH:20]=3)[C:14]=2[CH:26]=1.C(=O)([O-])[O-].[K+].[K+].[C:34]1([SH:40])[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=1.[Cl-].[NH4+]>CN(C)C=O.O>[CH3:1][O:2][C:3](=[O:27])[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][O:9][C:10]1[CH:11]=[CH:12][C:13]2[N:17]=[C:16]([S:40][C:34]3[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=3)[N:15]([C:19]3[CH:24]=[CH:23][C:22]([CH3:25])=[CH:21][CH:20]=3)[C:14]=2[CH:26]=1"]}
{"input": "CC(C)(C)ON=C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.NC1=CC=CC=C1N1C=CC=C1", "output": "CC(C)(C)ON=C1CN[C@H](C(=O)NC2=CC=CC=C2N2C=CC=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([N:8]1[CH2:12][C:11](=[N:13][O:14][C:15]([CH3:18])([CH3:17])[CH3:16])[CH2:10][C@H:9]1[C:19]([OH:21])=O)=O)(C)(C)C.[N:22]1([C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=2[NH2:33])[CH:26]=[CH:25][CH:24]=[CH:23]1>>[C:15]([O:14][N:13]=[C:11]1[CH2:12][NH:8][C@H:9]([C:19]([NH:33][C:28]2[CH:29]=[CH:30][CH:31]=[CH:32][C:27]=2[N:22]2[CH:26]=[CH:25][CH:24]=[CH:23]2)=[O:21])[CH2:10]1)([CH3:16])([CH3:17])[CH3:18]"]}
{"input": "CN(C)C(OC(C)(C)C)N(C)C.O=C1CCCCC1C1=CC=CC(C(F)(F)F)=C1", "output": "CN(C)C=C1CCCC(C2=CC=CC(C(F)(F)F)=C2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:17])([F:16])[C:3]1[CH:4]=[C:5]([CH:9]2[CH2:14][CH2:13][CH2:12][CH2:11][C:10]2=[O:15])[CH:6]=[CH:7][CH:8]=1.C(O[CH:23](N(C)C)[N:24]([CH3:26])[CH3:25])(C)(C)C>>[CH3:23][N:24]([CH3:26])[CH:25]=[C:11]1[C:10](=[O:15])[CH:9]([C:5]2[CH:6]=[CH:7][CH:8]=[C:3]([C:2]([F:16])([F:17])[F:1])[CH:4]=2)[CH2:14][CH2:13][CH2:12]1"]}
{"input": "C1CCOC1.C1CO1.CC(C)(C)[Si](C)(C)OCCC1=CC=CO1.[Cl-].[Li]C(C)(C)C.[NH4+]", "output": "CC(C)(C)[Si](C)(C)OCCC1=CC=C(CCO)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Li]C(C)(C)C.[CH3:6][C:7]([Si:10]([CH3:20])([CH3:19])[O:11][CH2:12][CH2:13][C:14]1[O:15][CH:16]=[CH:17][CH:18]=1)([CH3:9])[CH3:8].[CH2:21]1[O:23][CH2:22]1.[NH4+].[Cl-]>C1COCC1>[CH3:9][C:7]([Si:10]([CH3:19])([CH3:20])[O:11][CH2:12][CH2:13][C:14]1[O:15][C:16]([CH2:21][CH2:22][OH:23])=[CH:17][CH:18]=1)([CH3:6])[CH3:8]"]}
{"input": "CN(C)C=O.CNC(=O)C1=CC(OC2=CC=C3CCC(C(=O)NC4=CC(CN)=CC(C(F)(F)F)=C4)CC3=C2)=CC=N1.O.OCCBr", "output": "CNC(=O)C1=CC(OC2=CC=C3CCC(C(=O)NC4=CC(CNCCO)=CC(C(F)(F)F)=C4)CC3=C2)=CC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][CH2:2][C:3]1[CH:4]=[C:5]([NH:13][C:14]([CH:16]2[CH2:25][C:24]3[CH:23]=[C:22]([O:26][C:27]4[CH:32]=[CH:31][N:30]=[C:29]([C:33]([NH:35][CH3:36])=[O:34])[CH:28]=4)[CH:21]=[CH:20][C:19]=3[CH2:18][CH2:17]2)=[O:15])[CH:6]=[C:7]([C:9]([F:12])([F:11])[F:10])[CH:8]=1.Br[CH2:38][CH2:39][OH:40]>CN(C=O)C.O>[OH:40][CH2:39][CH2:38][NH:1][CH2:2][C:3]1[CH:4]=[C:5]([NH:13][C:14]([CH:16]2[CH2:25][C:24]3[CH:23]=[C:22]([O:26][C:27]4[CH:32]=[CH:31][N:30]=[C:29]([C:33]([NH:35][CH3:36])=[O:34])[CH:28]=4)[CH:21]=[CH:20][C:19]=3[CH2:18][CH2:17]2)=[O:15])[CH:6]=[C:7]([C:9]([F:12])([F:10])[F:11])[CH:8]=1"]}
{"input": "CCCCC1=NC(Cl)=C(C=O)N1CC1=CC=C(C2=C(C(=O)OCC)N3C=CC=CC3=N2)C=C1.CCO.[BH4-].[Na+]", "output": "CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C2=C(C(=O)O)N3C=CC=CC3=N2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:5]1[N:6]([CH2:13][C:14]2[CH:19]=[CH:18][C:17]([C:20]3[N:21]=[C:22]4[CH:27]=[CH:26][CH:25]=[CH:24][N:23]4[C:28]=3[C:29]([O:31]CC)=[O:30])=[CH:16][CH:15]=2)[C:7]([CH:11]=[O:12])=[C:8]([Cl:10])[N:9]=1)[CH2:2][CH2:3][CH3:4].[BH4-].[Na+]>C(O)C>[CH2:1]([C:5]1[N:6]([CH2:13][C:14]2[CH:19]=[CH:18][C:17]([C:20]3[N:21]=[C:22]4[CH:27]=[CH:26][CH:25]=[CH:24][N:23]4[C:28]=3[C:29]([OH:31])=[O:30])=[CH:16][CH:15]=2)[C:7]([CH2:11][OH:12])=[C:8]([Cl:10])[N:9]=1)[CH2:2][CH2:3][CH3:4]"]}
{"input": "CCI.CCNCC(C)N1C2=CC=C(Cl)C=C2SC2=CC=C(C#N)C=C21.CCOC(C)=O.CN(C)C=O.O.O=C([O-])[O-].[Na+]", "output": "CCN(CC)CC(C)N1C2=CC=C(Cl)C=C2SC2=CC=C(C#N)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]2[C:13](=[CH:14][CH:15]=1)[N:12]([CH:16]([CH3:21])[CH2:17][NH:18][CH2:19][CH3:20])[C:11]1[CH:10]=[C:9]([C:22]#[N:23])[CH:8]=[CH:7][C:6]=1[S:5]2.I[CH2:25][CH3:26].C(=O)([O-])[O-].[Na+].[Na+].O>CN(C)C=O.C(OCC)(=O)C>[Cl:1][C:2]1[CH:3]=[C:4]2[C:13](=[CH:14][CH:15]=1)[N:12]([CH:16]([CH3:21])[CH2:17][N:18]([CH2:25][CH3:26])[CH2:19][CH3:20])[C:11]1[CH:10]=[C:9]([C:22]#[N:23])[CH:8]=[CH:7][C:6]=1[S:5]2"]}
{"input": "C1=CC=NC=C1.CCOC(=O)CC(=O)Cl.ClCCl.NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1N", "output": "CCOC(=O)CC(=O)NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:16])([F:15])[C:3]1[C:4]([NH2:14])=[C:5]([NH2:13])[CH:6]=[C:7]([C:9]([F:12])([F:11])[F:10])[CH:8]=1.N1C=CC=CC=1.Cl[C:24](=[O:31])[CH2:25][C:26]([O:28][CH2:29][CH3:30])=[O:27]>C(Cl)Cl>[NH2:14][C:4]1[C:3]([C:2]([F:15])([F:16])[F:1])=[CH:8][C:7]([C:9]([F:12])([F:11])[F:10])=[CH:6][C:5]=1[NH:13][C:24](=[O:31])[CH2:25][C:26]([O:28][CH2:29][CH3:30])=[O:27]"]}
{"input": "CC(C)CI.CCCCI.COC1=NC(N)=C(Cl)C=C1C(=O)CCC1CCNCC1.COC1=NC(N)=CC=C1C(=O)CCC1CCNCC1", "output": "COC1=NC(N)=C(Cl)C=C1C(=O)CCC1CCN(CC(C)C)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:7]=[C:6]([O:8][CH3:9])[C:5]([C:10](=[O:19])[CH2:11][CH2:12][CH:13]2[CH2:18][CH2:17][NH:16][CH2:15][CH2:14]2)=[CH:4][C:3]=1[Cl:20].I[CH2:22][CH:23]([CH3:25])[CH3:24].NC1N=C(OC)C(C(=O)CCC2CCNCC2)=CC=1.ICCCC>>[NH2:1][C:2]1[N:7]=[C:6]([O:8][CH3:9])[C:5]([C:10](=[O:19])[CH2:11][CH2:12][CH:13]2[CH2:18][CH2:17][N:16]([CH2:22][CH:23]([CH3:25])[CH3:24])[CH2:15][CH2:14]2)=[CH:4][C:3]=1[Cl:20]"]}
{"input": "BrBr.CCOC(C)=O.Cl.ClC(Cl)(Cl)Cl.ClCCl.O=C(CC1CCCC1)NC1=CC=C2CCCC(=O)C2=C1", "output": "O=C(CC1CCCC1)NC1=CC=C2CCC(Br)C(=O)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([CH2:6][C:7]([NH:9][C:10]2[CH:19]=[C:18]3[C:13]([CH2:14][CH2:15][CH2:16][C:17]3=[O:20])=[CH:12][CH:11]=2)=[O:8])[CH2:5][CH2:4][CH2:3][CH2:2]1.[Br:21]Br.C(Cl)(Cl)(Cl)Cl.C(OCC)(=O)C>Cl.C(Cl)Cl>[Br:21][CH:16]1[CH2:15][CH2:14][C:13]2[C:18](=[CH:19][C:10]([NH:9][C:7](=[O:8])[CH2:6][CH:1]3[CH2:2][CH2:3][CH2:4][CH2:5]3)=[CH:11][CH:12]=2)[C:17]1=[O:20]"]}
{"input": "CN(C)C=O.ClC(Cl)Cl.O=C([O-])C1=CC2=NC=CC(Cl)=C2S1.O=S(Cl)Cl.[BH4-].[Li+].[Na+]", "output": "OCC1=CC2=NC=CC(Cl)=C2S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Li+].[Cl:2][C:3]1[CH:8]=[CH:7][N:6]=[C:5]2[CH:9]=[C:10]([C:12]([O-])=[O:13])[S:11][C:4]=12.S(Cl)(Cl)=O.[BH4-].[Na+]>CN(C=O)C.C(Cl)(Cl)Cl>[OH:13][CH2:12][C:10]1[S:11][C:4]2[C:5](=[N:6][CH:7]=[CH:8][C:3]=2[Cl:2])[CH:9]=1"]}
{"input": "CCO.COC1=CC2=C(C=C1Cl)CCN(C)C[C@H]2C1=CC=CC=C1.O.[H][H].[Na+].[OH-].[Pd]", "output": "COC1=CC=C2CCN(C)C[C@@H](C3=CC=CC=C3)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:19]([O:20][CH3:21])=[CH:18][C:5]2[C@H:6]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=3)[CH2:7][N:8]([CH3:11])[CH2:9][CH2:10][C:4]=2[CH:3]=1.[OH-].[Na+].[H][H]>C(O)C.O.[Pd]>[CH3:21][O:20][C:19]1[CH:2]=[CH:3][C:4]2[CH2:10][CH2:9][N:8]([CH3:11])[CH2:7][C@@H:6]([C:12]3[CH:13]=[CH:14][CH:15]=[CH:16][CH:17]=3)[C:5]=2[CH:18]=1"]}
{"input": "COC(=O)C1=CC(O)=CC(OCC=C(C)C)=C1.ClC1=CC=CC=C1CBr.O=C([O-])[O-].[K+]", "output": "COC(=O)C1=CC(OCC=C(C)C)=CC(OCC2=CC=CC=C2Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(=O)([O-])[O-].[K+].[K+].[Cl:7][C:8]1[CH:15]=[CH:14][CH:13]=[CH:12][C:9]=1[CH2:10]Br.[CH3:16][O:17][C:18](=[O:32])[C:19]1[CH:24]=[C:23]([O:25][CH2:26][CH:27]=[C:28]([CH3:30])[CH3:29])[CH:22]=[C:21]([OH:31])[CH:20]=1>>[CH3:16][O:17][C:18](=[O:32])[C:19]1[CH:24]=[C:23]([O:25][CH2:26][CH:27]=[C:28]([CH3:29])[CH3:30])[CH:22]=[C:21]([O:31][CH2:10][C:9]2[CH:12]=[CH:13][CH:14]=[CH:15][C:8]=2[Cl:7])[CH:20]=1"]}
{"input": "CC#N.CCOC(=O)CC1CCC(C2=NC3=C(C4=CC=C(C5=CC=CC=C5)N=C4)C=NN3C(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)=C2)CC1.O=C1CCC(=O)N1Br", "output": "CCOC(=O)CC1CCC(C2=NC3=C(C4=CC=C(C5=CC=CC=C5)N=C4)C=NN3C(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)=C2Br)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][Si:2]([CH3:50])([CH3:49])[CH2:3][CH2:4][O:5][CH2:6][N:7]([CH2:41][O:42][CH2:43][CH2:44][Si:45]([CH3:48])([CH3:47])[CH3:46])[C:8]1[N:13]2[N:14]=[CH:15][C:16]([C:17]3[CH:18]=[N:19][C:20]([C:23]4[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=4)=[CH:21][CH:22]=3)=[C:12]2[N:11]=[C:10]([CH:29]2[CH2:34][CH2:33][CH:32]([CH2:35][C:36]([O:38][CH2:39][CH3:40])=[O:37])[CH2:31][CH2:30]2)[CH:9]=1.[Br:51]N1C(=O)CCC1=O>C(#N)C>[CH3:46][Si:45]([CH3:48])([CH3:47])[CH2:44][CH2:43][O:42][CH2:41][N:7]([CH2:6][O:5][CH2:4][CH2:3][Si:2]([CH3:1])([CH3:49])[CH3:50])[C:8]1[N:13]2[N:14]=[CH:15][C:16]([C:17]3[CH:18]=[N:19][C:20]([C:23]4[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=4)=[CH:21][CH:22]=3)=[C:12]2[N:11]=[C:10]([CH:29]2[CH2:34][CH2:33][CH:32]([CH2:35][C:36]([O:38][CH2:39][CH3:40])=[O:37])[CH2:31][CH2:30]2)[C:9]=1[Br:51]"]}
{"input": "C1=CC=CC=C1.O=C(O)CC(CC1=CC=CC=C1)C1=CC=C(OC2=CC=C(C(F)(F)F)C=C2)C=C1.O=S(Cl)Cl", "output": "O=C1CC(C2=CC=C(OC3=CC=C(C(F)(F)F)C=C3)C=C2)CC2=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:29])([F:28])[C:3]1[CH:27]=[CH:26][C:6]([O:7][C:8]2[CH:13]=[CH:12][C:11]([CH:14]([CH2:19][C:20]3[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=3)[CH2:15][C:16](O)=[O:17])=[CH:10][CH:9]=2)=[CH:5][CH:4]=1.S(Cl)(Cl)=O>C1C=CC=CC=1>[F:29][C:2]([F:28])([F:1])[C:3]1[CH:27]=[CH:26][C:6]([O:7][C:8]2[CH:13]=[CH:12][C:11]([CH:14]3[CH2:19][C:20]4[C:25](=[CH:24][CH:23]=[CH:22][CH:21]=4)[C:16](=[O:17])[CH2:15]3)=[CH:10][CH:9]=2)=[CH:5][CH:4]=1"]}
{"input": "C1NCC12COC2.CCOC(C)=O.CN(C)C=O.IC1=CC=C(I)C=C1.O=C(O)C(=O)O.O=P([O-])([O-])[O-].OC1=CC=C2C=CC=CC2=C1C1=C(O)C=CC2=CC=CC=C12.[Cu]I.[K+]", "output": "IC1=CC=C(N2CC3(COC3)C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["I[C:2]1[CH:7]=[CH:6][C:5]([I:8])=[CH:4][CH:3]=1.C(O)(=O)C(O)=O.[CH2:15]1[C:18]2([CH2:21][NH:20][CH2:19]2)[CH2:17][O:16]1.C1C=CC2C(C3C(O)=CC=C4C=3C=CC=C4)=C(O)C=CC=2C=1.[O-]P([O-])([O-])=O.[K+].[K+].[K+]>CN(C=O)C.CCOC(C)=O.[Cu]I>[I:8][C:5]1[CH:6]=[CH:7][C:2]([N:20]2[CH2:21][C:18]3([CH2:15][O:16][CH2:17]3)[CH2:19]2)=[CH:3][CH:4]=1"]}
{"input": "CC(C)N.CCC1=NN=C2C(Cl)=NC3=CC=CC=C3N12.CN(C)C=O", "output": "CCC1=NN=C2C(NC(C)C)=NC3=CC=CC=C3N12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([NH2:4])([CH3:3])[CH3:2].Cl[C:6]1[C:7]2[N:8]([C:16]([CH2:19][CH3:20])=[N:17][N:18]=2)[C:9]2[C:14]([N:15]=1)=[CH:13][CH:12]=[CH:11][CH:10]=2>CN(C)C=O>[CH:1]([NH:4][C:6]1[C:7]2[N:8]([C:16]([CH2:19][CH3:20])=[N:17][N:18]=2)[C:9]2[C:14]([N:15]=1)=[CH:13][CH:12]=[CH:11][CH:10]=2)([CH3:3])[CH3:2]"]}
{"input": "CCNCC1=CC=CC=C1.CCO.CS(=O)(=O)NC1=CC=C(CCOS(C)(=O)=O)C=C1", "output": "CCN(CCC1=CC=C(NS(C)(=O)=O)C=C1)CC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["S(O[CH2:6][CH2:7][C:8]1[CH:13]=[CH:12][C:11]([NH:14][S:15]([CH3:18])(=[O:17])=[O:16])=[CH:10][CH:9]=1)(=O)(=O)C.[CH2:19]([NH:21][CH2:22][C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)[CH3:20]>C(O)C>[CH2:22]([N:21]([CH2:6][CH2:7][C:8]1[CH:13]=[CH:12][C:11]([NH:14][S:15]([CH3:18])(=[O:17])=[O:16])=[CH:10][CH:9]=1)[CH2:19][CH3:20])[C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)[C-]2C=CC=C2)C=C1.C1CCC2=NCCCN2CC1.CC1=NOC(C)=C1C1=CC(I)=C2C(=C1)NC(=O)N2C1CC1.CS(C)=O.ClCCl.Cl[Pd]Cl.O.[Fe+2]", "output": "CC1=CC=C2N=CC=CC2=C1C1=CC(C2=C(C)ON=C2C)=CC2=C1N(C1CC1)C(=O)N2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([N:4]2[C:8]3[C:9](I)=[CH:10][C:11]([C:13]4[C:14]([CH3:19])=[N:15][O:16][C:17]=4[CH3:18])=[CH:12][C:7]=3[NH:6][C:5]2=[O:21])[CH2:3][CH2:2]1.[CH2:22](Cl)Cl.[CH2:25]1[CH2:35][CH2:34][N:33]2[C:28](=N[CH2:30][CH2:31][CH2:32]2)[CH2:27][CH2:26]1>CS(C)=O.O.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2]>[CH:1]1([N:4]2[C:8]3[C:9]([C:26]4[C:25]([CH3:22])=[CH:35][CH:34]=[C:28]5[C:27]=4[CH:30]=[CH:31][CH:32]=[N:33]5)=[CH:10][C:11]([C:13]4[C:14]([CH3:19])=[N:15][O:16][C:17]=4[CH3:18])=[CH:12][C:7]=3[NH:6][C:5]2=[O:21])[CH2:3][CH2:2]1"]}
{"input": "CC(=O)N(C)C.ClC1=CC=C(Cl)N=N1.NC1CCN(CC2=CC=C(Cl)C=C2)CC1.O.O=C([O-])[O-].[Na+]", "output": "ClC1=CC=C(CN2CCC(NC3=CC=C(Cl)N=N3)CC2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:15]=[CH:14][C:5]([CH2:6][N:7]2[CH2:12][CH2:11][CH:10]([NH2:13])[CH2:9][CH2:8]2)=[CH:4][CH:3]=1.[Cl:16][C:17]1[N:18]=[N:19][C:20](Cl)=[CH:21][CH:22]=1.C(=O)([O-])[O-].[Na+].[Na+]>CC(N(C)C)=O.O>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:6][N:7]2[CH2:8][CH2:9][CH:10]([NH:13][C:20]3[N:19]=[N:18][C:17]([Cl:16])=[CH:22][CH:21]=3)[CH2:11][CH2:12]2)=[CH:14][CH:15]=1"]}
{"input": "CC1=C(C(=O)O)C(C2=CC=CC(Cl)=C2)NC(=O)N1.CCN=C=NCCCN(C)C.CN(C)C=O.COC(=O)CNCC=CC1=CC=CC=C1.Cl", "output": "COC(=O)CN(CC=CC1=CC=CC=C1)C(=O)C1=C(C)NC(=O)NC1C1=CC=CC(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]2[C:13]([C:14]([OH:16])=O)=[C:12]([CH3:17])[NH:11][C:10](=[O:18])[NH:9]2)[CH:5]=[CH:6][CH:7]=1.[C:19]1([CH:25]=[CH:26][CH2:27][NH:28][CH2:29][C:30]([O:32][CH3:33])=[O:31])[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1.CCN=C=NCCCN(C)C.Cl>CN(C=O)C>[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]2[C:13]([C:14]([N:28]([CH2:29][C:30]([O:32][CH3:33])=[O:31])[CH2:27][CH:26]=[CH:25][C:19]3[CH:20]=[CH:21][CH:22]=[CH:23][CH:24]=3)=[O:16])=[C:12]([CH3:17])[NH:11][C:10](=[O:18])[NH:9]2)[CH:5]=[CH:6][CH:7]=1"]}
{"input": "CC(C)(C)OC(=O)NC1=CC=C(OC2=NC(C3=CC=CN=C3)=NC=C2C(=O)O)C=C1.ClCCl.O=C(O)C(F)(F)F", "output": "NC1=CC=C(OC2=NC(C3=CC=CN=C3)=NC=C2C(=O)O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([NH:8][C:9]1[CH:30]=[CH:29][C:12]([O:13][C:14]2[C:19]([C:20]([OH:22])=[O:21])=[CH:18][N:17]=[C:16]([C:23]3[CH:24]=[N:25][CH:26]=[CH:27][CH:28]=3)[N:15]=2)=[CH:11][CH:10]=1)=O)(C)(C)C.C(O)(C(F)(F)F)=O>C(Cl)Cl>[NH2:8][C:9]1[CH:30]=[CH:29][C:12]([O:13][C:14]2[C:19]([C:20]([OH:22])=[O:21])=[CH:18][N:17]=[C:16]([C:23]3[CH:24]=[N:25][CH:26]=[CH:27][CH:28]=3)[N:15]=2)=[CH:11][CH:10]=1"]}
{"input": "CCO.CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@H](N)C[C@]2(C)[C@@H](C4(C)OCCO4)CC[C@@H]32)C[C@@H]1O.Cl.O.O=C([O-])O.O=C1CCCCC1.[BH3-]C#N.[Na+]", "output": "CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@H](NC2CCCCC2)C[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C[C@@H]1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1O[C:4]([C@@H:6]2[C@:23]3([CH3:24])[C@H:9]([C@H:10]4[C@H:20]([C@H:21]([NH2:25])[CH2:22]3)[C@:18]3([CH3:19])[C@H:13]([CH2:14][C@H:15]([OH:29])[C@@H:16]([O:26][CH2:27][CH3:28])[CH2:17]3)[CH2:12][CH2:11]4)[CH2:8][CH2:7]2)([CH3:5])[O:3]C1.[C:31]1(=O)[CH2:36][CH2:35][CH2:34][CH2:33][CH2:32]1.C([BH3-])#N.[Na+].C([O-])(O)=O.[Na+]>C(O)C.Cl.O>[CH:31]1([NH:25][C@@H:21]2[CH2:22][C@@:23]3([CH3:24])[C@@H:9]([CH2:8][CH2:7][C@@H:6]3[C:4](=[O:3])[CH3:5])[C@H:10]3[C@H:20]2[C@:18]2([CH3:19])[C@@H:13]([CH2:12][CH2:11]3)[CH2:14][C@H:15]([OH:29])[C@@H:16]([O:26][CH2:27][CH3:28])[CH2:17]2)[CH2:36][CH2:35][CH2:34][CH2:33][CH2:32]1"]}
{"input": "CC(C)(C)O.CC1=CC=C2C=C(CN=[N+]=[N-])C=NC2=C1.CCC(=O)NCC1=C(C)C=C(NC(=O)OC(C)(C)C)N=C1C.O.O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.O=S(=O)([O-])[O-].[Cu+2].[Na+]", "output": "CC1=CC=C2C=C(CN3C=C(C(=O)NCC4=C(C)C=C(NC(=O)OC(C)(C)C)N=C4C)N=N3)C=NC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]([CH2:4][C:5]1[CH:6]=[N:7][C:8]2[C:13]([CH:14]=1)=[CH:12][CH:11]=[C:10]([CH3:15])[CH:9]=2)=[N+:2]=[N-:3].[CH3:16][C:17]1[C:22]([CH2:23][NH:24][C:25](=[O:28])[CH2:26][CH3:27])=[C:21]([CH3:29])[N:20]=[C:19]([NH:30][C:31](=[O:37])[O:32][C:33]([CH3:36])([CH3:35])[CH3:34])[CH:18]=1.O.O=C1O[C@H]([C@H](CO)O)C([O-])=C1O.[Na+]>CC(O)(C)C.O.O.O.O.O.S([O-])([O-])(=O)=O.[Cu+2]>[CH3:16][C:17]1[C:22]([CH2:23][NH:24][C:25]([C:26]2[N:3]=[N:2][N:1]([CH2:4][C:5]3[CH:6]=[N:7][C:8]4[C:13]([CH:14]=3)=[CH:12][CH:11]=[C:10]([CH3:15])[CH:9]=4)[CH:27]=2)=[O:28])=[C:21]([CH3:29])[N:20]=[C:19]([NH:30][C:31](=[O:37])[O:32][C:33]([CH3:35])([CH3:34])[CH3:36])[CH:18]=1"]}
{"input": "CCN1C=C(C(=O)O)C(=O)C2=CN=C(N3CCNCC3)N=C21.S=C=NC1=CC=CC=C1Cl", "output": "CCN1C=C(C(=O)O)C(=O)C2=CN=C(N3CCN(C(=S)NC4=CC=CC=C4Cl)CC3)N=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][CH2:2][N:3]1[C:9]2[N:10]=[C:11]([N:14]3[CH2:19][CH2:18][NH:17][CH2:16][CH2:15]3)[N:12]=[CH:13][C:8]=2[C:6](=[O:7])[C:5]([C:20]([OH:22])=[O:21])=[CH:4]1.[Cl:23][C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][C:25]=1[N:30]=[C:31]=[S:32]>>[Cl:23][C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][C:25]=1[NH:30][C:31]([N:17]1[CH2:18][CH2:19][N:14]([C:11]2[N:12]=[CH:13][C:8]3[C:6](=[O:7])[C:5]([C:20]([OH:22])=[O:21])=[CH:4][N:3]([CH2:2][CH3:1])[C:9]=3[N:10]=2)[CH2:15][CH2:16]1)=[S:32]"]}
{"input": "CCN(CC)CC.CS(=O)(=O)Cl.ClCCl.NCC1=CC=C(N2N=C(C(F)(F)F)C3=C2CCCC3)C=C1", "output": "CS(=O)(=O)NCC1=CC=C(N2N=C(C(F)(F)F)C3=C2CCCC3)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:21])([F:20])[C:3]1[C:11]2[CH2:10][CH2:9][CH2:8][CH2:7][C:6]=2[N:5]([C:12]2[CH:17]=[CH:16][C:15]([CH2:18][NH2:19])=[CH:14][CH:13]=2)[N:4]=1.C(N(CC)CC)C.[CH3:29][S:30](Cl)(=[O:32])=[O:31]>ClCCl>[F:21][C:2]([F:1])([F:20])[C:3]1[C:11]2[CH2:10][CH2:9][CH2:8][CH2:7][C:6]=2[N:5]([C:12]2[CH:17]=[CH:16][C:15]([CH2:18][NH:19][S:30]([CH3:29])(=[O:32])=[O:31])=[CH:14][CH:13]=2)[N:4]=1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC#N.CC(=O)[O-].CCN(CC)CC.CCOC(=O)/C=C\\CNC(=O)C1=CC(OC)=C(OC)C=C1I.[Pd+2]", "output": "CCOC(=O)/C=C1\\CNC(=O)C2=CC(OC)=C(OC)C=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.CCN(CC)CC.I[C:28]1[CH:44]=[C:43]([O:45][CH3:46])[C:42]([O:47][CH3:48])=[CH:41][C:29]=1[C:30]([NH:32][CH2:33]/[CH:34]=[CH:35]\\[C:36]([O:38][CH2:39][CH3:40])=[O:37])=[O:31]>CC#N.CC([O-])=O.CC([O-])=O.[Pd+2]>[CH3:46][O:45][C:43]1[CH:44]=[C:28]2[C:29](=[CH:41][C:42]=1[O:47][CH3:48])[C:30](=[O:31])[NH:32][CH2:33]/[C:34]/2=[CH:35]\\[C:36]([O:38][CH2:39][CH3:40])=[O:37]"]}
{"input": "C1COCCN1.C1COCCO1.CCOC(C)=O.COC1=CC=C(CNS(=O)(=O)CC2=CC=C(Br)C=C2)C(OC)=C1.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.O=C([O-])[O-].[Cs+].[Pd]", "output": "COC1=CC=C(CNS(=O)(=O)CC2=CC=C(N3CCOCC3)C=C2)C(OC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][C:5]([CH2:8][S:9]([NH:12][CH2:13][C:14]2[CH:19]=[CH:18][C:17]([O:20][CH3:21])=[CH:16][C:15]=2[O:22][CH3:23])(=[O:11])=[O:10])=[CH:4][CH:3]=1.[NH:24]1[CH2:29][CH2:28][O:27][CH2:26][CH2:25]1.C(=O)([O-])[O-].[Cs+].[Cs+]>O1CCOCC1.C(OCC)(=O)C.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd]>[CH3:23][O:22][C:15]1[CH:16]=[C:17]([O:20][CH3:21])[CH:18]=[CH:19][C:14]=1[CH2:13][NH:12][S:9]([CH2:8][C:5]1[CH:6]=[CH:7][C:2]([N:24]2[CH2:29][CH2:28][O:27][CH2:26][CH2:25]2)=[CH:3][CH:4]=1)(=[O:11])=[O:10]"]}
{"input": "C1COCCO1.CC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)NCC2=CC=C(C(C)C)C=C2)C1.CC(C)OC(C)C.Cl.ClC(Cl)Cl", "output": "CC(=O)N1CCN[C@@H](C(=O)NCC2=CC=C(C(C)C)C=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([N:8]1[CH2:13][CH2:12][N:11]([C:14](=[O:16])[CH3:15])[CH2:10][C@@H:9]1[C:17](=[O:29])[NH:18][CH2:19][C:20]1[CH:25]=[CH:24][C:23]([CH:26]([CH3:28])[CH3:27])=[CH:22][CH:21]=1)=O)(C)(C)C.Cl.O1CCOCC1>C(Cl)(Cl)Cl.C(OC(C)C)(C)C>[CH:26]([C:23]1[CH:22]=[CH:21][C:20]([CH2:19][NH:18][C:17]([C@H:9]2[CH2:10][N:11]([C:14](=[O:16])[CH3:15])[CH2:12][CH2:13][NH:8]2)=[O:29])=[CH:25][CH:24]=1)([CH3:28])[CH3:27]"]}
{"input": "CCO.CCOC(=O)CC#N.NCC1=CC=CC(Cl)=C1", "output": "N#CCC(=O)NCC1=CC=CC(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH2:3][C:4]([O:6]CC)=O)#[N:2].[Cl:9][C:10]1[CH:11]=[C:12]([CH:15]=[CH:16][CH:17]=1)[CH2:13][NH2:14]>C(O)C>[Cl:9][C:10]1[CH:11]=[C:12]([CH:15]=[CH:16][CH:17]=1)[CH2:13][NH:14][C:4](=[O:6])[CH2:3][C:1]#[N:2]"]}
{"input": "C1=CC=NC=C1.CN(C1=CC=CC(NC(=O)C2=CC=CC(C(C)(C)C#N)=C2)=C1)C1=NC=C2N=C(N)SC2=N1.O=C(Cl)C=CC1=CC=CC=C1.O=C([O-])O.[Na+]", "output": "CN(C1=CC=CC(NC(=O)C2=CC=CC(C(C)(C)C#N)=C2)=C1)C1=NC=C2N=C(NC(=O)/C=C/C3=CC=CC=C3)SC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[S:3][C:4]2[N:5]=[C:6]([N:11]([CH3:32])[C:12]3[CH:13]=[C:14]([NH:18][C:19](=[O:31])[C:20]4[CH:25]=[CH:24][CH:23]=[C:22]([C:26]([C:29]#[N:30])([CH3:28])[CH3:27])[CH:21]=4)[CH:15]=[CH:16][CH:17]=3)[N:7]=[CH:8][C:9]=2[N:10]=1.[C:33](Cl)(=[O:42])[CH:34]=[CH:35][C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1.C(=O)([O-])O.[Na+]>N1C=CC=CC=1>[C:29]([C:26]([C:22]1[CH:21]=[C:20]([CH:25]=[CH:24][CH:23]=1)[C:19]([NH:18][C:14]1[CH:15]=[CH:16][CH:17]=[C:12]([N:11]([CH3:32])[C:6]2[N:7]=[CH:8][C:9]3[N:10]=[C:2]([NH:1][C:33](=[O:42])/[CH:34]=[CH:35]/[C:36]4[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=4)[S:3][C:4]=3[N:5]=2)[CH:13]=1)=[O:31])([CH3:27])[CH3:28])#[N:30]"]}
{"input": "C1CCOC1.CC(=O)NC1=CC=CC(C(=O)C2=CC=C3NC(=O)C(=CO)C3=C2)=C1.NC1=CC=C(N2CCOCC2)C=C1", "output": "CC(=O)NC1=CC=CC(C(=O)C2=CC=C3NC(=O)C(=CNC4=CC=C(N5CCOCC5)C=C4)C3=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O[CH:2]=[C:3]1[C:11]2[C:6](=[CH:7][CH:8]=[C:9]([C:12]([C:14]3[CH:15]=[C:16]([NH:20][C:21](=[O:23])[CH3:22])[CH:17]=[CH:18][CH:19]=3)=[O:13])[CH:10]=2)[NH:5][C:4]1=[O:24].[NH2:25][C:26]1[CH:31]=[CH:30][C:29]([N:32]2[CH2:37][CH2:36][O:35][CH2:34][CH2:33]2)=[CH:28][CH:27]=1>C1COCC1>[N:32]1([C:29]2[CH:28]=[CH:27][C:26]([NH:25][CH:2]=[C:3]3[C:11]4[C:6](=[CH:7][CH:8]=[C:9]([C:12]([C:14]5[CH:15]=[C:16]([NH:20][C:21](=[O:23])[CH3:22])[CH:17]=[CH:18][CH:19]=5)=[O:13])[CH:10]=4)[NH:5][C:4]3=[O:24])=[CH:31][CH:30]=2)[CH2:33][CH2:34][O:35][CH2:36][CH2:37]1"]}
{"input": "CCCCCCCCCCC1CO1.COC1=CC=C(CC(C)(C)N)C=C1", "output": "CCCCCCCCCCC(O)CNC(C)(C)CC1=CC=C(OC)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[CH:3]([CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13])[CH2:2]1.[CH3:14][C:15]([NH2:26])([CH3:25])[CH2:16][C:17]1[CH:22]=[CH:21][C:20]([O:23][CH3:24])=[CH:19][CH:18]=1>>[OH:1][CH:3]([CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13])[CH2:2][NH:26][C:15]([CH3:25])([CH3:14])[CH2:16][C:17]1[CH:22]=[CH:21][C:20]([O:23][CH3:24])=[CH:19][CH:18]=1"]}
{"input": "CC1=C(C(=O)O)C(C2=CC=CC(Cl)=C2)=NO1.CCN(CC)CC.CCOC(C)=O.CN1C=C[N+](C)=C1Cl.COC1=CC(N2CCOCC2)=CC=C1C(=O)NN.ClCCl.[Cl-]", "output": "COC1=CC(N2CCOCC2)=CC=C1C1=NN=C(C2=C(C)ON=C2C2=CC=CC(Cl)=C2)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([C:8]2[C:12]([C:13]([OH:15])=O)=[C:11]([CH3:16])[O:10][N:9]=2)[CH:5]=[CH:6][CH:7]=1.[CH3:17][O:18][C:19]1[CH:28]=[C:27]([N:29]2[CH2:34][CH2:33][O:32][CH2:31][CH2:30]2)[CH:26]=[CH:25][C:20]=1[C:21]([NH:23][NH2:24])=O.[Cl-].ClC1N(C)C=C[N+]=1C.C(N(CC)CC)C>ClCCl.C(OCC)(=O)C>[Cl:1][C:2]1[CH:3]=[C:4]([C:8]2[C:12]([C:13]3[O:15][C:21]([C:20]4[CH:25]=[CH:26][C:27]([N:29]5[CH2:34][CH2:33][O:32][CH2:31][CH2:30]5)=[CH:28][C:19]=4[O:18][CH3:17])=[N:23][N:24]=3)=[C:11]([CH3:16])[O:10][N:9]=2)[CH:5]=[CH:6][CH:7]=1"]}
{"input": "CC1(C)OC(N[C@@H](CCO[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=NS(=O)(=O)C1C1=CC=C(OCC2=CC=CC=C2)C=C1.CO.Cl.[Na+].[OH-]", "output": "CC1(C)OC(N[C@@H](CCO)C2=CC=CC=C2)=NS(=O)(=O)C1C1=CC=C(OCC2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9]1[CH:14]=[CH:13][C:12]([CH:15]2[C:20]([CH3:22])([CH3:21])[O:19][C:18]([NH:23][C@H:24]([C:35]3[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=3)[CH2:25][CH2:26][O:27][Si](C(C)(C)C)(C)C)=[N:17][S:16]2(=[O:42])=[O:41])=[CH:11][CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Cl.[OH-].[Na+]>CO>[CH2:1]([O:8][C:9]1[CH:10]=[CH:11][C:12]([CH:15]2[C:20]([CH3:22])([CH3:21])[O:19][C:18]([NH:23][C@H:24]([C:35]3[CH:36]=[CH:37][CH:38]=[CH:39][CH:40]=3)[CH2:25][CH2:26][OH:27])=[N:17][S:16]2(=[O:41])=[O:42])=[CH:13][CH:14]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "CN(C)CC1=CN2N=C(C3=CC=CC(COS(C)(=O)=O)=C3)N=C(N3CCOCC3)C2=C1.CN1CCCC1=O.CS(=O)[O-].O.[Na+]", "output": "CN(C)CC1=CN2N=C(C3=CC=CC(CS(C)(=O)=O)=C3)N=C(N3CCOCC3)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CS(O[CH2:6][C:7]1[CH:12]=[CH:11][CH:10]=[C:9]([C:13]2[N:18]=[C:17]([N:19]3[CH2:24][CH2:23][O:22][CH2:21][CH2:20]3)[C:16]3=[CH:25][C:26]([CH2:28][N:29]([CH3:31])[CH3:30])=[CH:27][N:15]3[N:14]=2)[CH:8]=1)(=O)=O.[CH3:32][S:33]([O-:35])=[O:34].[Na+].O>CN1CCCC1=O>[CH3:31][N:29]([CH3:30])[CH2:28][C:26]1[CH:25]=[C:16]2[N:15]([CH:27]=1)[N:14]=[C:13]([C:9]1[CH:10]=[CH:11][CH:12]=[C:7]([CH2:6][S:33]([CH3:32])(=[O:35])=[O:34])[CH:8]=1)[N:18]=[C:17]2[N:19]1[CH2:24][CH2:23][O:22][CH2:21][CH2:20]1"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC#N.CC1=CC=CC=C1.O=C(C1=CC=CC=C1)C1=CN2C=C(Br)C=CC2=N1.O=C([O-])[O-].OB(O)C1=CC=CC=C1.[Na+]", "output": "O=C(C1=CC=CC=C1)C1=CN2C=C(C3=CC=CC=C3)C=CC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[CH:4][C:5]2[N:6]([CH:8]=[C:9]([C:11]([C:13]3[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=3)=[O:12])[N:10]=2)[CH:7]=1.[C:19]1(B(O)O)[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1.C(=O)([O-])[O-].[Na+].[Na+].C(#N)C>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.C1(C)C=CC=CC=1>[C:13]1([C:11]([C:9]2[N:10]=[C:5]3[CH:4]=[CH:3][C:2]([C:19]4[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=4)=[CH:7][N:6]3[CH:8]=2)=[O:12])[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1"]}
{"input": "CN1CCN(C2=CC=C(NC3=NN4C(Br)=CC=C4C=N3)C=C2)CC1.OB(O)C1=CN=C2C=CC=CC2=C1", "output": "CN1CCN(C2=CC=C(NC3=NN4C(C5=CN=C6C=CC=CC6=C5)=CC=C4C=N3)C=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[N:10]2[C:5]([CH:6]=[N:7][C:8]([NH:11][C:12]3[CH:17]=[CH:16][C:15]([N:18]4[CH2:23][CH2:22][N:21]([CH3:24])[CH2:20][CH2:19]4)=[CH:14][CH:13]=3)=[N:9]2)=[CH:4][CH:3]=1.[N:25]1[C:34]2[C:29](=[CH:30][CH:31]=[CH:32][CH:33]=2)[CH:28]=[C:27](B(O)O)[CH:26]=1>>[CH3:24][N:21]1[CH2:20][CH2:19][N:18]([C:15]2[CH:16]=[CH:17][C:12]([NH:11][C:8]3[N:7]=[CH:6][C:5]4=[CH:4][CH:3]=[C:2]([C:27]5[CH:26]=[N:25][C:34]6[C:29]([CH:28]=5)=[CH:30][CH:31]=[CH:32][CH:33]=6)[N:10]4[N:9]=3)=[CH:13][CH:14]=2)[CH2:23][CH2:22]1"]}
{"input": "CCOCC.CC[Mg]Br.O=C1CCC2=CC(F)=CC=C12", "output": "CCC1(O)CCC2=CC(F)=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([Mg]Br)[CH3:2].[F:5][C:6]1[CH:7]=[C:8]2[C:12](=[CH:13][CH:14]=1)[C:11](=[O:15])[CH2:10][CH2:9]2>C(OCC)C>[CH2:1]([C:11]1([OH:15])[C:12]2[C:8](=[CH:7][C:6]([F:5])=[CH:14][CH:13]=2)[CH2:9][CH2:10]1)[CH3:2]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC(C)(C)OC(=O)N1CCC(O)CC1.CCOC(=O)/N=N/C(=O)OCC.COC(=O)C1=CC(O)=CC=C1N", "output": "COC(=O)C1=CC(OC2CCN(C(=O)OC(C)(C)C)CC2)=CC=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:7]=[CH:6][C:5]([NH2:8])=[C:4]([C:9]([O:11][CH3:12])=[O:10])[CH:3]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.O[CH:33]1[CH2:38][CH2:37][N:36]([C:39]([O:41][C:42]([CH3:45])([CH3:44])[CH3:43])=[O:40])[CH2:35][CH2:34]1.CCOC(/N=N/C(OCC)=O)=O>C1COCC1>[C:42]([O:41][C:39]([N:36]1[CH2:37][CH2:38][CH:33]([O:1][C:2]2[CH:7]=[CH:6][C:5]([NH2:8])=[C:4]([C:9]([O:11][CH3:12])=[O:10])[CH:3]=2)[CH2:34][CH2:35]1)=[O:40])([CH3:45])([CH3:43])[CH3:44]"]}
{"input": "CC1=CC=CC=C1.CCOC(=O)CCC=O.NCC(=O)NCC1=CC=CC=C1", "output": "CCOC(=O)CCC1NC(=O)CN1CC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([NH:8][C:9](=[O:12])[CH2:10][NH2:11])C1C=CC=CC=1.O=[CH:14][CH2:15][CH2:16][C:17]([O:19][CH2:20][CH3:21])=[O:18].[C:22]1([CH3:28])[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1>>[CH2:28]([N:11]1[CH2:10][C:9](=[O:12])[NH:8][CH:14]1[CH2:15][CH2:16][C:17]([O:19][CH2:20][CH3:21])=[O:18])[C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1"]}
{"input": "CCOC(C)=O.COC1=CC=C([C@@H](C)N2C[C@H]([C@@H](C)OC3=NC(C4=CC=C(N5CCOCC5)C=C4)=CN4N=CC(C)=C34)CC2=O)C=C1.O=C(O)C(F)(F)F", "output": "CC1=C2C(O[C@H](C)[C@H]3CNC(=O)C3)=NC(C3=CC=C(N4CCOCC4)C=C3)=CN2N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["COC1C=CC([C@H]([N:11]2[CH2:15][C@H:14]([C@H:16]([O:18][C:19]3[C:20]4[N:21]([N:37]=[CH:38][C:39]=4[CH3:40])[CH:22]=[C:23]([C:25]4[CH:30]=[CH:29][C:28]([N:31]5[CH2:36][CH2:35][O:34][CH2:33][CH2:32]5)=[CH:27][CH:26]=4)[N:24]=3)[CH3:17])[CH2:13][C:12]2=[O:41])C)=CC=1>C(O)(C(F)(F)F)=O.C(OCC)(=O)C>[CH3:40][C:39]1[CH:38]=[N:37][N:21]2[CH:22]=[C:23]([C:25]3[CH:30]=[CH:29][C:28]([N:31]4[CH2:32][CH2:33][O:34][CH2:35][CH2:36]4)=[CH:27][CH:26]=3)[N:24]=[C:19]([O:18][C@@H:16]([C@H:14]3[CH2:15][NH:11][C:12](=[O:41])[CH2:13]3)[CH3:17])[C:20]=12"]}
{"input": "C1COCCO1.CC1(C)C2=CC=CC(P(C3=CC=CC=C3)C3=CC=CC=C3)=C2OC2=C(P(C3=CC=CC=C3)C3=CC=CC=C3)C=CC=C21.CNC(N)=O.N#CC1=CC=NC(Cl)=C1.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.O=C([O-])[O-].[Cs+].[Pd]", "output": "CNC(=O)NC1=CC(C#N)=CC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][N:9]=1)[C:5]#[N:6].C(=O)([O-])[O-].[Cs+].[Cs+].[CH3:16][NH:17][C:18]([NH2:20])=[O:19]>O1CCOCC1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd].CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2>[C:5]([C:4]1[CH:7]=[CH:8][N:9]=[C:2]([NH:20][C:18]([NH:17][CH3:16])=[O:19])[CH:3]=1)#[N:6]"]}
{"input": "C1CCNC1.ClCCl.O=C(O)[C@@H]1CCCN1C(=O)CCCC1=CC=CC=C1", "output": "O=C([C@@H]1CCCN1C(=O)CCCC1=CC=CC=C1)N1CCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH2:7][CH2:8][CH2:9][C:10]([N:12]2[CH2:19][CH2:18][CH2:17][C@H:13]2[C:14]([OH:16])=O)=[O:11])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[NH:20]1[CH2:24][CH2:23][CH2:22][CH2:21]1>C(Cl)Cl>[CH2:23]1[CH2:24][N:20]([C:14]([C@H:13]2[N:12]([C:10]([CH2:9][CH2:8][CH2:7][C:1]3[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=3)=[O:11])[CH2:19][CH2:18][CH2:17]2)=[O:16])[CH2:21][CH2:22]1", "[C:1]1([CH2:7][CH2:8][CH2:9][C:10]([N:12]2[CH2:19][CH2:18][CH2:17][C@H:13]2[C:14]([OH:16])=O)=[O:11])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[NH:20]1[CH2:24][CH2:23][CH2:22][CH2:21]1>C(Cl)Cl>[C:1]1([CH2:7][CH2:8][CH2:9][C:10]([N:12]2[CH2:19][CH2:18][CH2:17][C@H:13]2[C:14]([N:20]2[CH2:24][CH2:23][CH2:22][CH2:21]2)=[O:16])=[O:11])[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1"]}
{"input": "COC1=CC(Cl)=C(C(C)(C)O)C=C1NC(C)=O.ClCCl.O=S(Cl)Cl", "output": "C=C(C)C1=CC(NC(C)=O)=C(OC)C=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:7]([C:8](O)([CH3:10])[CH3:9])=[CH:6][C:5]([NH:12][C:13](=[O:15])[CH3:14])=[C:4]([O:16][CH3:17])[CH:3]=1.O=S(Cl)Cl>C(Cl)Cl>[Cl:1][C:2]1[C:7]([C:8]([CH3:10])=[CH2:9])=[CH:6][C:5]([NH:12][C:13](=[O:15])[CH3:14])=[C:4]([O:16][CH3:17])[CH:3]=1"]}
{"input": "BrCCC1=CC=CC=C1.CN(C)C=O.O=C1CCN(C(=O)OCC2=CC=CC=C2)N1.[H-].[Na+]", "output": "O=C1CCN(C(=O)OCC2=CC=CC=C2)N1CCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[CH2:3]([O:10][C:11]([N:13]1[CH2:17][CH2:16][C:15](=[O:18])[NH:14]1)=[O:12])[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.Br[CH2:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1>CN(C=O)C>[CH2:3]([O:10][C:11]([N:13]1[CH2:17][CH2:16][C:15](=[O:18])[N:14]1[CH2:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)=[O:12])[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1"]}
{"input": "CCO.CCOC(C)=O.CCOC(CNN)OCC.Cl.N#CCC(=O)C1=CC=CN=C1", "output": "CCOC(CN1N=C(C2=CC=CN=C2)C=C1N)OCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O=[C:2]([C:6]1[CH:7]=[N:8][CH:9]=[CH:10][CH:11]=1)[CH2:3][C:4]#[N:5].[CH2:12]([O:14][CH:15]([O:19][CH2:20][CH3:21])[CH2:16][NH:17][NH2:18])[CH3:13].Cl>C(O)C.C(OCC)(=O)C>[CH2:12]([O:14][CH:15]([O:19][CH2:20][CH3:21])[CH2:16][N:17]1[C:4]([NH2:5])=[CH:3][C:2]([C:6]2[CH:7]=[N:8][CH:9]=[CH:10][CH:11]=2)=[N:18]1)[CH3:13]"]}
{"input": "C1CCOC1.CC(C)[N-]C(C)C.CCC(C)(C=O)C1=CC=CC=C1.CCOC(=O)COCCP(=O)(OCC)OCC.[Li+]", "output": "CCOC(=O)C(=CC(C)(CC)C1=CC=CC=C1)OCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4](=[O:17])[CH2:5][O:6][CH2:7][CH2:8]P(OCC)(OCC)=O)[CH3:2].[Li+].CC([N-]C(C)C)C.[CH3:26][C:27]([C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1)([CH2:30][CH3:31])[CH:28]=O>C1COCC1>[CH2:1]([O:3][C:4](=[O:17])[C:5]([O:6][CH2:7][CH3:8])=[CH:28][C:27]([CH3:26])([C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1)[CH2:30][CH3:31])[CH3:2]"]}
{"input": "C1=CC=NC=C1.CC(=O)OC(C)=O.CCOC(C)=O.ClCCl.O=CC1=CC=C2C=CNC2=C1", "output": "CC(=O)N1C=CC2=CC=C(C=O)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[C:7]([CH:10]=[O:11])[CH:8]=2)[CH:3]=[CH:2]1.N1C=CC=CC=1.[C:18](OC(=O)C)(=[O:20])[CH3:19]>ClCCl.C(OCC)(=O)C>[C:18]([N:1]1[C:9]2[C:4](=[CH:5][CH:6]=[C:7]([CH:10]=[O:11])[CH:8]=2)[CH:3]=[CH:2]1)(=[O:20])[CH3:19]"]}
{"input": "C1CCCCC1.C1CCOC1.C[Si]1(C)CC[Si](C)(C)N1C1=CC=CC(F)=C1.O=C([O-])[O-].O=C1CN(C(C2=CC=CC=C2)C2=CC=CC=C2)C1.[K+].[Li]C(C)CC", "output": "NC1=CC=C(C2(O)CN(C(C3=CC=CC=C3)C3=CC=CC=C3)C2)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([Li])(CC)C.[F:6][C:7]1[CH:8]=[C:9]([N:13]2[Si](C)(C)CC[Si]2(C)C)[CH:10]=[CH:11][CH:12]=1.[C:22]1([CH:28]([N:35]2[CH2:38][C:37](=[O:39])[CH2:36]2)[C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=2)[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1.C(=O)([O-])[O-].[K+].[K+]>C1CCCCC1.C1COCC1>[NH2:13][C:9]1[CH:10]=[CH:11][C:12]([C:37]2([OH:39])[CH2:38][N:35]([CH:28]([C:29]3[CH:30]=[CH:31][CH:32]=[CH:33][CH:34]=3)[C:22]3[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=3)[CH2:36]2)=[C:7]([F:6])[CH:8]=1"]}
{"input": "CO.COC(=O)C1=CN(CC2=CC=CC=C2F)C=N1.N", "output": "NC(=O)C1=CN(CC2=CC=CC=C2F)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3]([C:5]1[N:6]=[CH:7][N:8]([CH2:10][C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=2[F:17])[CH:9]=1)=O.[NH3:18]>CO>[F:17][C:12]1[CH:13]=[CH:14][CH:15]=[CH:16][C:11]=1[CH2:10][N:8]1[CH:9]=[C:5]([C:3]([NH2:18])=[O:2])[N:6]=[CH:7]1"]}
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{"input": "CC(=O)O.Cl.N#CN1CCC2(CC1)CN(C1=CC=CC=C1[N+](=O)[O-])C1=CC=CC=C12.[Na+].[OH-]", "output": "O=[N+]([O-])C1=CC=CC=C1N1CC2(CCNCC2)C2=CC=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([N:3]1[CH2:8][CH2:7][C:6]2([C:16]3[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=3)[N:10]([C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=3[N+:23]([O-:25])=[O:24])[CH2:9]2)[CH2:5][CH2:4]1)#N.[OH-].[Na+].[ClH:28]>C(O)(=O)C>[ClH:28].[N+:23]([C:18]1[CH:19]=[CH:20][CH:21]=[CH:22][C:17]=1[N:10]1[C:11]2[C:16](=[CH:15][CH:14]=[CH:13][CH:12]=2)[C:6]2([CH2:5][CH2:4][NH:3][CH2:8][CH2:7]2)[CH2:9]1)([O-:25])=[O:24]", "C([N:3]1[CH2:8][CH2:7][C:6]2([C:16]3[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=3)[N:10]([C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=3[N+:23]([O-:25])=[O:24])[CH2:9]2)[CH2:5][CH2:4]1)#N.[ClH:26].[OH-].[Na+]>C(O)(=O)C>[ClH:26].[N+:23]([C:18]1[CH:19]=[CH:20][CH:21]=[CH:22][C:17]=1[N:10]1[C:11]2[C:16](=[CH:15][CH:14]=[CH:13][CH:12]=2)[C:6]2([CH2:5][CH2:4][NH:3][CH2:8][CH2:7]2)[CH2:9]1)([O-:25])=[O:24]"]}
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{"input": "C#CC1=CN=C(N)N=C1.CC#N.CC(C)(C)[Si](C)(C)O[C@@H]1CCCN(C2=CC=C(C(F)(F)F)C=C2NC(=O)C2=CC(I)=CC=C2F)C1.CCN(CC)CC.Cl[Pd](Cl)([PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.[Cu]I", "output": "CC(C)(C)[Si](C)(C)O[C@@H]1CCCN(C2=CC=C(C(F)(F)F)C=C2NC(=O)C2=CC(C#CC3=CN=C(N)N=C3)=CC=C2F)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH:4]=[N:5][C:6]([NH2:9])=[N:7][CH:8]=1)#[CH:2].[Si:10]([O:17][C@@H:18]1[CH2:23][CH2:22][CH2:21][N:20]([C:24]2[CH:29]=[CH:28][C:27]([C:30]([F:33])([F:32])[F:31])=[CH:26][C:25]=2[NH:34][C:35](=[O:44])[C:36]2[CH:41]=[C:40](I)[CH:39]=[CH:38][C:37]=2[F:43])[CH2:19]1)([C:13]([CH3:16])([CH3:15])[CH3:14])([CH3:12])[CH3:11].C(N(CC)CC)C>CC#N.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.[Cu]I>[NH2:9][C:6]1[N:7]=[CH:8][C:3]([C:1]#[C:2][C:40]2[CH:39]=[CH:38][C:37]([F:43])=[C:36]([CH:41]=2)[C:35]([NH:34][C:25]2[CH:26]=[C:27]([C:30]([F:31])([F:32])[F:33])[CH:28]=[CH:29][C:24]=2[N:20]2[CH2:21][CH2:22][CH2:23][C@@H:18]([O:17][Si:10]([C:13]([CH3:14])([CH3:15])[CH3:16])([CH3:11])[CH3:12])[CH2:19]2)=[O:44])=[CH:4][N:5]=1"]}
{"input": "CN(C)C=O.ClC(Cl)Cl.O=C(O)C1=CC=C2C(=O)C3=CC=CC=C3C=CC2=C1.O=S(Cl)Cl", "output": "O=C(Cl)C1=CC=C2C(=O)C3=CC=CC=C3C=CC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]=[C:2]1[C:8]2[CH:9]=[CH:10][C:11]([C:13](O)=[O:14])=[CH:12][C:7]=2[CH:6]=[CH:5][C:4]2[CH:16]=[CH:17][CH:18]=[CH:19][C:3]1=2.C(Cl)(Cl)[Cl:21].S(Cl)(Cl)=O>CN(C)C=O>[Cl:21][C:13]([C:11]1[CH:10]=[CH:9][C:8]2[C:2](=[O:1])[C:3]3[CH:19]=[CH:18][CH:17]=[CH:16][C:4]=3[CH:5]=[CH:6][C:7]=2[CH:12]=1)=[O:14]", "[C:1]([C:4]1[CH:19]=[CH:18][C:7]2[C:8](=[O:17])[C:9]3[CH:16]=[CH:15][CH:14]=[CH:13][C:10]=3[CH:11]=[CH:12][C:6]=2[CH:5]=1)(O)=[O:2].C(Cl)(Cl)[Cl:21].S(Cl)(Cl)=O>CN(C)C=O>[Cl:21][C:1]([C:4]1[CH:19]=[CH:18][C:7]2[C:8](=[O:17])[C:9]3[CH:16]=[CH:15][CH:14]=[CH:13][C:10]=3[CH:11]=[CH:12][C:6]=2[CH:5]=1)=[O:2]"]}
{"input": "CC#N.CC(C)(C)C(=O)CCl.CC(C)(C)OC(=O)N1CC2CNCC(C1)O2.Cl.O=C([O-])[O-].[K+]", "output": "CC(C)(C)OC(=O)N1CC2CN(CC(=O)C(C)(C)C)CC(C1)O2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[CH:2]12[O:10][CH:6]([CH2:7][NH:8][CH2:9]1)[CH2:5][N:4]([C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12])[CH2:3]2.C([O-])([O-])=O.[K+].[K+].Cl[CH2:25][C:26](=[O:31])[C:27]([CH3:30])([CH3:29])[CH3:28]>CC#N>[CH3:28][C:27]([CH3:30])([CH3:29])[C:26](=[O:31])[CH2:25][N:8]1[CH2:7][CH:6]2[O:10][CH:2]([CH2:3][N:4]([C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12])[CH2:5]2)[CH2:9]1"]}
{"input": "CCCC=O.NCC1=CC=C(Cl)C=C1", "output": "CCCCNCC1=CC=C(Cl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][NH2:9])=[CH:4][CH:3]=1.[CH:10](=O)[CH2:11][CH2:12][CH3:13]>>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][NH:9][CH2:10][CH2:11][CH2:12][CH3:13])=[CH:4][CH:3]=1"]}
{"input": "BrB(Br)Br.C[C@H]1COCCN1C(=O)[C@H](CNC(=O)C1=CC=C(Cl)S1)NC(=O)OC(C)(C)C.ClCCl.O.O=C([O-])O.[Na+]", "output": "C[C@H]1COCCN1C(=O)[C@@H](N)CNC(=O)C1=CC=C(Cl)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(=O)[NH:7][C@@H:8]([CH2:18][NH:19][C:20]([C:22]1[S:23][C:24]([Cl:27])=[CH:25][CH:26]=1)=[O:21])[C:9]([N:11]1[CH2:16][CH2:15][O:14][CH2:13][C@@H:12]1[CH3:17])=[O:10])(C)(C)C.B(Br)(Br)Br.C([O-])(O)=O.[Na+].O>C(Cl)Cl>[NH2:7][C@H:8]([C:9]([N:11]1[CH2:16][CH2:15][O:14][CH2:13][C@@H:12]1[CH3:17])=[O:10])[CH2:18][NH:19][C:20]([C:22]1[S:23][C:24]([Cl:27])=[CH:25][CH:26]=1)=[O:21]"]}
{"input": "BrCC1=CC=CC=C1.CC(C)(C)[O-].CN(C)C=O.O=C(O)C1=CC2=C(C=C1[N+](=O)[O-])OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O.OC1CCOC1.[KH]", "output": "O=C(O)C1=CC(OC2CCOCC2)=C(OCC2=CC=CC=C2)C=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[K].CC(C)([O-])C.[O:7]1[CH2:11][CH:10](O)[CH2:9][CH2:8]1.[N+:13]([C:16]1[C:17]([C:25]([OH:27])=[O:26])=[CH:18][C:19]2[O:23][CH2:22][O:21][C:20]=2[CH:24]=1)([O-:15])=[O:14].[CH2:28](Br)[C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1.C(O)(=O)CC(CC(O)=O)(C(O)=O)O>CN(C)C=O>[N+:13]([C:16]1[CH:24]=[C:20]([O:21][CH2:28][C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=2)[C:19]([O:23][CH:22]2[CH2:10][CH2:11][O:7][CH2:8][CH2:9]2)=[CH:18][C:17]=1[C:25]([OH:27])=[O:26])([O-:15])=[O:14]"]}
{"input": "CN1CCN(S(=O)(=O)C2=CC=C(C3=C(O)NC4=CC=C(C#N)C=C34)N=C2)CC1.Cl.O.[Na+].[OH-]", "output": "CN1CCN(S(=O)(=O)C2=CC=C(C3=C(O)NC4=CC=C(C(=O)O)C=C34)N=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[NH:3][C:4]2[C:9]([C:10]=1[C:11]1[CH:16]=[CH:15][C:14]([S:17]([N:20]3[CH2:25][CH2:24][N:23]([CH3:26])[CH2:22][CH2:21]3)(=[O:19])=[O:18])=[CH:13][N:12]=1)=[CH:8][C:7]([C:27]#N)=[CH:6][CH:5]=2.[OH-:29].[Na+].Cl.[OH2:32]>>[OH:1][C:2]1[NH:3][C:4]2[C:9]([C:10]=1[C:11]1[CH:16]=[CH:15][C:14]([S:17]([N:20]3[CH2:21][CH2:22][N:23]([CH3:26])[CH2:24][CH2:25]3)(=[O:19])=[O:18])=[CH:13][N:12]=1)=[CH:8][C:7]([C:27]([OH:32])=[O:29])=[CH:6][CH:5]=2", "[OH:1][C:2]1[NH:3][C:4]2[C:9]([C:10]=1[C:11]1[CH:16]=[CH:15][C:14]([S:17]([N:20]3[CH2:25][CH2:24][N:23]([CH3:26])[CH2:22][CH2:21]3)(=[O:19])=[O:18])=[CH:13][N:12]=1)=[CH:8][C:7]([C:27]#N)=[CH:6][CH:5]=2.[OH-:29].[Na+].[ClH:31].[OH2:32]>>[ClH:31].[OH:1][C:2]1[NH:3][C:4]2[C:9]([C:10]=1[C:11]1[CH:16]=[CH:15][C:14]([S:17]([N:20]3[CH2:21][CH2:22][N:23]([CH3:26])[CH2:24][CH2:25]3)(=[O:19])=[O:18])=[CH:13][N:12]=1)=[CH:8][C:7]([C:27]([OH:32])=[O:29])=[CH:6][CH:5]=2"]}
{"input": "C1CCOC1.CC(=O)C1=CC(N(CC2=CC=CC=C2)CC2CC2C)=NC(N(C)S(=O)(=O)C(C)C)=C1.CC(C)(C)OC(=O)N[C@@](C)(C=O)CC1=CC=CC=C1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]", "output": "CC1CC1CN(CC1=CC=CC=C1)C1=CC(C(=O)/C=C/[C@@](C)(CC2=CC=CC=C2)NC(=O)OC(C)(C)C)=CC(N(C)S(=O)(=O)C(C)C)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:4]1[CH:9]=[C:8]([N:10]([CH2:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[CH2:11][CH:12]2[CH2:14][CH:13]2[CH3:15])[N:7]=[C:6]([N:23]([CH3:30])[S:24]([CH:27]([CH3:29])[CH3:28])(=[O:26])=[O:25])[CH:5]=1)(=[O:3])[CH3:2].C[Si]([N-][Si](C)(C)C)(C)C.[Li+].[CH2:41]([C@:48]([NH:52][C:53](=[O:59])[O:54][C:55]([CH3:58])([CH3:57])[CH3:56])([CH3:51])[CH:49]=O)[C:42]1[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=1>C1COCC1>[CH2:41]([C@:48]([NH:52][C:53](=[O:59])[O:54][C:55]([CH3:58])([CH3:57])[CH3:56])([CH3:51])/[CH:49]=[CH:2]/[C:1]([C:4]1[CH:5]=[C:6]([N:23]([S:24]([CH:27]([CH3:29])[CH3:28])(=[O:25])=[O:26])[CH3:30])[N:7]=[C:8]([N:10]([CH2:16][C:17]2[CH:18]=[CH:19][CH:20]=[CH:21][CH:22]=2)[CH2:11][CH:12]2[CH2:14][CH:13]2[CH3:15])[CH:9]=1)=[O:3])[C:42]1[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=1"]}
{"input": "C1CCOC1.CCOC(=O)C(=O)C1=CC=C(C2=CC=CC=C2)C=C1.CCOCC.C[Mg]I.[Cl-].[NH4+]", "output": "CCOC(=O)C(C)(O)C1=CC=C(C2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]2[CH:19]=[CH:18][C:10]([C:11]([C:13]([O:15][CH2:16][CH3:17])=[O:14])=[O:12])=[CH:9][CH:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH2:20]1COCC1.C[Mg]I.[NH4+].[Cl-]>CCOCC>[C:7]1([C:1]2[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=2)[CH:19]=[CH:18][C:10]([C:11]([OH:12])([CH3:20])[C:13]([O:15][CH2:16][CH3:17])=[O:14])=[CH:9][CH:8]=1"]}
{"input": "CC(=O)C(=CN(C)C)C1=CC=CC=C1.CCO.CCOC(=O)C(=O)OCC.CC[O-].Cl.O.[Na+].[NaH]", "output": "CCOC(=O)C1=CC(=O)C(C2=CC=CC=C2)=CO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CN(C)[CH:3]=[C:4]([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:5](=[O:7])[CH3:6].[C:15](OCC)(=[O:21])[C:16]([O:18][CH2:19][CH3:20])=[O:17].[O-]CC.[Na+].[Na].Cl>C(O)C.O>[O:7]=[C:5]1[C:4]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)=[CH:3][O:21][C:15]([C:16]([O:18][CH2:19][CH3:20])=[O:17])=[CH:6]1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC(O)=S.CCOC(=O)N=NC(=O)OCC.OC1CN(C2=NCCS2)C1", "output": "CC(=O)SC1CN(C2=NCCS2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(C(OCC)=O)=NC(OCC)=O.O[CH:33]1[CH2:36][N:35]([C:37]2[S:38][CH2:39][CH2:40][N:41]=2)[CH2:34]1.[C:42]([OH:45])(=[S:44])[CH3:43]>O1CCCC1>[C:42]([S:44][CH:33]1[CH2:36][N:35]([C:37]2[S:38][CH2:39][CH2:40][N:41]=2)[CH2:34]1)(=[O:45])[CH3:43]"]}
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{"input": "CC(C)(C)OC(=O)CC(=O)[O-].CC(C)(C)[O-].NC1=CC=C2NC=NC2=C1.O=CC1=CC=C(C2CCC(=O)CC2)C=C1.[C-]#[N+]CC(C)(C)OC(=O)OC.[Na+]", "output": "O=C1CCC(C2=CC=C(C3C(=O)CC(=O)N3C3=CC=C4NC=NC4=C3)C=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[C:5]2[CH:6]=[CH:7][C:8]([NH2:10])=[CH:9][C:4]=2[N:3]=[CH:2]1.[O:11]=[C:12]1[CH2:17][CH2:16][CH:15]([C:18]2[CH:25]=[CH:24][C:21]([CH:22]=O)=[CH:20][CH:19]=2)[CH2:14][CH2:13]1.[C:26](OC(C)(C)C)(=[O:31])[CH2:27][C:28]([O-])=[O:29].C(=O)(OC)OC(C)(C)C[N+]#[C-].CC(C)([O-])C.[Na+]>>[NH:1]1[C:5]2[CH:6]=[CH:7][C:8]([N:10]3[CH:22]([C:21]4[CH:24]=[CH:25][C:18]([CH:15]5[CH2:16][CH2:17][C:12](=[O:11])[CH2:13][CH2:14]5)=[CH:19][CH:20]=4)[C:28](=[O:29])[CH2:27][C:26]3=[O:31])=[CH:9][C:4]=2[N:3]=[CH:2]1"]}
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{"input": "CC(C)(C#N)CCl.CC(C)(C)[O-].CS(C)=O.O.O=C1NC2=CC=C(S(=O)(=O)N3CCC[C@H]3COCC3=CC=CC=C3)C=C2C12OCCCO2.[K+]", "output": "CC(C)(C#N)CN1C(=O)C2(OCCCO2)C2=CC(S(=O)(=O)N3CCC[C@H]3COCC3=CC=CC=C3)=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CC(C)([O-])C.[K+].CS(C)=O.[CH2:11]([O:18][CH2:19][C@@H:20]1[CH2:24][CH2:23][CH2:22][N:21]1[S:25]([C:28]1[CH:29]=[C:30]2[C:34](=[CH:35][CH:36]=1)[NH:33][C:32](=[O:37])[C:31]12[O:42][CH2:41][CH2:40][CH2:39][O:38]1)(=[O:27])=[O:26])[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1.Cl[CH2:44][C:45]([CH3:49])([CH3:48])[C:46]#[N:47]>O>[CH2:11]([O:18][CH2:19][C@@H:20]1[CH2:24][CH2:23][CH2:22][N:21]1[S:25]([C:28]1[CH:29]=[C:30]2[C:34](=[CH:35][CH:36]=1)[N:33]([CH2:44][C:45]([CH3:49])([CH3:48])[C:46]#[N:47])[C:32](=[O:37])[C:31]12[O:38][CH2:39][CH2:40][CH2:41][O:42]1)(=[O:26])=[O:27])[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1"]}
{"input": "CC1=CC(C#N)=CC=C1NC(=O)C(F)(F)F.Cl.ClC(Cl)(Cl)Cl.O=S(=O)(Cl)Cl", "output": "N#CC1=CC=C(NC(=O)C(F)(F)F)C(CCl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH:8]=[CH:7][C:6]([NH:9][C:10](=[O:15])[C:11]([F:14])([F:13])[F:12])=[C:5]([CH3:16])[CH:4]=1)#[N:2].S(Cl)([Cl:20])(=O)=O.Cl>C(Cl)(Cl)(Cl)Cl>[Cl:20][CH2:16][C:5]1[CH:4]=[C:3]([C:1]#[N:2])[CH:8]=[CH:7][C:6]=1[NH:9][C:10](=[O:15])[C:11]([F:13])([F:12])[F:14]"]}
{"input": "CC(C)O.CN(CC1=CC=CC=C1)CC(O)CC#N.Cl.[H][H].[Pd]", "output": "CNCC(O)CC#N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]([CH2:10][CH:11]([OH:15])[CH2:12][C:13]#[N:14])CC1C=CC=CC=1.[H][H].[ClH:18]>C(O)(C)C.[Pd]>[ClH:18].[CH3:1][NH:2][CH2:10][CH:11]([OH:15])[CH2:12][C:13]#[N:14]"]}
{"input": "CC(=O)N(C)C.CCN(C(C)C)C(C)C.CN(C)C1CNC1.COC1=CC(F)=C([N+](=O)[O-])C=C1NC1=NC=CC(C2=C3CCCCN3N=C2)=N1.Cl", "output": "COC1=CC(N2CC(N(C)C)C2)=C([N+](=O)[O-])C=C1NC1=NC=CC(C2=C3CCCCN3N=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.Cl.[CH3:3][N:4]([CH3:9])[CH:5]1[CH2:8][NH:7][CH2:6]1.F[C:11]1[C:16]([N+:17]([O-:19])=[O:18])=[CH:15][C:14]([NH:20][C:21]2[N:26]=[C:25]([C:27]3[CH:28]=[N:29][N:30]4[CH2:35][CH2:34][CH2:33][CH2:32][C:31]=34)[CH:24]=[CH:23][N:22]=2)=[C:13]([O:36][CH3:37])[CH:12]=1.CCN(C(C)C)C(C)C>CC(N(C)C)=O>[CH3:3][N:4]([CH3:9])[CH:5]1[CH2:8][N:7]([C:11]2[C:16]([N+:17]([O-:19])=[O:18])=[CH:15][C:14]([NH:20][C:21]3[N:26]=[C:25]([C:27]4[CH:28]=[N:29][N:30]5[CH2:35][CH2:34][CH2:33][CH2:32][C:31]=45)[CH:24]=[CH:23][N:22]=3)=[C:13]([O:36][CH3:37])[CH:12]=2)[CH2:6]1"]}
{"input": "CO.COC1=CC(CN2C=NC3=C(Cl)N=C(N)N=C32)=C(Br)C(OC)=C1OC.CO[Na]", "output": "COC1=CC(CN2C=NC3=C(OC)N=C(N)N=C32)=C(Br)C(OC)=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[C:19]([O:20][CH3:21])=[C:18]([O:22][CH3:23])[C:17]([O:24][CH3:25])=[CH:16][C:3]=1[CH2:4][N:5]1[CH:13]=[N:12][C:11]2[C:6]1=[N:7][C:8]([NH2:15])=[N:9][C:10]=2Cl.[CH3:26][O:27][Na]>CO>[Br:1][C:2]1[C:19]([O:20][CH3:21])=[C:18]([O:22][CH3:23])[C:17]([O:24][CH3:25])=[CH:16][C:3]=1[CH2:4][N:5]1[CH:13]=[N:12][C:11]2[C:6]1=[N:7][C:8]([NH2:15])=[N:9][C:10]=2[O:27][CH3:26]"]}
{"input": "CC#N.CCOC(=O)C1(CCCCCCCC(=O)N2CCOCC2)CC2=C(C1)C(OC)=C(OC)C(OC)=C2OC.O.O=[N+]([O-])[O-].[Ce+4].[NH4+]", "output": "CCOC(=O)C1(CCCCCCCC(=O)N2CCOCC2)CC2=C(C1)C(=O)C(OC)=C(OC)C2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O=[N+]([O-])[O-].[O-][N+](=O)[O-].[O-][N+](=O)[O-].[O-][N+](=O)[O-].[O-][N+](=O)[O-].[O-][N+](=O)[O-].[Ce+4].[NH4+].[NH4+].C(#N)C.[CH2:31]([O:33][C:34]([C:36]1([CH2:53][CH2:54][CH2:55][CH2:56][CH2:57][CH2:58][CH2:59][C:60]([N:62]2[CH2:67][CH2:66][O:65][CH2:64][CH2:63]2)=[O:61])[CH2:44][C:43]2[C:38](=[C:39]([O:51]C)[C:40]([O:49][CH3:50])=[C:41]([O:47][CH3:48])[C:42]=2[O:45]C)[CH2:37]1)=[O:35])[CH3:32]>O>[CH2:31]([O:33][C:34]([C:36]1([CH2:53][CH2:54][CH2:55][CH2:56][CH2:57][CH2:58][CH2:59][C:60]([N:62]2[CH2:63][CH2:64][O:65][CH2:66][CH2:67]2)=[O:61])[CH2:37][C:38]2[C:39](=[O:51])[C:40]([O:49][CH3:50])=[C:41]([O:47][CH3:48])[C:42](=[O:45])[C:43]=2[CH2:44]1)=[O:35])[CH3:32]"]}
{"input": "CC(C)[C@@H](C(=O)O)N1CC2=CC=C(C3=CC=C(NS(=O)(=O)C4=CC=CC=C4)C=C3)C=C2C1=O.COC(=O)[C@H](C(C)C)N1CC2=CC=C(C3=CC=C(NS(=O)(=O)C4=CC=C(C#N)C=C4)C=C3)C=C2C1=O", "output": "CC(C)[C@@H](C(=O)O)N1CC2=CC=C(C3=CC=C(NS(=O)(=O)C4=CC=C(C#N)C=C4)C=C3)C=C2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CC(C)[C@H](N1CC2C(=CC(C3C=CC(NS(C4C=CC=CC=4)(=O)=O)=CC=3)=CC=2)C1=O)C(O)=O.[C:34]([C:36]1[CH:41]=[CH:40][C:39]([S:42]([NH:45][C:46]2[CH:51]=[CH:50][C:49]([C:52]3[CH:60]=[C:59]4[C:55]([CH2:56][N:57]([C@@H:62]([CH:67]([CH3:69])[CH3:68])[C:63]([O:65]C)=[O:64])[C:58]4=[O:61])=[CH:54][CH:53]=3)=[CH:48][CH:47]=2)(=[O:44])=[O:43])=[CH:38][CH:37]=1)#[N:35]>>[C:34]([C:36]1[CH:41]=[CH:40][C:39]([S:42]([NH:45][C:46]2[CH:47]=[CH:48][C:49]([C:52]3[CH:60]=[C:59]4[C:55]([CH2:56][N:57]([C@@H:62]([CH:67]([CH3:69])[CH3:68])[C:63]([OH:65])=[O:64])[C:58]4=[O:61])=[CH:54][CH:53]=3)=[CH:50][CH:51]=2)(=[O:44])=[O:43])=[CH:38][CH:37]=1)#[N:35]"]}
{"input": "CCO.O=C([O-])O.OC1=CN=CC=C1OCC(Br)CBr.[Na+]", "output": "BrCC1COC2=CC=NC=C2O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH:2]([CH2:12][Br:13])[CH2:3][O:4][C:5]1[CH:10]=[CH:9][N:8]=[CH:7][C:6]=1[OH:11].C([O-])(O)=O.[Na+]>C(O)C>[Br:13][CH2:12][CH:2]1[O:11][C:6]2[CH:7]=[N:8][CH:9]=[CH:10][C:5]=2[O:4][CH2:3]1"]}
{"input": "BrCCOC1CCCCO1.CN(C)C=O.O=C([O-])[O-].SC1=CC=CC=C1Br.[H-].[Na+]", "output": "BrC1=CC=CC=C1SCCOC1CCCCO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[SH:8].[H-].[Na+].Br[CH2:12][CH2:13][O:14][CH:15]1[CH2:20][CH2:19][CH2:18][CH2:17][O:16]1.C(=O)([O-])[O-].[Na+].[Na+]>CN(C)C=O>[Br:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[S:8][CH2:12][CH2:13][O:14][CH:15]1[CH2:20][CH2:19][CH2:18][CH2:17][O:16]1"]}
{"input": "BrCCC1=CC=CC=C1.C=O.CCOC(C)=O.CCOCC.CN(C)C=O.CO.COC1=CC=CC=C1C1(C=O)CCNCC1.Cl.O.O=C([O-])[O-].[K+]", "output": "COC1=CC=C(C(=O)C2CCN(CCC3=CC=CC=C3)CC2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[ClH:1].[CH2:2]=[O:3].CO[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][C:7]=1[C:12]1(C=O)[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]1.Br[CH2:21][CH2:22][C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1.[C:29]([O-])([O-])=O.[K+].[K+].Cl.[OH2:36]>CN(C=O)C.CCOCC.CO.CCOC(C)=O>[ClH:1].[CH3:2][O:3][C:11]1[CH:10]=[CH:9][C:8]([C:7]([CH:12]2[CH2:13][CH2:14][N:15]([CH2:21][CH2:22][C:23]3[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=3)[CH2:16][CH2:17]2)=[O:36])=[CH:29][CH:6]=1"]}
{"input": "BrBr.CC(=O)[O-].ClC(Cl)(Cl)Cl.ClCCl.NC1=CC=C(OC(F)F)C=C1[N+](=O)[O-].O.[Na+]", "output": "NC1=C(Br)C=C(OC(F)F)C=C1[N+](=O)[O-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1]Br.[F:3][CH:4]([F:16])[O:5][C:6]1[CH:12]=[CH:11][C:9]([NH2:10])=[C:8]([N+:13]([O-:15])=[O:14])[CH:7]=1.O.O.O.C([O-])(=O)C.[Na+].ClCCl>C(Cl)(Cl)(Cl)Cl>[Br:1][C:11]1[C:9]([NH2:10])=[C:8]([N+:13]([O-:15])=[O:14])[CH:7]=[C:6]([O:5][CH:4]([F:16])[F:3])[CH:12]=1"]}
{"input": "CC1=CC=CC=C1.CCOC(=O)C1(CCOC)CCN(S(=O)(=O)C2=CC=CC=C2Cl)CC1.C[Al+]C.NCC1=CC=CC(Cl)=C1.[Cl-]", "output": "O=C1N(CC2=CC=CC(Cl)=C2)CCC12CCN(S(=O)(=O)C1=CC=CC=C1Cl)CC2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O[C:4]([C:6]1([CH2:22][CH2:23]OC)[CH2:11][CH2:10][N:9]([S:12]([C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=2[Cl:21])(=[O:14])=[O:13])[CH2:8][CH2:7]1)=[O:5])C.[Cl-].C[Al+]C.[Cl:30][C:31]1[CH:32]=[C:33]([CH:36]=[CH:37][CH:38]=1)[CH2:34][NH2:35]>C1(C)C=CC=CC=1>[Cl:21][C:16]1[CH:17]=[CH:18][CH:19]=[CH:20][C:15]=1[S:12]([N:9]1[CH2:10][CH2:11][C:6]2([C:4](=[O:5])[N:35]([CH2:34][C:33]3[CH:36]=[CH:37][CH:38]=[C:31]([Cl:30])[CH:32]=3)[CH2:23][CH2:22]2)[CH2:7][CH2:8]1)(=[O:13])=[O:14]"]}
{"input": "CCCCCCC(C(=O)O)S(=O)(=O)C1=CC=C(C)C=C1.CCOC(C)=O.[K+].[OH-]", "output": "CCCCCCC(C(=O)OCC)S(=O)(=O)C1=CC=C(C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([CH:11]([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH3:20])[C:12]([OH:14])=[O:13])(=[O:10])=[O:9])=[CH:4][CH:3]=1.[OH-].[K+].[CH2:23](OC(=O)C)[CH3:24]>>[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([CH:11]([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH3:20])[C:12]([O:14][CH2:23][CH3:24])=[O:13])(=[O:9])=[O:10])=[CH:4][CH:3]=1"]}
{"input": "CC(C)CBr.COC(=O)CCC1=CC=C(OCC2=CC=CC(NC3=CC=CC=C3)=C2)C=C1", "output": "CC(C)CN(C1=CC=CC=C1)C1=CC=CC(COC2=CC=C(CCC(=O)O)C=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]([C:8]1[CH:9]=[C:10]([CH:25]=[CH:26][CH:27]=1)[CH2:11][O:12][C:13]1[CH:18]=[CH:17][C:16]([CH2:19][CH2:20][C:21]([O:23]C)=[O:22])=[CH:15][CH:14]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH2:28](Br)[CH:29]([CH3:31])[CH3:30]>>[CH2:28]([N:1]([C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1)[C:8]1[CH:9]=[C:10]([CH:25]=[CH:26][CH:27]=1)[CH2:11][O:12][C:13]1[CH:14]=[CH:15][C:16]([CH2:19][CH2:20][C:21]([OH:23])=[O:22])=[CH:17][CH:18]=1)[CH:29]([CH3:31])[CH3:30]"]}
{"input": "COC(=O)CN(C(=O)OC(C)(C)C)C1=CC=C(Cl)C=C1OCC1=CC=CC=C1.ClCCl.O=C(O)C(F)(F)F", "output": "COC(=O)CNC1=CC=C(Cl)C=C1OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:28])[CH2:4][N:5]([C:13]1[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][C:14]=1[O:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)C(OC(C)(C)C)=O>C(O)(C(F)(F)F)=O.C(Cl)Cl>[CH3:1][O:2][C:3](=[O:28])[CH2:4][NH:5][C:13]1[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][C:14]=1[O:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1"]}
{"input": "CCOC(=O)CC1=CSC(N)=N1.O=S(=O)(Cl)C1=CC=CC(Cl)=C1", "output": "CCOC(=O)CC1=CSC(NS(=O)(=O)C2=CC=CC(Cl)=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[S:3][CH:4]=[C:5]([CH2:7][C:8]([O:10][CH2:11][CH3:12])=[O:9])[N:6]=1.[Cl:13][C:14]1[CH:15]=[C:16]([S:20](Cl)(=[O:22])=[O:21])[CH:17]=[CH:18][CH:19]=1>>[Cl:13][C:14]1[CH:15]=[C:16]([S:20]([NH:1][C:2]2[S:3][CH:4]=[C:5]([CH2:7][C:8]([O:10][CH2:11][CH3:12])=[O:9])[N:6]=2)(=[O:22])=[O:21])[CH:17]=[CH:18][CH:19]=1"]}
{"input": "COC1=CC=C2C(=N1)CCN(C(=O)OC(C)(C)C)[C@H]2C(=O)NC1=CC(F)=C([Si](C)(C)C)C(F)=C1.O=C(O)C(F)(F)F.O=C([O-])O.[Na+]", "output": "COC1=CC=C2C(=N1)CCN[C@H]2C(=O)NC1=CC(F)=C([Si](C)(C)C)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O)(C(F)(F)F)=O.[F:8][C:9]1[CH:10]=[C:11]([NH:20][C:21]([C@@H:23]2[N:32](C(OC(C)(C)C)=O)[CH2:31][CH2:30][C:29]3[N:28]=[C:27]([O:40][CH3:41])[CH:26]=[CH:25][C:24]2=3)=[O:22])[CH:12]=[C:13]([F:19])[C:14]=1[Si:15]([CH3:18])([CH3:17])[CH3:16].C(=O)([O-])O.[Na+]>>[F:19][C:13]1[CH:12]=[C:11]([NH:20][C:21]([C@@H:23]2[NH:32][CH2:31][CH2:30][C:29]3[N:28]=[C:27]([O:40][CH3:41])[CH:26]=[CH:25][C:24]2=3)=[O:22])[CH:10]=[C:9]([F:8])[C:14]=1[Si:15]([CH3:18])([CH3:17])[CH3:16]"]}
{"input": "CC1=CC=CC=C1.COC(=O)C1=CC=C(N=C=O)C(Cl)=C1.ClC1=CC=C(N2N=C3C=CC=CC3=C2NC2=CC=CC=C2)C=C1", "output": "COC(=O)C1=CC=C(NC(=O)N(C2=CC=CC=C2)C2=C3C=CC=CC3=NN2C2=CC=C(Cl)C=C2)C(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:16]([NH:17][C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=3)=[C:15]3[C:10]([CH:11]=[CH:12][CH:13]=[CH:14]3)=[N:9]2)=[CH:4][CH:3]=1.[CH3:24][O:25][C:26](=[O:37])[C:27]1[CH:32]=[CH:31][C:30]([N:33]=[C:34]=[O:35])=[C:29]([Cl:36])[CH:28]=1>C1(C)C=CC=CC=1>[CH3:24][O:25][C:26](=[O:37])[C:27]1[CH:32]=[CH:31][C:30]([NH:33][C:34]([N:17]([C:16]2[N:8]([C:5]3[CH:4]=[CH:3][C:2]([Cl:1])=[CH:7][CH:6]=3)[N:9]=[C:10]3[C:15]=2[CH:14]=[CH:13][CH:12]=[CH:11]3)[C:18]2[CH:19]=[CH:20][CH:21]=[CH:22][CH:23]=2)=[O:35])=[C:29]([Cl:36])[CH:28]=1"]}
{"input": "CCNC1=NC(C)=CC=C1C(=O)C1=CC=CC(Br)=C1.Cl.O.O=C1CCCC(=O)O1", "output": "CCN1C(=O)C(CCC(=O)O)=C(C2=CC=CC(Br)=C2)C2=CC=C(C)N=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]([CH:17]=[CH:18][CH:19]=1)[C:5]([C:7]1[C:8]([NH:14][CH2:15][CH3:16])=[N:9][C:10]([CH3:13])=[CH:11][CH:12]=1)=O.[C:20]1(=[O:27])[O:26][C:24](=[O:25])[CH2:23][CH2:22][CH2:21]1.Cl>O>[Br:1][C:2]1[CH:3]=[C:4]([C:5]2[C:7]3[C:8](=[N:9][C:10]([CH3:13])=[CH:11][CH:12]=3)[N:14]([CH2:15][CH3:16])[C:24](=[O:25])[C:23]=2[CH2:22][CH2:21][C:20]([OH:26])=[O:27])[CH:17]=[CH:18][CH:19]=1"]}
{"input": "CC(=O)O.CCOC(C)=O.CSC1=C([N+](=O)[O-])SC(C2=CC=CN=C2)=N1.[H][H].[Pd]", "output": "CSC1=C(N)SC(C2=CC=CN=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][S:2][C:3]1[N:4]=[C:5]([C:11]2[CH:12]=[N:13][CH:14]=[CH:15][CH:16]=2)[S:6][C:7]=1[N+:8]([O-])=O.C(O)(=O)C.[H][H]>C(OCC)(=O)C.[Pd]>[CH3:1][S:2][C:3]1[N:4]=[C:5]([C:11]2[CH:12]=[N:13][CH:14]=[CH:15][CH:16]=2)[S:6][C:7]=1[NH2:8]"]}
{"input": "C=CCOC(=O)C1=CC=C2NC(C)=C(C)C2=C1.CC(C)(C#N)C1=CC=CC(CBr)=C1", "output": "C=CCOC(=O)C1=CC=C2C(=C1)C(C)=C(C)N2CC1=CC=CC(C(C)(C)C#N)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][C:3]1[CH:4]=[C:5]([C:9]([CH3:13])([CH3:12])[C:10]#[N:11])[CH:6]=[CH:7][CH:8]=1.[CH3:14][C:15]1[NH:16][C:17]2[C:22]([C:23]=1[CH3:24])=[CH:21][C:20]([C:25]([O:27][CH2:28][CH:29]=[CH2:30])=[O:26])=[CH:19][CH:18]=2>>[C:10]([C:9]([C:5]1[CH:4]=[C:3]([CH:8]=[CH:7][CH:6]=1)[CH2:2][N:16]1[C:17]2[C:22](=[CH:21][C:20]([C:25]([O:27][CH2:28][CH:29]=[CH2:30])=[O:26])=[CH:19][CH:18]=2)[C:23]([CH3:24])=[C:15]1[CH3:14])([CH3:13])[CH3:12])#[N:11]"]}
{"input": "C1=NCCCN(C2CCCCCCCCCC2)CCCCC1.CC(C)(C)OC(=O)C1=CN=C(OCC23CC4CC(CC(C4)C2)C3)C(C2CC2)=C1.CCOC(C)=O.CNS(N)(=O)=O.ClCCl.O=C(C1=NC=CN1)C1=NC=CN1.O=C(O)C(F)(F)F", "output": "CNS(=O)(=O)NC(=O)C1=CN=C(OCC23CC4CC(CC(C4)C2)C3)C(C2CC2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]12([CH2:11][O:12][C:13]3[C:25]([CH:26]4[CH2:28][CH2:27]4)=[CH:24][C:16]([C:17](OC(C)(C)C)=[O:18])=[CH:15][N:14]=3)[CH2:10][CH:5]3[CH2:6][CH:7]([CH2:9][CH:3]([CH2:4]3)[CH2:2]1)[CH2:8]2.FC(F)(F)C(O)=O.C(C1NC=CN=1)(C1NC=CN=1)=O.[CH3:48][NH:49][S:50]([NH2:53])(=[O:52])=[O:51].N1(C2CCCCCCCCCC2)CCCN=CCCCCC1>ClCCl.C(OCC)(=O)C>[C:1]12([CH2:11][O:12][C:13]3[C:25]([CH:26]4[CH2:28][CH2:27]4)=[CH:24][C:16]([C:17]([NH:53][S:50](=[O:52])(=[O:51])[NH:49][CH3:48])=[O:18])=[CH:15][N:14]=3)[CH2:10][CH:5]3[CH2:6][CH:7]([CH2:9][CH:3]([CH2:4]3)[CH2:2]1)[CH2:8]2"]}
{"input": "ClCCCl.NC(=O)C1=CC(C2=NC=CC=N2)=NN1CC1=CC=CC=C1F.O=C(Cl)C(=O)Cl", "output": "O=C=NC(=O)C1=CC(C2=NC=CC=N2)=NN1CC1=CC=CC=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:22]=[CH:21][CH:20]=[CH:19][C:3]=1[CH2:4][N:5]1[C:9]([C:10]([NH2:12])=[O:11])=[CH:8][C:7]([C:13]2[N:18]=[CH:17][CH:16]=[CH:15][N:14]=2)=[N:6]1.C(Cl)(=O)[C:24](Cl)=[O:25]>ClCCCl>[F:1][C:2]1[CH:22]=[CH:21][CH:20]=[CH:19][C:3]=1[CH2:4][N:5]1[C:9]([C:10]([N:12]=[C:24]=[O:25])=[O:11])=[CH:8][C:7]([C:13]2[N:18]=[CH:17][CH:16]=[CH:15][N:14]=2)=[N:6]1"]}
{"input": "CN(C)C=O.CN1CCOCC1.ClCCl.NC1CCN(C2=NC=NC3=C2C=CN3)CC1.O=C(Cl)CC1=CC=CC=C1", "output": "O=C(CC1=CC=CC=C1)NC1CCN(C2=NC=NC3=C2C=CN3)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH2:7][C:8](Cl)=[O:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[N:11]1[C:16]2[NH:17][CH:18]=[CH:19][C:15]=2[C:14]([N:20]2[CH2:25][CH2:24][CH:23]([NH2:26])[CH2:22][CH2:21]2)=[N:13][CH:12]=1.CN1CCOCC1>ClCCl.CN(C=O)C>[C:1]1([CH2:7][C:8]([NH:26][CH:23]2[CH2:22][CH2:21][N:20]([C:14]3[C:15]4[CH:19]=[CH:18][NH:17][C:16]=4[N:11]=[CH:12][N:13]=3)[CH2:25][CH2:24]2)=[O:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1"]}
{"input": "C1CCOC1.CCOCC.C[C@H]1CN(C2(C#N)CCN(C(=O)OC(C)(C)C)CC2)CCN1C1CCC2=CC=C(C(F)(F)F)C=C21.C[Mg]Br", "output": "C[C@H]1CN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)CCN1C1CCC2=CC=C(C(F)(F)F)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1([N:16]2[CH2:21][CH2:20][N:19]([CH:22]3[C:30]4[C:25](=[CH:26][CH:27]=[C:28]([C:31]([F:34])([F:33])[F:32])[CH:29]=4)[CH2:24][CH2:23]3)[C@@H:18]([CH3:35])[CH2:17]2)[CH2:8][CH2:7][N:6]([C:9]([O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:10])[CH2:5][CH2:4]1)#N.C[Mg]Br>C1COCC1.CCOCC>[CH3:1][C:3]1([N:16]2[CH2:21][CH2:20][N:19]([CH:22]3[C:30]4[C:25](=[CH:26][CH:27]=[C:28]([C:31]([F:34])([F:33])[F:32])[CH:29]=4)[CH2:24][CH2:23]3)[C@@H:18]([CH3:35])[CH2:17]2)[CH2:8][CH2:7][N:6]([C:9]([O:11][C:12]([CH3:13])([CH3:14])[CH3:15])=[O:10])[CH2:5][CH2:4]1"]}
{"input": "CC1=CC=C(S(=O)(=O)N(C)N=C(Cl)C2=C(F)C=CC=C2Cl)C=C1.ClC(Cl)Cl.ClC1=CC=CC=C1Cl.Cl[Fe](Cl)Cl.N#CC1=CC=C(Cl)C(OC2=CC=C(C(F)(F)F)C=N2)=C1", "output": "CN1N=C(C2=C(F)C=CC=C2Cl)N=C1C1=CC=C(Cl)C(OC2=CC=C(C(F)(F)F)C=N2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2](S(C1C=CC(C)=CC=1)(=O)=O)[N:3]=[C:4](Cl)[C:5]1[C:10]([F:11])=[CH:9][CH:8]=[CH:7][C:6]=1[Cl:12].[Cl:24][C:25]1[CH:32]=[CH:31][C:28]([C:29]#[N:30])=[CH:27][C:26]=1[O:33][C:34]1[CH:39]=[CH:38][C:37]([C:40]([F:43])([F:42])[F:41])=[CH:36][N:35]=1.ClC1C=CC=CC=1Cl>C(Cl)(Cl)Cl.[Fe](Cl)(Cl)Cl>[Cl:12][C:6]1[CH:7]=[CH:8][CH:9]=[C:10]([F:11])[C:5]=1[C:4]1[N:30]=[C:29]([C:28]2[CH:31]=[CH:32][C:25]([Cl:24])=[C:26]([O:33][C:34]3[CH:39]=[CH:38][C:37]([C:40]([F:43])([F:41])[F:42])=[CH:36][N:35]=3)[CH:27]=2)[N:2]([CH3:1])[N:3]=1"]}
{"input": "CCN(C)C(=O)C1N=COC1C1=CC=NC=C1.CCN(C)C(=O)[C@@H]1N=CO[C@H]1C1=CC=NC=C1.CO.Cl", "output": "CCN(C)C(=O)C(N)C(O)C1=CC=NC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:3]([CH3:17])[C:4]([CH:6]1[CH:10]([C:11]2[CH:16]=[CH:15][N:14]=[CH:13][CH:12]=2)[O:9]C=[N:7]1)=[O:5])[CH3:2].C(N(C)C([C@H]1[C@H](C2C=CN=CC=2)OC=N1)=O)C.Cl>CO>[NH2:7][CH:6]([CH:10]([OH:9])[C:11]1[CH:12]=[CH:13][N:14]=[CH:15][CH:16]=1)[C:4]([N:3]([CH2:1][CH3:2])[CH3:17])=[O:5]"]}
{"input": "CC#N.CC(C)(C)OC(=O)CN.CC1=CC(Cl)=NC(Cl)=C1C(=O)NCC[C@@H](C)N1CCC(NCC2=CSC=C2)CC1.CCN(C(C)C)C(C)C.Cl.O=C(N1C=CN=C1)N1C=CN=C1", "output": "CC1=CC(Cl)=NC(Cl)=C1C(=O)NCC[C@@H](C)N1CCC(N(CC2=CSC=C2)C(=O)NCC(=O)OC(C)(C)C)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[C:2]([O:6][C:7](=[O:10])[CH2:8][NH2:9])([CH3:5])([CH3:4])[CH3:3].C1N=CN([C:16](N2C=NC=C2)=[O:17])C=1.CCN(C(C)C)C(C)C.[Cl:32][C:33]1[N:58]=[C:57]([Cl:59])[CH:56]=[C:55]([CH3:60])[C:34]=1[C:35]([NH:37][CH2:38][CH2:39][C@H:40]([N:42]1[CH2:47][CH2:46][CH:45]([NH:48][CH2:49][C:50]2[CH:54]=[CH:53][S:52][CH:51]=2)[CH2:44][CH2:43]1)[CH3:41])=[O:36]>CC#N>[C:2]([O:6][C:7](=[O:10])[CH2:8][NH:9][C:16]([N:48]([CH:45]1[CH2:46][CH2:47][N:42]([C@H:40]([CH3:41])[CH2:39][CH2:38][NH:37][C:35]([C:34]2[C:33]([Cl:32])=[N:58][C:57]([Cl:59])=[CH:56][C:55]=2[CH3:60])=[O:36])[CH2:43][CH2:44]1)[CH2:49][C:50]1[CH:54]=[CH:53][S:52][CH:51]=1)=[O:17])([CH3:5])([CH3:4])[CH3:3]"]}
{"input": "CC1=CC=CC=C1.CCN(CC)CC.N#CC1=NC(F)=CN=C1F.OCC1=CC=CC=C1", "output": "N#CC1=NC(F)=CN=C1OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([OH:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(N(CC)CC)C.F[C:17]1[C:18]([C:24]#[N:25])=[N:19][C:20]([F:23])=[CH:21][N:22]=1>C1(C)C=CC=CC=1>[CH2:1]([O:8][C:17]1[C:18]([C:24]#[N:25])=[N:19][C:20]([F:23])=[CH:21][N:22]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "C1CCOC1.C[Si](C)(C)N=[N+]=[N-].N#CC[N+](=O)[O-].O=CC1=C(F)C=CC=C1F.[F-]", "output": "N#CC1=C(C2=C(F)C=CC=C2F)N=NN1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:9]=[CH:8][CH:7]=[C:6]([F:10])[C:3]=1[CH:4]=O.[N+:11]([CH2:14][C:15]#[N:16])([O-])=O.[Si]([N:21]=[N+:22]=[N-])(C)(C)C.[F-]>C1COCC1>[F:1][C:2]1[CH:9]=[CH:8][CH:7]=[C:6]([F:10])[C:3]=1[C:4]1[N:21]=[N:22][NH:11][C:14]=1[C:15]#[N:16]"]}
{"input": "N#CCS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1.O=CC1=CC=C([N+](=O)[O-])S1", "output": "N#C/C(=C\\C1=CC=C([N+](=O)[O-])S1)S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[S:5][C:6]([CH:9]=O)=[CH:7][CH:8]=1)([O-:3])=[O:2].[F:11][C:12]([F:26])([F:25])[C:13]1[CH:18]=[CH:17][C:16]([S:19]([CH2:22][C:23]#[N:24])(=[O:21])=[O:20])=[CH:15][CH:14]=1>>[N+:1]([C:4]1[S:5][C:6](/[CH:9]=[C:22](/[S:19]([C:16]2[CH:15]=[CH:14][C:13]([C:12]([F:26])([F:11])[F:25])=[CH:18][CH:17]=2)(=[O:21])=[O:20])\\[C:23]#[N:24])=[CH:7][CH:8]=1)([O-:3])=[O:2]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1=CC2=C(C=C1B1OC(C)(C)C(C)(C)O1)N=CS2.CCO.CCOC(C)=O.COCCOC.O.O=C(NC1=CC=CC=C1Cl)C1=CC=C(Br)S1.O=C([O-])[O-].[Cl-].[Na+].[Pd]", "output": "CC1=CC2=C(C=C1C1=CC=C(C(=O)NC3=CC=CC=C3Cl)S1)N=CS2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[S:6][C:5]([C:7]([NH:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=2[Cl:16])=[O:8])=[CH:4][CH:3]=1.[CH3:17][C:18]1[C:26](B2OC(C)(C)C(C)(C)O2)=[CH:25][C:21]2[N:22]=[CH:23][S:24][C:20]=2[CH:19]=1.C(=O)([O-])[O-].[Na+].[Na+].CC(=O)OCC.[Cl-].[Na+].O>COCCOC.CCO.O.[Pd].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>[Cl:16][C:11]1[CH:12]=[CH:13][CH:14]=[CH:15][C:10]=1[NH:9][C:7]([C:5]1[S:6][C:2]([C:26]2[C:18]([CH3:17])=[CH:19][C:20]3[S:24][CH:23]=[N:22][C:21]=3[CH:25]=2)=[CH:3][CH:4]=1)=[O:8]"]}
{"input": "CCOC(=O)C1=CN(C2=NC3=CC(F)=C(CC4=CC=CC=C4)C=C3C(=O)N2)N=C1.NC1CC1", "output": "O=C(O)C1=CN(C2=NC(NC3CC3)=C3C=C(CC4=CC=CC=C4)C(F)=CC3=N2)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:8]1[CH:9]=[C:10]2[C:15](=[CH:16][C:17]=1[F:18])[N:14]=[C:13]([N:19]1[CH:23]=[C:22]([C:24]([O:26]CC)=[O:25])[CH:21]=[N:20]1)[NH:12][C:11]2=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH:30]1([NH2:33])[CH2:32][CH2:31]1>>[CH2:1]([C:8]1[CH:9]=[C:10]2[C:15](=[CH:16][C:17]=1[F:18])[N:14]=[C:13]([N:19]1[CH:23]=[C:22]([C:24]([OH:26])=[O:25])[CH:21]=[N:20]1)[N:12]=[C:11]2[NH:33][CH:30]1[CH2:32][CH2:31]1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "C=CCOC(=N)C(Cl)(Cl)Cl.CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.O=S(=O)(O)C(F)(F)F", "output": "C=CCOC1CCC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)CC(C)=CC(CC)C(=O)CC(O)C2C)C(OC)CC3C)CC1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([CH:3]1[CH:29]=[C:28]([CH3:30])[CH2:27][CH:26]([CH3:31])[CH2:25][CH:24]([O:32][CH3:33])[CH:23]2[O:34][C:19]([OH:38])([CH:20]([CH3:37])[CH2:21][CH:22]2[O:35][CH3:36])[C:18](=[O:39])[C:17](=[O:40])[N:16]2[CH:11]([CH2:12][CH2:13][CH2:14][CH2:15]2)[C:10](=[O:41])[O:9][CH:8]([C:42]([CH3:53])=[CH:43][CH:44]2[CH2:49][CH2:48][CH:47]([OH:50])[CH:46]([O:51][CH3:52])[CH2:45]2)[CH:7]([CH3:54])[CH:6]([OH:55])[CH2:5][C:4]1=[O:56])[CH3:2].ClC(Cl)(Cl)C(=N)O[CH2:61][CH:62]=[CH2:63].FC(F)(F)S(O)(=O)=O>>[CH2:1]([CH:3]1[CH:29]=[C:28]([CH3:30])[CH2:27][CH:26]([CH3:31])[CH2:25][CH:24]([O:32][CH3:33])[CH:23]2[O:34][C:19]([OH:38])([CH:20]([CH3:37])[CH2:21][CH:22]2[O:35][CH3:36])[C:18](=[O:39])[C:17](=[O:40])[N:16]2[CH:11]([CH2:12][CH2:13][CH2:14][CH2:15]2)[C:10](=[O:41])[O:9][CH:8]([C:42]([CH3:53])=[CH:43][CH:44]2[CH2:49][CH2:48][CH:47]([O:50][CH2:63][CH:62]=[CH2:61])[CH:46]([O:51][CH3:52])[CH2:45]2)[CH:7]([CH3:54])[CH:6]([OH:55])[CH2:5][C:4]1=[O:56])[CH3:2]"]}
{"input": "BrCC1=CC=CC=C1.CCOC(=O)CP(=O)(OCC)OCC.CN(C)C=O.[Cl-].[H-].[NH4+].[Na+]", "output": "CCOC(=O)C(CC1=CC=CC=C1)P(=O)(OCC)OCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[CH2:3]([O:5][P:6]([CH2:11][C:12]([O:14][CH2:15][CH3:16])=[O:13])([O:8][CH2:9][CH3:10])=[O:7])[CH3:4].[CH2:17](Br)[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1.[Cl-].[NH4+]>CN(C=O)C>[CH2:9]([O:8][P:6]([CH:11]([CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)[C:12]([O:14][CH2:15][CH3:16])=[O:13])([O:5][CH2:3][CH3:4])=[O:7])[CH3:10]"]}
{"input": "CC(C)(C)[Si](C)(C)OC1=CC2=C(CCN(CC3=CC=CC=C3Cl)C2)S1.CC1=CC=C(S(=O)(=O)O)C=C1.ClCCl.O", "output": "O=C1CC2=CN(CC3=CC=CC=C3Cl)CCC2S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si]([O:8][C:9]1[S:17][C:16]2[CH2:15][CH2:14][N:13]([CH2:18][C:19]3[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=3[Cl:25])[CH2:12][C:11]=2[CH:10]=1)(C(C)(C)C)(C)C.O.[C:27]1([CH3:37])[CH:32]=[CH:31][C:30]([S:33]([OH:36])(=[O:35])=[O:34])=[CH:29][CH:28]=1>C(Cl)Cl>[Cl:25][C:20]1[CH:21]=[CH:22][CH:23]=[CH:24][C:19]=1[CH2:18][N:13]1[CH2:14][CH2:15][CH:16]2[S:17][C:9](=[O:8])[CH2:10][C:11]2=[CH:12]1.[CH3:37][C:27]1[CH:32]=[CH:31][C:30]([S:33]([OH:36])(=[O:35])=[O:34])=[CH:29][CH:28]=1"]}
{"input": "CC1=CC=CC=C1.CN(CC1=CC=CC(Br)=C1)C(=O)C1=CC=CC=C1.O=C([O-])[O-].O=CC1=CC=C(B(O)O)C=C1.[K+]", "output": "CN(CC1=CC=CC(C2=CC=C(C=O)C=C2)=C1)C(=O)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[C:4]([CH:16]=[CH:17][CH:18]=1)[CH2:5][N:6]([CH3:15])[C:7](=[O:14])[C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1.[CH:19]([C:21]1[CH:26]=[CH:25][C:24](B(O)O)=[CH:23][CH:22]=1)=[O:20].C(=O)([O-])[O-].[K+].[K+]>C1(C)C=CC=CC=1>[CH:19]([C:21]1[CH:26]=[CH:25][C:24]([C:2]2[CH:18]=[CH:17][CH:16]=[C:4]([CH2:5][N:6]([CH3:15])[C:7](=[O:14])[C:8]3[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=3)[CH:3]=2)=[CH:23][CH:22]=1)=[O:20]"]}
{"input": "CC(C)O.O=C(NC(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1)C1CCCNC1.O=C(OCC1CO1)C1=CC=C2N=CC=CC2=C1", "output": "O=C(OCC(O)CN1CCCC(C(=O)NC(CCCC2=CC=CC=C2)CCCC2=CC=CC=C2)C1)C1=CC=C2N=CC=CC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH2:7][CH2:8][CH2:9][CH:10]([NH:20][C:21]([CH:23]2[CH2:28][CH2:27][CH2:26][NH:25][CH2:24]2)=[O:22])[CH2:11][CH2:12][CH2:13][C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[O:29]1[CH2:31][CH:30]1[CH2:32][O:33][C:34]([C:36]1[CH:37]=[C:38]2[C:43](=[CH:44][CH:45]=1)[N:42]=[CH:41][CH:40]=[CH:39]2)=[O:35]>C(O)(C)C>[OH:29][CH:30]([CH2:31][N:25]1[CH2:26][CH2:27][CH2:28][CH:23]([C:21](=[O:22])[NH:20][CH:10]([CH2:11][CH2:12][CH2:13][C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[CH2:9][CH2:8][CH2:7][C:1]2[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=2)[CH2:24]1)[CH2:32][O:33][C:34]([C:36]1[CH:37]=[C:38]2[C:43](=[CH:44][CH:45]=1)[N:42]=[CH:41][CH:40]=[CH:39]2)=[O:35]"]}
{"input": "CC(C)(N)C#N.ClCCl.O=S(=O)(Cl)CCCl", "output": "C=CS(=O)(=O)NC(C)(C)C#N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[CH2:2][CH2:3][S:4](Cl)(=[O:6])=[O:5].[NH2:8][C:9]([CH3:13])([CH3:12])[C:10]#[N:11]>C(Cl)Cl>[CH3:12][C:9]([NH:8][S:4]([CH:3]=[CH2:2])(=[O:6])=[O:5])([CH3:13])[C:10]#[N:11]", "Cl[CH2:2][CH2:3][S:4](Cl)(=[O:6])=[O:5].[NH2:8][C:9]([CH3:13])([CH3:12])[C:10]#[N:11]>C(Cl)Cl>[C:10]([C:9]([NH:8][S:4]([CH:3]=[CH2:2])(=[O:6])=[O:5])([CH3:13])[CH3:12])#[N:11]"]}
{"input": "BBBBBBBBBB.CO.C[C@@]1(C2=CC(N)=CC=C2F)COCC(=S)N1.O=CC1=NN(C(F)F)C=C1Cl", "output": "C[C@@]1(C2=CC(NCC3=NN(C(F)F)C=C3Cl)=CC=C2F)COCC(=S)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:3]=[CH:4][C:5]([F:16])=[C:6]([C@@:8]2([CH3:15])[NH:13][C:12](=[S:14])[CH2:11][O:10][CH2:9]2)[CH:7]=1.[Cl:17][C:18]1[C:19]([CH:26]=O)=[N:20][N:21]([CH:23]([F:25])[F:24])[CH:22]=1.[B][B][B][B][B][B][B][B][B][B]>CO>[Cl:17][C:18]1[C:19]([CH2:26][NH:1][C:2]2[CH:3]=[CH:4][C:5]([F:16])=[C:6]([C@@:8]3([CH3:15])[NH:13][C:12](=[S:14])[CH2:11][O:10][CH2:9]3)[CH:7]=2)=[N:20][N:21]([CH:23]([F:25])[F:24])[CH:22]=1"]}
{"input": "CN(C)C=O.COC1=CC2=C(NC3=CC=C(Cl)C(Cl)=C3)N=CN=C2C=C1O.Cl.ClCC1=CSC(CN2CCOCC2)=N1.O=C([O-])[O-].[K+]", "output": "COC1=CC2=C(NC3=CC=C(Cl)C(Cl)=C3)N=CN=C2C=C1OCC1=CSC(CN2CCOCC2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.Cl[CH2:3][C:4]1[N:5]=[C:6]([CH2:9][N:10]2[CH2:15][CH2:14][O:13][CH2:12][CH2:11]2)[S:7][CH:8]=1.[Cl:16][C:17]1[CH:18]=[C:19]([NH:24][C:25]2[C:34]3[C:29](=[CH:30][C:31]([OH:37])=[C:32]([O:35][CH3:36])[CH:33]=3)[N:28]=[CH:27][N:26]=2)[CH:20]=[CH:21][C:22]=1[Cl:23].C(=O)([O-])[O-].[K+].[K+]>CN(C=O)C>[Cl:16][C:17]1[CH:18]=[C:19]([NH:24][C:25]2[C:34]3[C:29](=[CH:30][C:31]([O:37][CH2:3][C:4]4[N:5]=[C:6]([CH2:9][N:10]5[CH2:15][CH2:14][O:13][CH2:12][CH2:11]5)[S:7][CH:8]=4)=[C:32]([O:35][CH3:36])[CH:33]=3)[N:28]=[CH:27][N:26]=2)[CH:20]=[CH:21][C:22]=1[Cl:23]"]}
{"input": "CC(C)O.CC1=CC=C(S(=O)(=O)O)C=C1.CC1=CC=CC=C1.O.O=C(O)C1=CC(I)=CC=C1O.O=S(=O)(O)O", "output": "CC(C)OC(=O)C1=CC(I)=CC=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:10]=[CH:9][C:8]([I:11])=[CH:7][C:3]=1[C:4]([OH:6])=[O:5].S(=O)(=O)(O)O.[C:17]1(C)[CH:22]=CC(S(O)(=O)=O)=C[CH:18]=1>C1(C)C=CC=CC=1.C(O)(C)C.O>[OH:1][C:2]1[CH:10]=[CH:9][C:8]([I:11])=[CH:7][C:3]=1[C:4]([O:6][CH:17]([CH3:22])[CH3:18])=[O:5]", "[OH:1][C:2]1[CH:10]=[CH:9][C:8]([I:11])=[CH:7][C:3]=1[C:4]([OH:6])=[O:5].S(=O)(=O)(O)O.[C:17]1(C)[CH:22]=CC(S(O)(=O)=O)=C[CH:18]=1>C1(C)C=CC=CC=1.CC(O)C.O>[OH:1][C:2]1[CH:10]=[CH:9][C:8]([I:11])=[CH:7][C:3]=1[C:4]([O:6][CH:17]([CH3:22])[CH3:18])=[O:5]"]}
{"input": "C1=CC=C(C2=NC3=CC=CN=C3NC3=CC=CC=C23)C=C1.CN(C)C=O.O.O=C1C2=CC=CC=C2C(=O)N1CCCBr.[H-].[Na+]", "output": "O=C1C2=CC=CC=C2C(=O)N1CCCN1C2=CC=CC=C2C(C2=CC=CC=C2)=NC2=CC=CN=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[C:3]1([C:9]2[C:15]3[CH:16]=[CH:17][CH:18]=[CH:19][C:14]=3[NH:13][C:12]3[N:20]=[CH:21][CH:22]=[CH:23][C:11]=3[N:10]=2)[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.Br[CH2:25][CH2:26][CH2:27][N:28]1[C:32](=[O:33])[C:31]2=[CH:34][CH:35]=[CH:36][CH:37]=[C:30]2[C:29]1=[O:38].O>CN(C)C=O>[O:38]=[C:29]1[C:30]2[C:31](=[CH:34][CH:35]=[CH:36][CH:37]=2)[C:32](=[O:33])[N:28]1[CH2:27][CH2:26][CH2:25][N:13]1[C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=2[C:9]([C:3]2[CH:4]=[CH:5][CH:6]=[CH:7][CH:8]=2)=[N:10][C:11]2[CH:23]=[CH:22][CH:21]=[N:20][C:12]1=2"]}
{"input": "C#CC(C)C.CCN(CC)CC.Cl[Pd](Cl)([PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=CC(Cl)=NC=C1I", "output": "CC(C)C#CC1=CN=C(Cl)C=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[C:6]([NH2:8])[C:5](I)=[CH:4][N:3]=1.[CH3:10][CH:11]([CH3:14])[C:12]#[CH:13]>CCN(CC)CC.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>[Cl:1][C:2]1[CH:7]=[C:6]([NH2:8])[C:5]([C:13]#[C:12][CH:11]([CH3:14])[CH3:10])=[CH:4][N:3]=1"]}
{"input": "CCN(CC)CC.CCN=C=NCCCN(C)C.CCOC(C)=O.CCOC1=CC(C(=O)O)=CC2=C1C(C(=O)OC(C)(C)C)=CN2C1CC1.CN(C)C=O.Cl.O=C1CC2(CCNCC2)OC2=CC=C(C3=CNN=C3)C=C12.ON1N=NC2=CC=CC=C21", "output": "CCOC1=CC(C(=O)N2CCC3(CC2)CC(=O)C2=CC(C4=CNN=C4)=CC=C2O3)=CC2=C1C(C(=O)O)=CN2C1CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:5][C:6]([C:8]1[C:16]2[C:11](=[CH:12][C:13]([C:20](O)=[O:21])=[CH:14][C:15]=2[O:17][CH2:18][CH3:19])[N:10]([CH:23]2[CH2:25][CH2:24]2)[CH:9]=1)=[O:7])(C)(C)C.Cl.[NH:27]1[CH:31]=[C:30]([C:32]2[CH:33]=[C:34]3[C:44](=[CH:45][CH:46]=2)[O:43][C:37]2([CH2:42][CH2:41][NH:40][CH2:39][CH2:38]2)[CH2:36][C:35]3=[O:47])[CH:29]=[N:28]1.CCN=C=NCCCN(C)C.Cl.C1C=CC2N(O)N=NC=2C=1>CN(C=O)C.C(OCC)(=O)C.C(N(CC)CC)C>[CH:23]1([N:10]2[C:11]3[C:16](=[C:15]([O:17][CH2:18][CH3:19])[CH:14]=[C:13]([C:20]([N:40]4[CH2:41][CH2:42][C:37]5([CH2:36][C:35](=[O:47])[C:34]6[C:44](=[CH:45][CH:46]=[C:32]([C:30]7[CH:31]=[N:27][NH:28][CH:29]=7)[CH:33]=6)[O:43]5)[CH2:38][CH2:39]4)=[O:21])[CH:12]=3)[C:8]([C:6]([OH:7])=[O:5])=[CH:9]2)[CH2:24][CH2:25]1"]}
{"input": "CC(C)NC(=O)C1=CC=CC(B(O)O)=C1.CC1=CC(NC2=NC(Cl)=CC3=NC(C(F)(F)F)=CN23)=NN1", "output": "CC1=CC(NC2=NC(C3=CC=CC(C(=O)NC(C)C)=C3)=CC3=NC(C(F)(F)F)=CN23)=NN1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]=[C:6]([NH:8][C:9]2[CH:13]=[C:12]([CH3:14])[NH:11][N:10]=2)[N:5]2[CH:15]=[C:16]([C:18]([F:21])([F:20])[F:19])[N:17]=[C:4]2[CH:3]=1.[CH:22]([NH:25][C:26]([C:28]1[CH:29]=[C:30](B(O)O)[CH:31]=[CH:32][CH:33]=1)=[O:27])([CH3:24])[CH3:23]>>[CH:22]([NH:25][C:26](=[O:27])[C:28]1[CH:29]=[CH:30][CH:31]=[C:32]([C:2]2[N:7]=[C:6]([NH:8][C:9]3[CH:13]=[C:12]([CH3:14])[NH:11][N:10]=3)[N:5]3[CH:15]=[C:16]([C:18]([F:21])([F:20])[F:19])[N:17]=[C:4]3[CH:3]=2)[CH:33]=1)([CH3:24])[CH3:23]"]}
{"input": "CC(C)(C)OC(=O)NCCCN.COC1=CC=C2C=C(C(=O)O)C(Cl)=NC2=C1.CS(C)=O.O=C([O-])[O-].[K+]", "output": "COC1=CC=C2C=C(C(=O)O)C(NCCCNC(=O)OC(C)(C)C)=NC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:11]([C:12]([OH:14])=[O:13])=[CH:10][C:9]2[C:4](=[CH:5][C:6]([O:15][CH3:16])=[CH:7][CH:8]=2)[N:3]=1.[C:17]([O:21][C:22](=[O:28])[NH:23][CH2:24][CH2:25][CH2:26][NH2:27])([CH3:20])([CH3:19])[CH3:18].C(=O)([O-])[O-].[K+].[K+]>CS(C)=O>[C:17]([O:21][C:22]([NH:23][CH2:24][CH2:25][CH2:26][NH:27][C:2]1[C:11]([C:12]([OH:14])=[O:13])=[CH:10][C:9]2[C:4](=[CH:5][C:6]([O:15][CH3:16])=[CH:7][CH:8]=2)[N:3]=1)=[O:28])([CH3:20])([CH3:19])[CH3:18]"]}
{"input": "C1CCOC1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)C2=CC=CC(Cl)=C2)C1.C[S+](C)(C)=O.[H-].[I-].[Na+]", "output": "CC(C)(C)OC(=O)N1CCC[C@@H](C2(C3=CC=CC(Cl)=C3)CO2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[I-].[CH3:4][S+](C)(C)=O.[Cl:9][C:10]1[CH:11]=[C:12]([CH:28]=[CH:29][CH:30]=1)[C:13]([C@@H:15]1[CH2:20][CH2:19][CH2:18][N:17]([C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])[CH2:16]1)=[O:14]>C1COCC1>[Cl:9][C:10]1[CH:11]=[C:12]([C:13]2([C@@H:15]3[CH2:20][CH2:19][CH2:18][N:17]([C:21]([O:23][C:24]([CH3:26])([CH3:27])[CH3:25])=[O:22])[CH2:16]3)[CH2:4][O:14]2)[CH:28]=[CH:29][CH:30]=1"]}
{"input": "CC(=O)N(C)C.CC(=O)[O-].CC1(C)C2=CC=CC(P(C3=CC=CC=C3)C3=CC=CC=C3)=C2OC2=C(P(C3=CC=CC=C3)C3=CC=CC=C3)C=CC=C21.CC1=CC(C)=C(CNC(=O)C2=CC(Cl)=NC3=C2C(C)=NN3C(C)C)C(=O)N1.NC(=O)C1=CC=C(N)C=C1.O=C([O-])[O-].[Cs+].[Pd+2]", "output": "CC1=CC(C)=C(CNC(=O)C2=CC(NC3=CC=C(C(N)=O)C=C3)=NC3=C2C=NN3C(C)C)C(=O)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:3]=[C:4]([C:15]([NH:17][CH2:18][C:19]2[C:20](=[O:27])[NH:21][C:22]([CH3:26])=[CH:23][C:24]=2[CH3:25])=[O:16])[C:5]2[C:10](C)=[N:9][N:8]([CH:12]([CH3:14])[CH3:13])[C:6]=2[N:7]=1.[NH2:28][C:29]1[CH:37]=[CH:36][C:32]([C:33]([NH2:35])=[O:34])=[CH:31][CH:30]=1.C(=O)([O-])[O-].[Cs+].[Cs+].CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2>C([O-])(=O)C.[Pd+2].C([O-])(=O)C.CN(C)C(=O)C>[NH2:35][C:33]([C:32]1[CH:36]=[CH:37][C:29]([NH:28][C:2]2[CH:3]=[C:4]([C:15]([NH:17][CH2:18][C:19]3[C:20](=[O:27])[NH:21][C:22]([CH3:26])=[CH:23][C:24]=3[CH3:25])=[O:16])[C:5]3[CH:10]=[N:9][N:8]([CH:12]([CH3:13])[CH3:14])[C:6]=3[N:7]=2)=[CH:30][CH:31]=1)=[O:34]"]}
{"input": "C1CCOC1.CC(=O)[O-].CCOC(=O)C1=CN(C)C2=CC=C(Br)C=C12.COC1=CC=CC(OC)=C1C1=CC=CC=C1P(C1CCCCC1)C1CCCCC1.O.O=P([O-])([O-])[O-].OB(O)C1CC1.[K+].[Pd+2]", "output": "CCOC(=O)C1=CN(C)C2=CC=C(C3CC3)C=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1(B(O)O)[CH2:3][CH2:2]1.C1(P(C2CCCCC2)C2C=CC=CC=2C2C(OC)=CC=CC=2OC)CCCCC1.P([O-])([O-])([O-])=O.[K+].[K+].[K+].[CH2:44]([O:46][C:47]([C:49]1[C:57]2[C:52](=[CH:53][CH:54]=[C:55](Br)[CH:56]=2)[N:51]([CH3:59])[CH:50]=1)=[O:48])[CH3:45]>O1CCCC1.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.O>[CH2:44]([O:46][C:47]([C:49]1[C:57]2[C:52](=[CH:53][CH:54]=[C:55]([CH:1]3[CH2:3][CH2:2]3)[CH:56]=2)[N:51]([CH3:59])[CH:50]=1)=[O:48])[CH3:45]"]}
{"input": "CCO.O=C1CCCN1CCN1C=C([N+](=O)[O-])C=N1.[Pd]", "output": "NC1=CN(CCN2CCCC2=O)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:5]=[N:6][N:7]([CH2:9][CH2:10][N:11]2[CH2:15][CH2:14][CH2:13][C:12]2=[O:16])[CH:8]=1)([O-])=O>C(O)C.[Pd]>[NH2:1][C:4]1[CH:5]=[N:6][N:7]([CH2:9][CH2:10][N:11]2[CH2:15][CH2:14][CH2:13][C:12]2=[O:16])[CH:8]=1"]}
{"input": "CCCCC1=NC2=CC=C(N(C(=O)NC)C3CCCCC3)C=C2N1CC1=CC=C(C2=CC=CC=C2C(=O)OC(C)(C)C)C=C1.O=C(O)C(F)(F)F", "output": "CCCCC1=NC2=CC=C(N(C(=O)NC)C3CCCCC3)C=C2N1CC1=CC=C(C2=CC=CC=C2C(=O)O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:5]1[N:9]([CH2:10][C:11]2[CH:16]=[CH:15][C:14]([C:17]3[C:18]([C:23]([O:25]C(C)(C)C)=[O:24])=[CH:19][CH:20]=[CH:21][CH:22]=3)=[CH:13][CH:12]=2)[C:8]2[CH:30]=[C:31]([N:34]([CH:39]3[CH2:44][CH2:43][CH2:42][CH2:41][CH2:40]3)[C:35]([NH:37][CH3:38])=[O:36])[CH:32]=[CH:33][C:7]=2[N:6]=1)[CH2:2][CH2:3][CH3:4].FC(F)(F)C(O)=O>>[CH2:1]([C:5]1[N:9]([CH2:10][C:11]2[CH:16]=[CH:15][C:14]([C:17]3[C:18]([C:23]([OH:25])=[O:24])=[CH:19][CH:20]=[CH:21][CH:22]=3)=[CH:13][CH:12]=2)[C:8]2[CH:30]=[C:31]([N:34]([CH:39]3[CH2:44][CH2:43][CH2:42][CH2:41][CH2:40]3)[C:35]([NH:37][CH3:38])=[O:36])[CH:32]=[CH:33][C:7]=2[N:6]=1)[CH2:2][CH2:3][CH3:4]"]}
{"input": "CC1(N)COC1.CN1N=NC(C2=CC=CC=C2F)=C1COC1=CC=C(C(=O)O)C=N1", "output": "CN1N=NC(C2=CC=CC=C2F)=C1COC1=CC=C(C(=O)NC2(C)COC2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[N:9]=[N:10][N:11]([CH3:24])[C:12]=1[CH2:13][O:14][C:15]1[CH:23]=[CH:22][C:18]([C:19]([OH:21])=O)=[CH:17][N:16]=1.[CH3:25][C:26]1([NH2:30])[CH2:29][O:28][CH2:27]1>>[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[N:9]=[N:10][N:11]([CH3:24])[C:12]=1[CH2:13][O:14][C:15]1[CH:23]=[CH:22][C:18]([C:19]([NH:30][C:26]2([CH3:25])[CH2:29][O:28][CH2:27]2)=[O:21])=[CH:17][N:16]=1"]}
{"input": "CC(=O)O.CC[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O.ClCCl.O.O=C(O)C(F)(F)F.[BH4-].[Na+].[OH-]", "output": "CC[C@]12CC(O)[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CCC2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[BH4-].[Na+].FC(F)(F)C(O)=O.[CH2:10]([C@:12]12[CH2:20][CH:19]([OH:21])[C@@H:18]3[C@@H:22]4[C:27]([CH2:28][CH2:29][C@H:17]3[C@@H:16]1[CH2:15][CH2:14][C:13]2=[O:31])=[CH:26][C:25](=O)[CH2:24][CH2:23]4)[CH3:11].[OH-].[Na+]>ClCCl.C(O)(=O)C.O>[CH2:10]([C@:12]12[CH2:20][CH:19]([OH:21])[C@@H:18]3[C@@H:22]4[C:27]([CH2:28][CH2:29][C@H:17]3[C@@H:16]1[CH2:15][CH2:14][C:13]2=[O:31])=[CH:26][CH2:25][CH2:24][CH2:23]4)[CH3:11]"]}
{"input": "CC(=O)OC1=CC=CC=C1C(=O)Cl.CC1=CC(Cl)=CC=C1N.CC1=CC=CC=C1.CCN(C(C)C)C(C)C", "output": "CC(=O)OC1=CC=CC=C1C(=O)NC1=CC=C(Cl)C=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:8]=[CH:7][C:5]([NH2:6])=[C:4]([CH3:9])[CH:3]=1.C(N(CC)C(C)C)(C)C.[C:19]([O:22][C:23]1[C:24](=[CH:28][CH:29]=[CH:30][CH:31]=1)[C:25](Cl)=[O:26])(=[O:21])[CH3:20]>C1(C)C=CC=CC=1>[C:19]([O:22][C:23]1[CH:31]=[CH:30][CH:29]=[CH:28][C:24]=1[C:25]([NH:6][C:5]1[CH:7]=[CH:8][C:2]([Cl:1])=[CH:3][C:4]=1[CH3:9])=[O:26])(=[O:21])[CH3:20]"]}
{"input": "C1COCCO1.CCOC(=O)[C@@H]1CC2(CCNCC2)CN1C(=O)OCC1=CC=CC=C1.NC1=NC(Cl)=CC(O[C@H](C2=CC=C(Br)C=C2)C(F)(F)F)=N1.O=C([O-])O.[Na+]", "output": "CCOC(=O)[C@@H]1CC2(CCN(C3=CC(O[C@H](C4=CC=C(Br)C=C4)C(F)(F)F)=NC(N)=N3)CC2)CN1C(=O)OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C@@H:8]([O:13][C:14]2[CH:19]=[C:18](Cl)[N:17]=[C:16]([NH2:21])[N:15]=2)[C:9]([F:12])([F:11])[F:10])=[CH:4][CH:3]=1.[CH2:22]1[C:26]2([CH2:31][CH2:30][NH:29][CH2:28][CH2:27]2)[CH2:25][C@@H:24]([C:32]([O:34][CH2:35][CH3:36])=[O:33])[N:23]1[C:37]([O:39][CH2:40][C:41]1[CH:46]=[CH:45][CH:44]=[CH:43][CH:42]=1)=[O:38].C(=O)(O)[O-].[Na+]>O1CCOCC1>[NH2:21][C:16]1[N:17]=[C:18]([N:29]2[CH2:28][CH2:27][C:26]3([CH2:22][N:23]([C:37]([O:39][CH2:40][C:41]4[CH:42]=[CH:43][CH:44]=[CH:45][CH:46]=4)=[O:38])[C@H:24]([C:32]([O:34][CH2:35][CH3:36])=[O:33])[CH2:25]3)[CH2:31][CH2:30]2)[CH:19]=[C:14]([O:13][C@H:8]([C:5]2[CH:6]=[CH:7][C:2]([Br:1])=[CH:3][CH:4]=2)[C:9]([F:12])([F:11])[F:10])[N:15]=1"]}
{"input": "C1CCOC1.C=C(C)C1CCCCC1(O)C=CC.CCOCC", "output": "CC1=CCCCCC(=O)CC(C)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH:4]1[CH2:9][CH2:8][CH2:7][CH2:6][C:5]1([CH:11]=[CH:12][CH3:13])[OH:10])([CH3:3])=[CH2:2].C(OCC)C>O1CCCC1>[CH3:13][CH:12]1[CH2:3][C:1]([CH3:2])=[CH:4][CH2:9][CH2:8][CH2:7][CH2:6][C:5](=[O:10])[CH2:11]1"]}
{"input": "C1CCOC1.CCC1=C(OC(=O)OC)C=C(OC(=O)OC)C(C2=CC=CC(OC)=C2)=C1CCOCCOC.CCN(CC)CC.CO.COC(=O)Cl.N.O.[BH4-].[Na+]", "output": "CCC1=C(O)C=C(O)C(C2=CC=CC(OC)=C2)=C1CCOCCOC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(Cl)(=O)OC.C(N(CC)CC)C.[CH2:13]([C:15]1[C:20]([O:21]C(OC)=O)=[CH:19][C:18]([O:26]C(OC)=O)=[C:17]([C:31]2[CH:36]=[CH:35][CH:34]=[C:33]([O:37][CH3:38])[CH:32]=2)[C:16]=1[CH2:39][CH2:40][O:41][CH2:42][CH2:43][O:44][CH3:45])[CH3:14].[BH4-].[Na+].N>CO.O1CCCC1.O>[CH2:13]([C:15]1[C:20]([OH:21])=[CH:19][C:18]([OH:26])=[C:17]([C:31]2[CH:36]=[CH:35][CH:34]=[C:33]([O:37][CH3:38])[CH:32]=2)[C:16]=1[CH2:39][CH2:40][O:41][CH2:42][CH2:43][O:44][CH3:45])[CH3:14]"]}
{"input": "C1CCOC1.CN1C(=O)CC[C@H]1CO[Si](C)(C)C(C)(C)C.COC1=CC=C(P2(=S)SP(=S)(C3=CC=C(OC)C=C3)S2)C=C1", "output": "CN1C(=S)CC[C@H]1CO[Si](C)(C)C(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si:1]([O:8][CH2:9][C@@H:10]1[CH2:14][CH2:13][C:12](=O)[N:11]1[CH3:16])([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].COC1C=CC(P2(SP(C3C=CC(OC)=CC=3)(=S)S2)=[S:26])=CC=1>O1CCCC1>[Si:1]([O:8][CH2:9][C@@H:10]1[CH2:14][CH2:13][C:12](=[S:26])[N:11]1[CH3:16])([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2]"]}
{"input": "CC(C)(C)C1=CN(N)C(=O)N1.CCO.Cl.O=CC1=CC=CN=C1", "output": "CC(C)(C)C1=CN(N=CC2=CC=CN=C2)C(=O)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([C:3]1[CH:4]=[N:5][CH:6]=[CH:7][CH:8]=1)=O.[NH2:9][N:10]1[CH:14]=[C:13]([C:15]([CH3:18])([CH3:17])[CH3:16])[NH:12][C:11]1=[O:19]>Cl.C(O)C>[O:19]=[C:11]1[NH:12][C:13]([C:15]([CH3:17])([CH3:16])[CH3:18])=[CH:14][N:10]1[N:9]=[CH:1][C:3]1[CH:4]=[N:5][CH:6]=[CH:7][CH:8]=1"]}
{"input": "CCCCOC1=NC(N)=C2N=C(OC)N(CCC3CCCNC3)C2=N1.ICC1CCCC1", "output": "CCCCOC1=NC(N)=C2NC(=O)N(CCC3CCCN(CC4CCCC4)C3)C2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:5][C:6]1[N:14]=[C:13]2[C:9]([N:10]=[C:11]([O:23]C)[N:12]2[CH2:15][CH2:16][CH:17]2[CH2:22][CH2:21][CH2:20][NH:19][CH2:18]2)=[C:8]([NH2:25])[N:7]=1)[CH2:2][CH2:3][CH3:4].I[CH2:27][CH:28]1[CH2:32][CH2:31][CH2:30][CH2:29]1>>[NH2:25][C:8]1[N:7]=[C:6]([O:5][CH2:1][CH2:2][CH2:3][CH3:4])[N:14]=[C:13]2[C:9]=1[NH:10][C:11](=[O:23])[N:12]2[CH2:15][CH2:16][CH:17]1[CH2:22][CH2:21][CH2:20][N:19]([CH2:27][CH:28]2[CH2:32][CH2:31][CH2:30][CH2:29]2)[CH2:18]1"]}
{"input": "CC(=O)C1=CC([N+](=O)[O-])=CC=C1O.CO.N", "output": "CC(=N)C1=CC([N+](=O)[O-])=CC=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]([C:4]1[CH:9]=[C:8]([N+:10]([O-:12])=[O:11])[CH:7]=[CH:6][C:5]=1[OH:13])=O.[NH3:14].CO>>[NH:14]=[C:2]([C:4]1[CH:9]=[C:8]([N+:10]([O-:12])=[O:11])[CH:7]=[CH:6][C:5]=1[OH:13])[CH3:1]"]}
{"input": "CC(C)(C)OC(=O)CON.CC1=CC(C2=NOC(C3=CC(Cl)=CC(Cl)=C3)(C(F)(F)F)C2)=CC=C1C=O.CC1=CC=C(S(=O)(=O)O)C=C1.CC1=CC=CC=C1", "output": "CC1=CC(C2=NOC(C3=CC(Cl)=CC(Cl)=C3)(C(F)(F)F)C2)=CC=C1/C=N/OCC(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([C:9]2([C:23]([F:26])([F:25])[F:24])[O:13][N:12]=[C:11]([C:14]3[CH:21]=[CH:20][C:17]([CH:18]=O)=[C:16]([CH3:22])[CH:15]=3)[CH2:10]2)[CH:5]=[C:6]([Cl:8])[CH:7]=1.[C:27]([O:31][C:32](=[O:36])[CH2:33][O:34][NH2:35])([CH3:30])([CH3:29])[CH3:28].C1(C)C=CC(S(O)(=O)=O)=CC=1>C1(C)C=CC=CC=1>[C:27]([O:31][C:32](=[O:36])[CH2:33][O:34]/[N:35]=[CH:18]/[C:17]1[CH:20]=[CH:21][C:14]([C:11]2[CH2:10][C:9]([C:4]3[CH:3]=[C:2]([Cl:1])[CH:7]=[C:6]([Cl:8])[CH:5]=3)([C:23]([F:26])([F:24])[F:25])[O:13][N:12]=2)=[CH:15][C:16]=1[CH3:22])([CH3:30])([CH3:29])[CH3:28]"]}
{"input": "CC1=CC=C(C(=O)NC2CC2)C=C1N1N=CC(C(=O)O)=C1N.CC1CCCCC1N.CCN=C=NCCCN(C)C.CN(C)C=O.O.ON1N=NC2=CC=CC=C21", "output": "CC1=CC=C(C(=O)NC2CC2)C=C1N1N=CC(C(=O)NC2CCCCC2C)=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:6]([C:7]2[CH:12]=[C:11]([C:13](=[O:18])[NH:14][CH:15]3[CH2:17][CH2:16]3)[CH:10]=[CH:9][C:8]=2[CH3:19])[N:5]=[CH:4][C:3]=1[C:20]([OH:22])=O.[CH3:23][CH:24]1[CH2:29][CH2:28][CH2:27][CH2:26][CH:25]1[NH2:30].CCN=C=NCCCN(C)C.C1C=CC2N(O)N=NC=2C=1>CN(C=O)C.O>[CH3:23][CH:24]1[CH2:29][CH2:28][CH2:27][CH2:26][CH:25]1[NH:30][C:20]([C:3]1[CH:4]=[N:5][N:6]([C:7]2[CH:12]=[C:11]([C:13](=[O:18])[NH:14][CH:15]3[CH2:17][CH2:16]3)[CH:10]=[CH:9][C:8]=2[CH3:19])[C:2]=1[NH2:1])=[O:22]"]}
{"input": "C1CCOC1.C=CCCl.O=CC1=CC=C(Cl)C=C1.O=S(=O)(O)O.[MgH2]", "output": "C=CCC(O)C1=CC=C(Cl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1](Cl)[CH:2]=[CH2:3].[Mg].[Cl:6][C:7]1[CH:14]=[CH:13][C:10]([CH:11]=[O:12])=[CH:9][CH:8]=1.S(=O)(=O)(O)O>O1CCCC1>[Cl:6][C:7]1[CH:14]=[CH:13][C:10]([CH:11]([OH:12])[CH2:3][CH:2]=[CH2:1])=[CH:9][CH:8]=1"]}
{"input": "CCOC(=O)CC1=CSC(N)=N1.O=S(=O)(Cl)C1=CC=CC(C(F)(F)F)=C1", "output": "CCOC(=O)CC1=CSC(NS(=O)(=O)C2=CC=CC(C(F)(F)F)=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[S:3][CH:4]=[C:5]([CH2:7][C:8]([O:10][CH2:11][CH3:12])=[O:9])[N:6]=1.[F:13][C:14]([F:26])([F:25])[C:15]1[CH:16]=[C:17]([S:21](Cl)(=[O:23])=[O:22])[CH:18]=[CH:19][CH:20]=1>>[F:26][C:14]([F:13])([F:25])[C:15]1[CH:16]=[C:17]([S:21]([NH:1][C:2]2[S:3][CH:4]=[C:5]([CH2:7][C:8]([O:10][CH2:11][CH3:12])=[O:9])[N:6]=2)(=[O:22])=[O:23])[CH:18]=[CH:19][CH:20]=1"]}
{"input": "CCCCOC1=C(CNC(=O)OC(C)(C)C)N(CC(C)(C)C)C(=O)C2=CC=C(/C=C/C(N)=O)C=C12.CCOC(C)=O.Cl", "output": "CCCCOC1=C(CN)N(CC(C)(C)C)C(=O)C2=CC=C(/C=C/C(N)=O)C=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:5][C:6]1[C:15]2[C:10](=[CH:11][CH:12]=[C:13](/[CH:16]=[CH:17]/[C:18]([NH2:20])=[O:19])[CH:14]=2)[C:9](=[O:21])[N:8]([CH2:22][C:23]([CH3:26])([CH3:25])[CH3:24])[C:7]=1[CH2:27][NH:28]C(OC(C)(C)C)=O)[CH2:2][CH2:3][CH3:4].[ClH:36]>C(OCC)(=O)C>[ClH:36].[NH2:28][CH2:27][C:7]1[N:8]([CH2:22][C:23]([CH3:24])([CH3:26])[CH3:25])[C:9](=[O:21])[C:10]2[C:15]([C:6]=1[O:5][CH2:1][CH2:2][CH2:3][CH3:4])=[CH:14][C:13](/[CH:16]=[CH:17]/[C:18]([NH2:20])=[O:19])=[CH:12][CH:11]=2"]}
{"input": "CC(C)(C)[SiH2]OC(C)(C)[C@H]1CC[C@H](CO)CC1.CCN(CC)CC.CS(=O)(=O)Cl.ClCCl", "output": "CC(C)(C)[SiH2]OC(C)(C)[C@H]1CC[C@H](COS(C)(=O)=O)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([SiH2:5][O:6][C:7]([CH3:17])([CH3:16])[C@H:8]1[CH2:13][CH2:12][C@H:11]([CH2:14][OH:15])[CH2:10][CH2:9]1)([CH3:4])([CH3:3])[CH3:2].[CH3:18][S:19](Cl)(=[O:21])=[O:20].CCN(CC)CC>C(Cl)Cl>[C:1]([SiH2:5][O:6][C:7]([CH3:17])([CH3:16])[C@H:8]1[CH2:9][CH2:10][C@H:11]([CH2:14][O:15][S:19]([CH3:18])(=[O:21])=[O:20])[CH2:12][CH2:13]1)([CH3:4])([CH3:3])[CH3:2]", "[C:1]([SiH2:5][O:6][C:7]([CH3:17])([CH3:16])[C@H:8]1[CH2:13][CH2:12][C@H:11]([CH2:14][OH:15])[CH2:10][CH2:9]1)([CH3:4])([CH3:3])[CH3:2].[CH3:18][S:19](Cl)(=[O:21])=[O:20].C(N(CC)CC)C>ClCCl>[C:1]([SiH2:5][O:6][C:7]([CH3:17])([CH3:16])[C@H:8]1[CH2:9][CH2:10][C@H:11]([CH2:14][O:15][S:19]([CH3:18])(=[O:21])=[O:20])[CH2:12][CH2:13]1)([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "CN(C)C=O.CO.ClC(Cl)Cl.NC1=NNC=N1.OCCCCCN=C=S", "output": "NC1=NC=NN1C(=S)NCCCCCO", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:6]=[CH:5][NH:4][N:3]=1.CN(C)C=O.[OH:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][N:18]=[C:19]=[S:20]>C(Cl)(Cl)Cl.CO>[NH2:1][C:2]1[N:3]([C:19]([NH:18][CH2:17][CH2:16][CH2:15][CH2:14][CH2:13][OH:12])=[S:20])[N:4]=[CH:5][N:6]=1"]}
{"input": "CO.COC1=CC=C(C(=O)NC2=CC=CC(OOC(=O)C3=CC=C(OC)C=C3)=C2NC(=O)C2=CC=C(OC)C=C2)C=C1.[Na+].[OH-]", "output": "COC1=CC=C(C(=O)NC2=CC=CC(O)=C2NC(=O)C2=CC=C(OC)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["COC1C=CC(C(O[O:10][C:11]2[CH:16]=[CH:15][CH:14]=[C:13]([NH:17][C:18](=[O:27])[C:19]3[CH:24]=[CH:23][C:22]([O:25][CH3:26])=[CH:21][CH:20]=3)[C:12]=2[NH:28][C:29](=[O:38])[C:30]2[CH:35]=[CH:34][C:33]([O:36][CH3:37])=[CH:32][CH:31]=2)=O)=CC=1.[OH-].[Na+]>CO>[CH3:37][O:36][C:33]1[CH:32]=[CH:31][C:30]([C:29]([NH:28][C:12]2[C:13]([NH:17][C:18](=[O:27])[C:19]3[CH:24]=[CH:23][C:22]([O:25][CH3:26])=[CH:21][CH:20]=3)=[CH:14][CH:15]=[CH:16][C:11]=2[OH:10])=[O:38])=[CH:35][CH:34]=1"]}
{"input": "CCO.O=C/C=C/C1=C(F)C=C(Br)C=C1[N+](=O)[O-].[Cl-].[Fe].[NH4+]", "output": "FC1=CC(Br)=CC2=NC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[C:6]([N+:8]([O-])=O)[C:5](/[CH:11]=[CH:12]/[CH:13]=O)=[C:4]([F:15])[CH:3]=1.[Cl-].[NH4+]>C(O)C.[Fe]>[Br:1][C:2]1[CH:7]=[C:6]2[C:5]([CH:11]=[CH:12][CH:13]=[N:8]2)=[C:4]([F:15])[CH:3]=1"]}
{"input": "CN(C)C1=CC=C(NC2=CC(Cl)=CC=C2[N+](=O)[O-])C=C1.CO.[NaH]", "output": "COC1=CC=C([N+](=O)[O-])C(NC2=CC=C(N(C)C)C=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]([CH3:20])[C:3]1[CH:8]=[CH:7][C:6]([NH:9][C:10]2[CH:15]=[C:14](Cl)[CH:13]=[CH:12][C:11]=2[N+:17]([O-:19])=[O:18])=[CH:5][CH:4]=1.[Na].[CH3:22][OH:23]>>[CH3:1][N:2]([CH3:20])[C:3]1[CH:8]=[CH:7][C:6]([NH:9][C:10]2[CH:15]=[C:14]([O:23][CH3:22])[CH:13]=[CH:12][C:11]=2[N+:17]([O-:19])=[O:18])=[CH:5][CH:4]=1"]}
{"input": "CC(C)OC1=CC(C(=O)O)=C(F)C=C1O.CO.O=S(=O)(O)O", "output": "COC(=O)C1=CC(OC(C)C)=C(O)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:10]=[C:9]([OH:11])[C:8]([O:12][CH:13]([CH3:15])[CH3:14])=[CH:7][C:3]=1[C:4]([OH:6])=[O:5].S(=O)(=O)(O)O.[CH3:21]O>>[CH3:21][O:5][C:4](=[O:6])[C:3]1[CH:7]=[C:8]([O:12][CH:13]([CH3:15])[CH3:14])[C:9]([OH:11])=[CH:10][C:2]=1[F:1]"]}
{"input": "CCO.CCOC(C)=O.CCOC1=CC(=O)CC(C2=CC=C(OC)C(OC)=C2)C1.Cl.[BH4-].[Na+]", "output": "COC1=CC=C(C2CC=CC(=O)C2)C=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:11]2[CH2:16][C:15](=O)[CH:14]=[C:13]([O:18]CC)[CH2:12]2)[CH:6]=[CH:7][C:8]=1[O:9][CH3:10].[BH4-].[Na+].Cl.C(OCC)(=O)C>C(O)C.C(OCC)(=O)C>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:11]2[CH2:12][C:13](=[O:18])[CH:14]=[CH:15][CH2:16]2)[CH:6]=[CH:7][C:8]=1[O:9][CH3:10]"]}
{"input": "C/C(N)=C\\C#N.CC(C)OC1=CC(C=O)=CC(Br)=C1OCC1=CC=C([N+](=O)[O-])C=C1.CCCC1CC(=O)CC(=O)C1.CCO", "output": "CCCC1CC(=O)C2=C(C1)NC(C)=C(C#N)C2C1=CC(Br)=C(OCC2=CC=C([N+](=O)[O-])C=C2)C(OC(C)C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8]([O:21][CH:22]([CH3:24])[CH3:23])[C:9]=1[O:10][CH2:11][C:12]1[CH:17]=[CH:16][C:15]([N+:18]([O-:20])=[O:19])=[CH:14][CH:13]=1)[CH:5]=O.[CH3:25]/[C:26](/[NH2:30])=[CH:27]\\[C:28]#[N:29].[CH2:31]([CH:34]1[CH2:39][C:38](=[O:40])[CH2:37][C:36](=O)[CH2:35]1)[CH2:32][CH3:33]>C(O)C>[Br:1][C:2]1[CH:3]=[C:4]([CH:5]2[C:37]3[C:38](=[O:40])[CH2:39][CH:34]([CH2:31][CH2:32][CH3:33])[CH2:35][C:36]=3[NH:30][C:26]([CH3:25])=[C:27]2[C:28]#[N:29])[CH:7]=[C:8]([O:21][CH:22]([CH3:24])[CH3:23])[C:9]=1[O:10][CH2:11][C:12]1[CH:17]=[CH:16][C:15]([N+:18]([O-:20])=[O:19])=[CH:14][CH:13]=1"]}
{"input": "C1=CC=NC=C1.CCN(CC)C1=CC(C)=CC(C=O)=N1.CN1CCCC1=O.Cl.ClCCl.NO.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F", "output": "CCN(CC)C1=CC(C)=CC(C#N)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:3]([CH2:13][CH3:14])[C:4]1[N:9]=[C:8]([CH:10]=O)[CH:7]=[C:6]([CH3:12])[CH:5]=1)[CH3:2].Cl.NO.[N:18]1C=CC=CC=1.FC(F)(F)S(OS(C(F)(F)F)(=O)=O)(=O)=O>CN1C(=O)CCC1.C(Cl)Cl>[CH2:1]([N:3]([CH2:13][CH3:14])[C:4]1[N:9]=[C:8]([C:10]#[N:18])[CH:7]=[C:6]([CH3:12])[CH:5]=1)[CH3:2]"]}
{"input": "CI.CN(C)C=O.COCCN1CCN(N(C(=O)OC(C)(C)C)C(=O)C2=CN=C(C3=CC=CC=C3)N=C2)CC1.[H-].[Na+]", "output": "COCCN1CCN(NC(=O)C2=CN=C(C3=CC=CC=C3)N=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC(=O)[N:7]([N:22]1[CH2:27][CH2:26][N:25]([CH2:28][CH2:29][O:30][CH3:31])[CH2:24][CH2:23]1)[C:8]([C:10]1[CH:11]=[N:12][C:13]([C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)=[N:14][CH:15]=1)=[O:9])(C)(C)C.[H-].[Na+].IC>CN(C=O)C>[CH3:31][O:30][CH2:29][CH2:28][N:25]1[CH2:24][CH2:23][N:22]([NH:7][C:8]([C:10]2[CH:15]=[N:14][C:13]([C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)=[N:12][CH:11]=2)=[O:9])[CH2:27][CH2:26]1"]}
{"input": "CC(=O)C1=CC=CC=N1.NNC(=O)C[N+]1=CC=CC=C1.[Cl-]", "output": "CC(=NNC(=O)C[N+]1=CC=CC=C1)C1=CC=CC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1[CH:6]=[CH:5][N+:4]([CH2:7][C:8]([NH:10][NH2:11])=[O:9])=[CH:3][CH:2]=1.[Cl-:12].[C:13]([C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][N:17]=1)(=O)[CH3:14]>>[Cl-:12].[N:17]1[CH:18]=[CH:19][CH:20]=[CH:21][C:16]=1[C:13](=[N:11][NH:10][C:8]([CH2:7][N+:4]1[CH:3]=[CH:2][CH:1]=[CH:6][CH:5]=1)=[O:9])[CH3:14]"]}
{"input": "CO.C[N+](C)(C)C.F[B-](F)(F)F.O=CN1CCCCC1", "output": "COC1CCCCN1C=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([N:3]1[CH2:8][CH2:7][CH2:6][CH2:5][CH2:4]1)=[O:2].[CH3:9][OH:10]>F[B-](F)(F)F.C[N+](C)(C)C>[CH:1]([N:3]1[CH2:8][CH2:7][CH2:6][CH2:5][CH:4]1[O:10][CH3:9])=[O:2]"]}
{"input": "C1CCOC1.CCO.CCOC(=O)C1=CC=C(NC(=O)C2=CC=C3C(=C2)C(C2=CC=C(C)C=C2)=CCC3(C)C)C=C1.[Na+].[OH-]", "output": "CC1=CC=C(C2=CCC(C)(C)C3=CC=C(C(=O)NC4=CC=C(C(=O)O)C=C4)C=C23)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:33])[CH2:11][CH:10]=[C:9]([C:12]2[CH:17]=[CH:16][C:15]([CH3:18])=[CH:14][CH:13]=2)[C:8]2[CH:7]=[C:6]([C:19]([NH:21][C:22]3[CH:32]=[CH:31][C:25]([C:26]([O:28]CC)=[O:27])=[CH:24][CH:23]=3)=[O:20])[CH:5]=[CH:4][C:3]1=2.[OH-].[Na+]>CCO.C1COCC1>[CH3:1][C:2]1([CH3:33])[CH2:11][CH:10]=[C:9]([C:12]2[CH:17]=[CH:16][C:15]([CH3:18])=[CH:14][CH:13]=2)[C:8]2[CH:7]=[C:6]([C:19]([NH:21][C:22]3[CH:23]=[CH:24][C:25]([C:26]([OH:28])=[O:27])=[CH:31][CH:32]=3)=[O:20])[CH:5]=[CH:4][C:3]1=2"]}
{"input": "CC(=O)NC1=NC(C)=C(C(=O)CBr)S1.CCC(N)=S.CO.O.[Mo].[O-2].[OH-].[P-3]", "output": "CCC1=NC(C2=C(C)N=C(NC(C)=O)S2)=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][C:3]([C:5]1[S:9][C:8]([NH:10][C:11](=[O:13])[CH3:12])=[N:7][C:6]=1[CH3:14])=O.[C:15]([NH2:19])(=[S:18])[CH2:16][CH3:17].O>CO.[OH-].[O-2].[P-3].[Mo]>[CH2:16]([C:15]1[S:18][CH:2]=[C:3]([C:5]2[S:9][C:8]([NH:10][C:11](=[O:13])[CH3:12])=[N:7][C:6]=2[CH3:14])[N:19]=1)[CH3:17]"]}
{"input": "CCO.Cl[Sn]Cl.O=C([O-])O.O=[N+]([O-])C1=CC=CC(S(=O)(=O)NCCCCCNC2=NC(Cl)=NC=C2Br)=C1.[Na+]", "output": "NC1=CC=CC(S(=O)(=O)NCCCCCNC2=NC(Cl)=NC=C2Br)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[C:3]([NH:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][NH:15][S:16]([C:19]2[CH:24]=[CH:23][CH:22]=[C:21]([N+:25]([O-])=O)[CH:20]=2)(=[O:18])=[O:17])=[N:4][C:5]([Cl:8])=[N:6][CH:7]=1.[Sn](Cl)Cl.C([O-])(O)=O.[Na+]>C(O)C>[NH2:25][C:21]1[CH:20]=[C:19]([S:16]([NH:15][CH2:14][CH2:13][CH2:12][CH2:11][CH2:10][NH:9][C:3]2[C:2]([Br:1])=[CH:7][N:6]=[C:5]([Cl:8])[N:4]=2)(=[O:17])=[O:18])[CH:24]=[CH:23][CH:22]=1"]}
{"input": "CCCN.CCN=C=NCCCN(C)C.CN(C)C1=CC=CC=N1.CN(C)C=O.Cl.O=C(O)C(C1=CC=CC=C1)N1CCCC(NC2=CC=C3NN=CC3=C2)C1.O=C([O-])O.ON1N=NC2=CC=CC=C21.[Na+]", "output": "CCCNC(=O)C(C1=CC=CC=C1)N1CCCC(NC2=CC=C3NN=CC3=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH2:4])[CH2:2][CH3:3].[NH:5]1[C:13]2[C:8](=[CH:9][C:10]([NH:14][CH:15]3[CH2:20][CH2:19][CH2:18][N:17]([CH:21]([C:25]4[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=4)[C:22](O)=[O:23])[CH2:16]3)=[CH:11][CH:12]=2)[CH:7]=[N:6]1.Cl.C(N=C=NCCCN(C)C)C.ON1C2C=CC=CC=2N=N1.CN(C1C=CC=CN=1)C.C(=O)([O-])O.[Na+]>CN(C)C=O>[CH2:1]([NH:4][C:22](=[O:23])[CH:21]([N:17]1[CH2:18][CH2:19][CH2:20][CH:15]([NH:14][C:10]2[CH:9]=[C:8]3[C:13](=[CH:12][CH:11]=2)[NH:5][N:6]=[CH:7]3)[CH2:16]1)[C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1)[CH2:2][CH3:3]"]}
{"input": "CC(C)(C)Cl.CNC(=O)/C(=N/OC)C1=CC=CC=C1OC1=CC=CC=C1.C[N+](=O)[O-].O.[Al+3].[Cl-]", "output": "CNC(=O)/C(=N/OC)C1=CC=CC=C1OC1=CC=C(C(C)(C)C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][NH:2][C:3](=[O:21])/[C:4](/[C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=1[O:14][C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)=[N:5]/[O:6][CH3:7].[Cl-].[Al+3].[Cl-].[Cl-].[C:26](Cl)([CH3:29])([CH3:28])[CH3:27]>[N+](C)([O-])=O.O>[CH3:1][NH:2][C:3](=[O:21])/[C:4](/[C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=1[O:14][C:15]1[CH:16]=[CH:17][C:18]([C:26]([CH3:29])([CH3:28])[CH3:27])=[CH:19][CH:20]=1)=[N:5]/[O:6][CH3:7]"]}
{"input": "CC(C)=O.CC1=CC=C(CCl)C=C1.CCOC(=O)C1=CC=CC(O)=C1.CI.O=C([O-])[O-].[K+]", "output": "CC1=CC=C(COC2=CC=CC(C(=O)O)=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:3]=[C:4]([CH:10]=[CH:11][CH:12]=1)[C:5]([O:7]CC)=[O:6].[CH3:13][C:14]1[CH:21]=[CH:20][C:17]([CH2:18]Cl)=[CH:16][CH:15]=1.C(=O)([O-])[O-].[K+].[K+].CI>CC(C)=O>[CH3:13][C:14]1[CH:21]=[CH:20][C:17]([CH2:18][O:1][C:2]2[CH:3]=[C:4]([CH:10]=[CH:11][CH:12]=2)[C:5]([OH:7])=[O:6])=[CH:16][CH:15]=1"]}
{"input": "C1=CC=NC=C1.C1CCOC1.CO.COC(=O)CN.COC(OC)OC.Cl.NO.[N-]=C=O", "output": "COC(=O)CNC(N)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N-:1]=[C:2]=[O:3].[CH3:4][O:5][C:6](=[O:9])[CH2:7][NH2:8].N1C=CC=CC=1.Cl.NO.C(OC)(OC)OC>C1COCC1.CO>[CH3:4][O:5][C:6]([CH2:7][NH:8][C:2](=[O:3])[NH2:1])=[O:9]"]}
{"input": "C1COCCO1.CC(=O)[O-].CC(C(N)=O)C1=CC=CC=C1CCC1=NC(NC2=CN(C)N=C2)=NC=C1Cl.CC1(C)C2=CC=CC(P(C3=CC=CC=C3)C3=CC=CC=C3)=C2OC2=C(P(C3=CC=CC=C3)C3=CC=CC=C3)C=CC=C21.NC1=CN=CN=C1.O=C([O-])[O-].[Cs+].[Pd+2]", "output": "CC(C(N)=O)C1=CC=CC=C1CCC1=NC(NC2=CN=CN=C2)=NC=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:3]([CH2:15][CH2:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=2[CH:23]([CH3:27])[C:24]([NH2:26])=[O:25])=[N:4][C:5]([NH:8][C:9]2[CH:10]=[N:11][N:12]([CH3:14])[CH:13]=2)=[N:6][CH:7]=1.NC1C=NC=NC=1.CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2.C([O-])([O-])=O.[Cs+].[Cs+]>O1CCOCC1.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[Cl:1][C:2]1[C:3]([CH2:15][CH2:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=2[CH:23]([CH3:27])[C:24]([NH2:26])=[O:25])=[N:4][C:5]([NH:8][C:9]2[CH:10]=[N:11][CH:14]=[N:12][CH:13]=2)=[N:6][CH:7]=1"]}
{"input": "CC(C)CS(=O)(=O)Cl.C[Si](C)(C)CCOCN1C=CC2=NC(C3=CC=CN=C3N[C@@H]3CCNC3)=CN=C21", "output": "CC(C)CS(=O)(=O)N1CC[C@@H](NC2=NC=CC=C2C2=CN=C3C(=N2)C=CN3COCC[Si](C)(C)C)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH2:5][CH2:4][C@@H:3]([NH:6][C:7]2[C:12]([C:13]3[N:14]=[C:15]4[CH:21]=[CH:20][N:19]([CH2:22][O:23][CH2:24][CH2:25][Si:26]([CH3:29])([CH3:28])[CH3:27])[C:16]4=[N:17][CH:18]=3)=[CH:11][CH:10]=[CH:9][N:8]=2)[CH2:2]1.[CH3:30][CH:31]([CH3:37])[CH2:32][S:33](Cl)(=[O:35])=[O:34]>>[CH3:30][CH:31]([CH3:37])[CH2:32][S:33]([N:1]1[CH2:5][CH2:4][C@@H:3]([NH:6][C:7]2[C:12]([C:13]3[N:14]=[C:15]4[CH:21]=[CH:20][N:19]([CH2:22][O:23][CH2:24][CH2:25][Si:26]([CH3:29])([CH3:28])[CH3:27])[C:16]4=[N:17][CH:18]=3)=[CH:11][CH:10]=[CH:9][N:8]=2)[CH2:2]1)(=[O:35])=[O:34]"]}
{"input": "CC(=O)Cl.CC(C)(C)C(=O)C1=C(N)C2=CC(C3=CC=C(Cl)C=C3)=C(C3=CC=C(Cl)C=C3Cl)N=C2O1.CCN(CC)CC.ClCCl", "output": "CC(=O)NC1=C(C(=O)C(C)(C)C)OC2=NC(C3=CC=C(Cl)C=C3Cl)=C(C3=CC=C(Cl)C=C3)C=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:10]2[C:5](=[N:6][C:7]([C:18]3[CH:23]=[CH:22][C:21]([Cl:24])=[CH:20][C:19]=3[Cl:25])=[C:8]([C:11]3[CH:16]=[CH:15][C:14]([Cl:17])=[CH:13][CH:12]=3)[CH:9]=2)[O:4][C:3]=1[C:26](=[O:31])[C:27]([CH3:30])([CH3:29])[CH3:28].[C:32](Cl)(=[O:34])[CH3:33].C(N(CC)CC)C>C(Cl)Cl>[Cl:17][C:14]1[CH:15]=[CH:16][C:11]([C:8]2[CH:9]=[C:10]3[C:2]([NH:1][C:32](=[O:34])[CH3:33])=[C:3]([C:26](=[O:31])[C:27]([CH3:28])([CH3:30])[CH3:29])[O:4][C:5]3=[N:6][C:7]=2[C:18]2[CH:23]=[CH:22][C:21]([Cl:24])=[CH:20][C:19]=2[Cl:25])=[CH:12][CH:13]=1"]}
{"input": "CCCC(C(=O)OC)C1=C(C)N=C(C2=CC=C(C)C=C2)N=C1C1=CC=C(C)C=C1.CO.[Na+].[OH-]", "output": "CCCC(C(=O)O)C1=C(C)N=C(C2=CC=C(C)C=C2)N=C1C1=CC=C(C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[C:7]([CH:8]([CH2:13][CH2:14][CH3:15])[C:9]([O:11]C)=[O:10])=[C:6]([C:16]2[CH:21]=[CH:20][C:19]([CH3:22])=[CH:18][CH:17]=2)[N:5]=[C:4]([C:23]2[CH:28]=[CH:27][C:26]([CH3:29])=[CH:25][CH:24]=2)[N:3]=1.[OH-].[Na+]>CO>[CH3:1][C:2]1[C:7]([CH:8]([CH2:13][CH2:14][CH3:15])[C:9]([OH:11])=[O:10])=[C:6]([C:16]2[CH:21]=[CH:20][C:19]([CH3:22])=[CH:18][CH:17]=2)[N:5]=[C:4]([C:23]2[CH:24]=[CH:25][C:26]([CH3:29])=[CH:27][CH:28]=2)[N:3]=1"]}
{"input": "C1=CC=[NH+]C=C1.CC(=O)[O-].CCCC(O)C1=CC(C2=CC=CC=C2)=NS1.ClCCl.O=[Cr](=O)([O-])Cl.[Na+]", "output": "CCCC(=O)C1=CC(C2=CC=CC=C2)=NS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]2[CH:11]=[C:10]([CH:12]([OH:16])[CH2:13][CH2:14][CH3:15])[S:9][N:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C([O-])(=O)C.[Na+].[Cr](Cl)([O-])(=O)=O.[NH+]1C=CC=CC=1>ClCCl>[C:1]1([C:7]2[CH:11]=[C:10]([C:12](=[O:16])[CH2:13][CH2:14][CH3:15])[S:9][N:8]=2)[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1"]}
{"input": "CN1CCNCC1.ClC1=CC=CC=C1C1=NC2=C(Cl)N=CN=C2N1CC1CCOCC1", "output": "CN1CCN(C2=NC=NC3=C2N=C(C2=CC=CC=C2Cl)N3CC2CCOCC2)CC1.Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[N:10]=[CH:9][N:8]=[C:7]2[C:3]=1[N:4]=[C:5]([C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=1[Cl:24])[N:6]2[CH2:11][CH:12]1[CH2:17][CH2:16][O:15][CH2:14][CH2:13]1.[CH3:25][N:26]1[CH2:31][CH2:30][NH:29][CH2:28][CH2:27]1>>[ClH:1].[Cl:24][C:19]1[CH:20]=[CH:21][CH:22]=[CH:23][C:18]=1[C:5]1[N:6]([CH2:11][CH:12]2[CH2:17][CH2:16][O:15][CH2:14][CH2:13]2)[C:7]2[C:3]([N:4]=1)=[C:2]([N:29]1[CH2:30][CH2:31][N:26]([CH3:25])[CH2:27][CH2:28]1)[N:10]=[CH:9][N:8]=2"]}
{"input": "CC(=O)OC(C)=O.CC1=CC(C(=O)CC(O)(C2=CC(Cl)=CC(Cl)=C2)C(F)(F)F)=CC=C1C(N)=O.CC1=CC=CC=C1.CCN(CC)CC.CN(C)C1=CC=NC=C1.Cl.O", "output": "CC1=CC(C(=O)C=C(C2=CC(Cl)=CC(Cl)=C2)C(F)(F)F)=CC=C1C(N)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([C:9](O)([C:23]([F:26])([F:25])[F:24])[CH2:10][C:11]([C:13]2[CH:21]=[CH:20][C:16]([C:17]([NH2:19])=[O:18])=[C:15]([CH3:22])[CH:14]=2)=[O:12])[CH:5]=[C:6]([Cl:8])[CH:7]=1.C1(C)C=CC=CC=1.C(OC(=O)C)(=O)C.C(N(CC)CC)C>CN(C)C1C=CN=CC=1.Cl.O>[Cl:1][C:2]1[CH:3]=[C:4]([C:9]([C:23]([F:26])([F:24])[F:25])=[CH:10][C:11]([C:13]2[CH:21]=[CH:20][C:16]([C:17]([NH2:19])=[O:18])=[C:15]([CH3:22])[CH:14]=2)=[O:12])[CH:5]=[C:6]([Cl:8])[CH:7]=1"]}
{"input": "C1=CC=C2C(=C1)CC[C@H]1O[C@@H]21.ClC(Cl)Cl", "output": "C[C@]1(C2=CC=CC=C2)CO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C@@H:1]12[O:11][C@@H:2]1CC[C:5]1[C:10]2=[CH:9][CH:8]=[CH:7][CH:6]=1.[CH:12](Cl)(Cl)Cl>>[CH3:12][C@@:1]1([C:10]2[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=2)[O:11][CH2:2]1"]}
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{"input": "C1CCCCC1.CC1=CC=C(C=O)C(C)=C1.CC1=CC=C(S(=O)(=O)O)C=C1.CCO.COC1=CC=CC=C1.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO", "output": "CC1=CC=C(C=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=CC2=CC=C(C)C=C2C)C(C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH2:2][C@@H:3]([C@H:5]([C@@H:7]([C@@H:9]([CH2:11][OH:12])[OH:10])[OH:8])[OH:6])[OH:4].[CH3:13][C:14]1[CH:21]=[C:20]([CH3:22])[CH:19]=[CH:18][C:15]=1[CH:16]=O.[C:23]1([CH3:33])[CH:28]=[CH:27][C:26](S(O)(=O)=O)=[CH:25][CH:24]=1.C1(OC)C=CC=CC=1.[CH2:42](O)[CH3:43]>C1CCCCC1>[CH3:13][C:14]1[CH:21]=[C:20]([CH3:22])[CH:19]=[CH:18][C:15]=1[CH:16]=[C:2]([OH:1])[C@@H:3]([OH:4])[C@@H:5]([OH:6])[C@H:7]([OH:8])[C@@H:9]([OH:10])[C:11](=[CH:27][C:26]1[CH:25]=[CH:24][C:23]([CH3:33])=[CH:28][C:42]=1[CH3:43])[OH:12]"]}
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{"input": "C1COCCO1.COC(=O)CCCCN1CN(C2=CC=CC=C2)C2(CCN(C(=O)OC(C)(C)C)CC2)C1=O.Cl", "output": "COC(=O)CCCCN1CN(C2=CC=CC=C2)C2(CCNCC2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:32])[CH2:4][CH2:5][CH2:6][CH2:7][N:8]1[C:12](=[O:13])[C:11]2([CH2:18][CH2:17][N:16](C(OC(C)(C)C)=O)[CH2:15][CH2:14]2)[N:10]([C:26]2[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=2)[CH2:9]1.Cl>O1CCOCC1>[O:13]=[C:12]1[C:11]2([CH2:14][CH2:15][NH:16][CH2:17][CH2:18]2)[N:10]([C:26]2[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=2)[CH2:9][N:8]1[CH2:7][CH2:6][CH2:5][CH2:4][C:3]([O:2][CH3:1])=[O:32]"]}
{"input": "C1=CC=C(CNCC2=CC=CC=C2)C=C1.CC(=O)NNC1=CC=C(N=C=S)C=C1.O=CNNC1=CC=C(NC(=S)N(CC2=CC=CC=C2)CC2=CC=CC=C2)C=C1", "output": "CC(=O)NNC1=CC=C(NC(=S)N(CC2=CC=CC=C2)CC2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH:8][CH2:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:16]([NH:19][NH:20][C:21]1[CH:26]=[CH:25][C:24]([N:27]=[C:28]=[S:29])=[CH:23][CH:22]=1)(=[O:18])[CH3:17].C(NNC1C=CC(NC(N(CC2C=CC=CC=2)CC2C=CC=CC=2)=S)=CC=1)=O>>[C:16]([NH:19][NH:20][C:21]1[CH:26]=[CH:25][C:24]([NH:27][C:28]([N:8]([CH2:1][C:2]2[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=2)[CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)=[S:29])=[CH:23][CH:22]=1)(=[O:18])[CH3:17]"]}
{"input": "CCCCBr.CCCCCC.CCOC(=O)C(CC1CCCCC1)C(=O)OCC.CCOC(C)=O.CC[O-].[Na+]", "output": "CCCCC(CC1CCCCC1)(C(=O)OCC)C(=O)OCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4](=[O:18])[CH:5]([CH2:11][CH:12]1[CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]1)[C:6]([O:8][CH2:9][CH3:10])=[O:7])[CH3:2].[O-]CC.[Na+].[CH2:23](Br)[CH2:24][CH2:25][CH3:26].C(OCC)(=O)C>CCCCCC>[CH2:23]([C:5]([CH2:11][CH:12]1[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]1)([C:4]([O:3][CH2:1][CH3:2])=[O:18])[C:6]([O:8][CH2:9][CH3:10])=[O:7])[CH2:24][CH2:25][CH3:26]"]}
{"input": "CO.C[O-].O=C(O)CCCCO/N=C(/C1=CC=CN=C1)C1=CC=CC(C(F)(F)F)=C1.[Na+]", "output": "O=C([O-])CCCCO/N=C(/C1=CC=CN=C1)C1=CC=CC(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1[CH:6]=[CH:5][CH:4]=[C:3](/[C:7](=[N:18]/[O:19][CH2:20][CH2:21][CH2:22][CH2:23][C:24]([OH:26])=[O:25])/[C:8]2[CH:13]=[CH:12][CH:11]=[C:10]([C:14]([F:17])([F:16])[F:15])[CH:9]=2)[CH:2]=1.C[O-].[Na+:29]>CO>[N:1]1[CH:6]=[CH:5][CH:4]=[C:3](/[C:7](=[N:18]/[O:19][CH2:20][CH2:21][CH2:22][CH2:23][C:24]([O-:26])=[O:25])/[C:8]2[CH:13]=[CH:12][CH:11]=[C:10]([C:14]([F:17])([F:16])[F:15])[CH:9]=2)[CH:2]=1.[Na+:29]"]}
{"input": "C1CCOC1.CCCCCC1CCC(=O)CC1.Cl.FC1=CC(F)=CC(Br)=C1.[MgH2]", "output": "CCCCCC1CCC(O)(C2=CC(F)=CC(F)=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Mg].Br[C:3]1[CH:8]=[C:7]([F:9])[CH:6]=[C:5]([F:10])[CH:4]=1.[CH2:11]([CH:16]1[CH2:21][CH2:20][C:19](=[O:22])[CH2:18][CH2:17]1)[CH2:12][CH2:13][CH2:14][CH3:15].Cl>C1COCC1>[OH:22][C:19]1([C:3]2[CH:8]=[C:7]([F:9])[CH:6]=[C:5]([F:10])[CH:4]=2)[CH2:20][CH2:21][CH:16]([CH2:11][CH2:12][CH2:13][CH2:14][CH3:15])[CH2:17][CH2:18]1"]}
{"input": "C1CCOC1.CC(C)=O.CCOCC.COC1=CC=C(CNS(=O)(=O)CC2=CC=CC=C2C)C(OC)=C1.O=C(O)C(F)(F)F.[Li]C", "output": "CC1=CC=CC=C1C(C(C)(C)O)S(N)(=O)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["COC1C=C(OC)C=CC=1C[NH:6][S:7]([CH2:10][C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=1[CH3:17])(=[O:9])=[O:8].C[Li].[CH3:26][C:27]([CH3:29])=[O:28].FC(F)(F)C(O)=O>C1COCC1.C(OCC)C>[OH:28][C:27]([CH3:29])([CH3:26])[CH:10]([C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=1[CH3:17])[S:7]([NH2:6])(=[O:8])=[O:9]"]}
{"input": "CCCCI.CCO.O=C(O)C1CC2=C(CN1)NC1=CC=CC=C21.S=C=S.[K+].[OH-]", "output": "CCCCSC(=S)N1CC2=C(CC1C(=O)O)C1=CC=CC=C1N2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]1[C:13]2[NH:12][C:11]3[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=3)[C:5]=2[CH2:4][CH:3]([C:14]([OH:16])=[O:15])[NH:2]1.[OH-].[K+].C(O)C.[CH2:22](I)[CH2:23][CH2:24][CH3:25].[C:27](=[S:29])=[S:28]>>[CH2:22]([S:29][C:27]([N:2]1[CH:3]([C:14]([OH:16])=[O:15])[CH2:4][C:5]2[C:6]3[C:11](=[CH:10][CH:9]=[CH:8][CH:7]=3)[NH:12][C:13]=2[CH2:1]1)=[S:28])[CH2:23][CH2:24][CH3:25]"]}
{"input": "CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.NCC(=O)N1CCC(OC2=CC=CC(C(F)(F)F)=C2)CC1.O.O=C(O)C1=NNC(C2=CC=CC(O)=C2)=C1.ON1N=NC2=CC=CC=C21", "output": "O=C(NCC(=O)N1CCC(OC2=CC=CC(C(F)(F)F)=C2)CC1)C1=NNC(C2=CC=CC(O)=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CCN(C(C)C)C(C)C.[OH:10][C:11]1[CH:12]=[C:13]([C:17]2[NH:21][N:20]=[C:19]([C:22]([OH:24])=O)[CH:18]=2)[CH:14]=[CH:15][CH:16]=1.C1C=CC2N(O)N=NC=2C=1.CCN=C=NCCCN(C)C.Cl.Cl.[NH2:48][CH2:49][C:50]([N:52]1[CH2:57][CH2:56][CH:55]([O:58][C:59]2[CH:64]=[CH:63][CH:62]=[C:61]([C:65]([F:68])([F:67])[F:66])[CH:60]=2)[CH2:54][CH2:53]1)=[O:51]>CN(C=O)C.O>[O:51]=[C:50]([N:52]1[CH2:53][CH2:54][CH:55]([O:58][C:59]2[CH:64]=[CH:63][CH:62]=[C:61]([C:65]([F:68])([F:66])[F:67])[CH:60]=2)[CH2:56][CH2:57]1)[CH2:49][NH:48][C:22]([C:19]1[CH:18]=[C:17]([C:13]2[CH:14]=[CH:15][CH:16]=[C:11]([OH:10])[CH:12]=2)[NH:21][N:20]=1)=[O:24]"]}
{"input": "C1CCOC1.CC(=O)O[BH-](OC(C)=O)OC(C)=O.COC(=O)[C@H](CC1=CC=C(Br)C=C1)NC(=O)C1=CC(N)=CC=C1Cl.ClCCCl.ClCCl.O=CC1=CC=CC2=CC=CC=C12.[Na+]", "output": "COC(=O)[C@H](CC1=CC=C(Br)C=C1)NC(=O)C1=CC(NCC2=CC=CC3=CC=CC=C23)=CC=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:24])[C@@H:4]([NH:13][C:14](=[O:23])[C:15]1[CH:20]=[C:19]([NH2:21])[CH:18]=[CH:17][C:16]=1[Cl:22])[CH2:5][C:6]1[CH:11]=[CH:10][C:9]([Br:12])=[CH:8][CH:7]=1.[C:25]1([CH:35]=O)[C:34]2[C:29](=[CH:30][CH:31]=[CH:32][CH:33]=2)[CH:28]=[CH:27][CH:26]=1.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+].C(Cl)Cl>ClCCCl.C1COCC1>[CH3:1][O:2][C:3](=[O:24])[C@@H:4]([NH:13][C:14](=[O:23])[C:15]1[CH:20]=[C:19]([NH:21][CH2:35][C:25]2[C:34]3[C:29](=[CH:30][CH:31]=[CH:32][CH:33]=3)[CH:28]=[CH:27][CH:26]=2)[CH:18]=[CH:17][C:16]=1[Cl:22])[CH2:5][C:6]1[CH:7]=[CH:8][C:9]([Br:12])=[CH:10][CH:11]=1"]}
{"input": "C1CCOC1.COC(=O)C1OC2=CC=CC=C2C2(CC2)C2=CC=C(OC)C(OC)=C2O1.O.[Na+].[OH-]", "output": "COC1=CC=C2C(=C1OC)OC(C(=O)O)OC1=CC=CC=C1C21CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]2[C:13]3([CH2:15][CH2:14]3)[C:12]3[CH:16]=[CH:17][CH:18]=[CH:19][C:11]=3[O:10][CH:9]([C:20]([O:22]C)=[O:21])[O:8][C:7]=2[C:24]=1[O:25][CH3:26].[OH-].[Na+]>O1CCCC1.O>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]2[C:13]3([CH2:15][CH2:14]3)[C:12]3[CH:16]=[CH:17][CH:18]=[CH:19][C:11]=3[O:10][CH:9]([C:20]([OH:22])=[O:21])[O:8][C:7]=2[C:24]=1[O:25][CH3:26]"]}
{"input": "C1CCOC1.CC(C)NC(C)C.CC(C)[N-]C(C)C.CN1C=CN=C1C=O.C[C@@H]1CN(C2=C(Cl)C(F)=CN=C2CO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)C[C@H](C)O1.[Li+].[Li]CCCC", "output": "C[C@@H]1CN(C2=C(Cl)C(F)=C(C(O)C3=NC=CN3C)N=C2CO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)C[C@H](C)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(NC(C)C)(C)C.C([Li])CCC.[Li+].CC([N-]C(C)C)C.[Si:21]([O:38][CH2:39][C:40]1[C:45]([N:46]2[CH2:51][C@H:50]([CH3:52])[O:49][C@H:48]([CH3:53])[CH2:47]2)=[C:44]([Cl:54])[C:43]([F:55])=[CH:42][N:41]=1)([C:34]([CH3:37])([CH3:36])[CH3:35])([C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1)[C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1.[CH3:56][N:57]1[CH:61]=[CH:60][N:59]=[C:58]1[CH:62]=[O:63]>C1COCC1>[Si:21]([O:38][CH2:39][C:40]1[N:41]=[C:42]([CH:62]([C:58]2[N:57]([CH3:56])[CH:61]=[CH:60][N:59]=2)[OH:63])[C:43]([F:55])=[C:44]([Cl:54])[C:45]=1[N:46]1[CH2:51][C@H:50]([CH3:52])[O:49][C@H:48]([CH3:53])[CH2:47]1)([C:34]([CH3:37])([CH3:35])[CH3:36])([C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1)[C:22]1[CH:23]=[CH:24][CH:25]=[CH:26][CH:27]=1"]}
{"input": "CC(=O)NCCN.CCOC(=O)C1=C(O)C2=NC=C(CC3=CC=C(F)C=C3)C=C2N(CCCO)C1=O", "output": "CC(=O)NCCNC(=O)C1=C(O)C2=NC=C(CC3=CC=C(F)C=C3)C=C2N(CCCO)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]2[CH:18]=[C:17]3[C:12]([C:13]([OH:29])=[C:14]([C:24](OCC)=[O:25])[C:15](=[O:23])[N:16]3[CH2:19][CH2:20][CH2:21][OH:22])=[N:11][CH:10]=2)=[CH:4][CH:3]=1.[NH2:30][CH2:31][CH2:32][NH:33][C:34](=[O:36])[CH3:35]>>[C:34]([NH:33][CH2:32][CH2:31][NH:30][C:24]([C:14]1[C:15](=[O:23])[N:16]([CH2:19][CH2:20][CH2:21][OH:22])[C:17]2[C:12]([C:13]=1[OH:29])=[N:11][CH:10]=[C:9]([CH2:8][C:5]1[CH:4]=[CH:3][C:2]([F:1])=[CH:7][CH:6]=1)[CH:18]=2)=[O:25])(=[O:36])[CH3:35]"]}
{"input": "CCCCCCCCCCCC(=O)O.ClC(Cl)Cl.O.OC1=CC=CC(O)=C1.[Ca+2].[Cl-].[Zn+2]", "output": "CCCCCCCCCCCC(=O)C1=CC=C(O)C=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1](O)(=[O:13])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH3:12].[Cl-].[Ca+2].[Cl-].[C:18]1([CH:25]=[CH:24][CH:23]=[C:21]([OH:22])[CH:20]=1)[OH:19].C(Cl)(Cl)Cl>O.[Cl-].[Zn+2].[Cl-]>[C:1]([C:23]1[CH:24]=[CH:25][C:18]([OH:19])=[CH:20][C:21]=1[OH:22])(=[O:13])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH3:12]"]}
{"input": "CCO.CCOC(=O)NC1=C(C(=O)OC)SC2=CC(OC)=CC=C12.Cl.[K+].[OH-]", "output": "CCOC(=O)NC1=C(C(=O)O)SC2=CC(OC)=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH-].[K+].[CH2:3]([O:5][C:6]([NH:8][C:9]1[C:10]2[CH:21]=[CH:20][C:19]([O:22][CH3:23])=[CH:18][C:11]=2[S:12][C:13]=1[C:14]([O:16]C)=[O:15])=[O:7])[CH3:4].Cl>C(O)C>[CH2:3]([O:5][C:6]([NH:8][C:9]1[C:10]2[CH:21]=[CH:20][C:19]([O:22][CH3:23])=[CH:18][C:11]=2[S:12][C:13]=1[C:14]([OH:16])=[O:15])=[O:7])[CH3:4]"]}
{"input": "CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(C)(C)C1=CC=C(CN)C(O)=C1.CO.Cl.ClCCCl.ClCCl.O=CC1=CC=CC=C1.[Na+]", "output": "CC(C)(C)C1=CC=C(CNCC2=CC=CC=C2)C(O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[NH2:2][CH2:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]([CH3:13])([CH3:12])[CH3:11])=[CH:6][C:5]=1[OH:14].[CH:15](=O)[C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1.C(O)(=O)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>ClCCCl.C(Cl)Cl.CO>[CH2:15]([NH:2][CH2:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]([CH3:11])([CH3:13])[CH3:12])=[CH:6][C:5]=1[OH:14])[C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1"]}
{"input": "CCCCCC1CCC(C2=CC(SCC3=CC=C(C#N)C=C3)=C(C=O)S2)CC1.CCO.[NaH]", "output": "CCCCCC1CCC(C2=CC3=C(C=C(C4=CC=C(C#N)C=C4)S3)S2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH:28]=[CH:27][C:6]([CH2:7][S:8][C:9]2[CH:13]=[C:12]([CH:14]3[CH2:19][CH2:18][CH:17]([CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])[CH2:16][CH2:15]3)[S:11][C:10]=2[CH:25]=O)=[CH:5][CH:4]=1)#[N:2].[Na]>C(O)C>[C:1]([C:3]1[CH:28]=[CH:27][C:6]([C:7]2[S:8][C:9]3[CH:13]=[C:12]([CH:14]4[CH2:19][CH2:18][CH:17]([CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])[CH2:16][CH2:15]4)[S:11][C:10]=3[CH:25]=2)=[CH:5][CH:4]=1)#[N:2]"]}
{"input": "CI.CN(C)C=O.COC1=CC=CC=C1CN=C1N=CC(C)(C)CS1.O.S=C=S.[H-].[Na+]", "output": "COC1=CC=CC=C1CN=C1SCC(C)(C)CN1C(=S)SC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:18]=[CH:17][CH:16]=[CH:15][C:4]=1[CH2:5][N:6]=[C:7]1[N:12]=[CH:11][C:10]([CH3:14])([CH3:13])[CH2:9][S:8]1.[C:19](=[S:21])=[S:20].[H-].[Na+].[CH3:24]I>O.CN(C)C=O>[CH3:1][O:2][C:3]1[CH:18]=[CH:17][CH:16]=[CH:15][C:4]=1[CH2:5][N:6]=[C:7]1[N:12]([C:19]([S:21][CH3:24])=[S:20])[CH2:11][C:10]([CH3:14])([CH3:13])[CH2:9][S:8]1"]}
{"input": "C1CCOC1.CC(C)(C)C1=CC(=NC2=CC(C(=O)O)=CC=C2O)C=C(C(C)(C)C)C1=O.CCO.[H][H]", "output": "CC(C)(C)C1=CC(NC2=CC(C(=O)O)=CC=C2O)=CC(C(C)(C)C)=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[C:6](=[O:26])[C:7]([C:22]([CH3:25])([CH3:24])[CH3:23])=[CH:8][C:9](=[N:11][C:12]2[CH:13]=[C:14]([CH:18]=[CH:19][C:20]=2[OH:21])[C:15]([OH:17])=[O:16])[CH:10]=1)([CH3:4])([CH3:3])[CH3:2].C(O)C.[H][H]>O1CCCC1>[C:1]([C:5]1[CH:10]=[C:9]([CH:8]=[C:7]([C:22]([CH3:25])([CH3:24])[CH3:23])[C:6]=1[OH:26])[NH:11][C:12]1[CH:13]=[C:14]([CH:18]=[CH:19][C:20]=1[OH:21])[C:15]([OH:17])=[O:16])([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "C1CCOC1.CC1=CC=CC=C1.CCOC(C)=O.COC(=O)C1=CC(OC2=CN=CC(C#N)=C2)=CC(C)=N1.C[Si](C)(C)[N-][Si](C)(C)C.Cl.NC1=CC=C(F)C=N1.[K+]", "output": "CC1=CC(OC2=CN=CC(C#N)=C2)=CC(C(=O)NC2=CC=C(F)C=N2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([F:8])=[CH:4][N:3]=1.C[Si]([N-][Si](C)(C)C)(C)C.[K+].C1(C)C=CC=CC=1.[C:26]([C:28]1[CH:29]=[C:30]([O:34][C:35]2[CH:40]=[C:39]([CH3:41])[N:38]=[C:37]([C:42](OC)=[O:43])[CH:36]=2)[CH:31]=[N:32][CH:33]=1)#[N:27].Cl>C1COCC1.CCOC(C)=O>[C:26]([C:28]1[CH:29]=[C:30]([O:34][C:35]2[CH:40]=[C:39]([CH3:41])[N:38]=[C:37]([C:42]([NH:1][C:2]3[CH:7]=[CH:6][C:5]([F:8])=[CH:4][N:3]=3)=[O:43])[CH:36]=2)[CH:31]=[N:32][CH:33]=1)#[N:27]"]}
{"input": "CC(C)(C)OC(=O)N1CCN2C(=NC3=CN=C4C=CC=CC4=C32)C1.ClC(Cl)Cl.O=C(OO)C1=CC=CC(Cl)=C1.O=C([O-])[O-].[Na+]", "output": "CC(C)(C)OC(=O)N1CCN2C(=NC3=C[N+]([O-])=C4C=CC=CC4=C32)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1C=C(Cl)C=C(C(OO)=[O:9])C=1.[CH:12]1[CH:21]=[CH:20][CH:19]=[C:18]2[C:13]=1[C:14]1[N:24]3[CH2:25][CH2:26][N:27]([C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])[CH2:28][C:23]3=[N:22][C:15]=1[CH:16]=[N:17]2.C(=O)([O-])[O-].[Na+].[Na+]>C(Cl)(Cl)Cl>[O-:9][N+:17]1[C:18]2[C:13](=[CH:12][CH:21]=[CH:20][CH:19]=2)[C:14]2[N:24]3[CH2:25][CH2:26][N:27]([C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])[CH2:28][C:23]3=[N:22][C:15]=2[CH:16]=1"]}
{"input": "C#CC1=CC=C(S(=O)(=O)OC2=CC=C(C)C=C2)C=C1.C1CCOC1.CCN(CC)CC.CCOC(=O)C1=CC(I)=CC=C1O.Cl[Pd](Cl)([PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.I.[Cu]I", "output": "CCOC(=O)C1=CC(C#CC2=CC=C(S(=O)(=O)OC3=CC=C(C)C=C3)C=C2)=CC=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:12]=[CH:11][C:10](I)=[CH:9][C:3]=1[C:4]([O:6][CH2:7][CH3:8])=[O:5].[C:14]([C:16]1[CH:21]=[CH:20][C:19]([S:22]([O:25][C:26]2[CH:31]=[CH:30][C:29]([CH3:32])=[CH:28][CH:27]=2)(=[O:24])=[O:23])=[CH:18][CH:17]=1)#[CH:15].C(N(CC)CC)C.I.C(N(CC)CC)C>O1CCCC1.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.[Cu]I>[OH:1][C:2]1[CH:12]=[CH:11][C:10]([C:15]#[C:14][C:16]2[CH:17]=[CH:18][C:19]([S:22]([O:25][C:26]3[CH:31]=[CH:30][C:29]([CH3:32])=[CH:28][CH:27]=3)(=[O:23])=[O:24])=[CH:20][CH:21]=2)=[CH:9][C:3]=1[C:4]([O:6][CH2:7][CH3:8])=[O:5]"]}
{"input": "CC(C)OC1=CC=C(S(C)(=O)=O)C=C1C(=O)O.FC1CNCC2=CC=CC=C21", "output": "CC(C)OC1=CC=C(S(C)(=O)=O)C=C1C(=O)N1CC2=CC=CC=C2C(F)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][CH:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[CH2:5][NH:4][CH2:3]1.[CH:12]([O:15][C:16]1[CH:24]=[CH:23][C:22]([S:25]([CH3:28])(=[O:27])=[O:26])=[CH:21][C:17]=1[C:18](O)=[O:19])([CH3:14])[CH3:13]>>[F:1][CH:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[CH2:5][N:4]([C:18]([C:17]2[CH:21]=[C:22]([S:25]([CH3:28])(=[O:27])=[O:26])[CH:23]=[CH:24][C:16]=2[O:15][CH:12]([CH3:14])[CH3:13])=[O:19])[CH2:3]1"]}
{"input": "CC1=CC=C(S(=O)(=O)C(NC(=O)OC(C)(C)C)C2=CC=C(F)C=C2)C=C1.CCN(CC)CC.CC[N+]1=CSC(CCO)=C1C.ClCCl.O=CC1=CC=C(F)C(F)=C1.[Br-].[Cl-].[NH4+]", "output": "CC(C)(C)OC(=O)NC(C(=O)C1=CC=C(F)C(F)=C1)C1=CC=C(F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]([NH:19][C:20](=[O:26])[O:21][C:22]([CH3:25])([CH3:24])[CH3:23])S(C2C=CC(C)=CC=2)(=O)=O)=[CH:4][CH:3]=1.C(N(CC)CC)C.[F:34][C:35]1[CH:36]=[C:37]([CH:40]=[CH:41][C:42]=1[F:43])[CH:38]=[O:39].[Cl-].[NH4+]>[Br-].C([N+]1C(C)=C(CCO)SC=1)C.C(Cl)Cl>[F:34][C:35]1[CH:36]=[C:37]([C:38](=[O:39])[CH:8]([NH:19][C:20](=[O:26])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[C:5]2[CH:4]=[CH:3][C:2]([F:1])=[CH:7][CH:6]=2)[CH:40]=[CH:41][C:42]=1[F:43]"]}
{"input": "C1=CC=CC=C1.CC(O)CC[C@H]1[C@@H](C)CCCC1(C)C.O", "output": "C/C=C/C(=O)C1C(C)CCCC1(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:14])[CH2:7][CH2:6][CH2:5][C@H:4]([CH3:8])[C@@H:3]1[CH2:9][CH2:10][CH:11](O)[CH3:12].[OH2:15]>C1C=CC=CC=1>[C:9]([CH:3]1[CH:4]([CH3:8])[CH2:5][CH2:6][CH2:7][C:2]1([CH3:14])[CH3:1])(=[O:15])/[CH:10]=[CH:11]/[CH3:12]"]}
{"input": "CC(C)[C@H](N)C(=O)O.CCN(CC)CC.ClCCl.O=C(ON1C(=O)CCC1=O)C1=CC=CN=C1.O=C1CCC(N2C(=O)C3=CC=CC=C3C2=O)C(=O)N1CCO", "output": "CC(C)[C@H](NC(=O)C1=CC=CN=C1)C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C@@H:2]([CH:6]([CH3:8])[CH3:7])[C:3]([OH:5])=[O:4].[OH:9][CH2:10][CH2:11][N:12]1[C:17](=[O:18])[CH2:16][CH2:15][CH:14]([N:19]2[C:27](=[O:28])[C:26]3[C:21](=[CH:22][CH:23]=[CH:24][CH:25]=3)[C:20]2=[O:29])[C:13]1=[O:30].[C:31](ON1C(=O)CCC1=O)(=[O:38])[C:32]1[CH:37]=[CH:36][CH:35]=[N:34][CH:33]=1.C(N(CC)CC)C>C(Cl)Cl>[C:31]([NH:1][C@@H:2]([CH:6]([CH3:8])[CH3:7])[C:3]([OH:5])=[O:4])(=[O:38])[C:32]1[CH:37]=[CH:36][CH:35]=[N:34][CH:33]=1.[OH:9][CH2:10][CH2:11][N:12]1[C:17](=[O:18])[CH2:16][CH2:15][CH:14]([N:19]2[C:20](=[O:29])[C:21]3[C:26](=[CH:25][CH:24]=[CH:23][CH:22]=3)[C:27]2=[O:28])[C:13]1=[O:30]"]}
{"input": "C#CCBr.C1CCOC1.CC1=CC=CC=C1.ClCCl.O=C1NC(C2=CC=CC=C2)=NC2=C1CCC2.[H-].[Na+]", "output": "C#CCN1C(C2=CC=CC=C2)=NC2=C(CCC2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]2[NH:12][C:11](=[O:13])[C:10]3[CH2:14][CH2:15][CH2:16][C:9]=3[N:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[H-].[Na+].[CH2:19](Br)[C:20]#[CH:21]>O1CCCC1.C1(C)C=CC=CC=1.C(Cl)Cl>[C:1]1([C:7]2[N:12]([CH2:21][C:20]#[CH:19])[C:11](=[O:13])[C:10]3[CH2:14][CH2:15][CH2:16][C:9]=3[N:8]=2)[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1"]}
{"input": "CC1=CC=C(S(=O)(=O)O)C=C1.CCC(C)(O)C1=NC2=C(N3CCOCC3)N=C(Cl)N=C2N1C1CCCCO1.CO", "output": "CCC(C)(O)C1=NC2=C(N3CCOCC3)N=C(Cl)N=C2N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[N:10]=[C:9]2[C:5]([N:6]=[C:7]([C:17]([OH:21])([CH2:19][CH3:20])[CH3:18])[N:8]2C2CCCCO2)=[C:4]([N:22]2[CH2:27][CH2:26][O:25][CH2:24][CH2:23]2)[N:3]=1.C1(C)C=CC(S(O)(=O)=O)=CC=1>CO>[Cl:1][C:2]1[N:10]=[C:9]2[C:5]([N:6]=[C:7]([C:17]([OH:21])([CH2:19][CH3:20])[CH3:18])[NH:8]2)=[C:4]([N:22]2[CH2:27][CH2:26][O:25][CH2:24][CH2:23]2)[N:3]=1"]}
{"input": "C1=CC=NC=C1.CN(C)CC1=CC=C(CSCCN)O1.CSC1=NC=C(C)C(=O)N1", "output": "CC1=CN=C(NCCSCC2=CC=C(CN(C)C)O2)NC1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CS[C:3]1[NH:8][C:7](=[O:9])[C:6]([CH3:10])=[CH:5][N:4]=1.[CH3:11][N:12]([CH2:14][C:15]1[O:19][C:18]([CH2:20][S:21][CH2:22][CH2:23][NH2:24])=[CH:17][CH:16]=1)[CH3:13]>N1C=CC=CC=1>[CH3:13][N:12]([CH2:14][C:15]1[O:19][C:18]([CH2:20][S:21][CH2:22][CH2:23][NH:24][C:3]2[NH:8][C:7](=[O:9])[C:6]([CH3:10])=[CH:5][N:4]=2)=[CH:17][CH:16]=1)[CH3:11]"]}
{"input": "C1COCCN1.CN1CC(CCCl)C2=NC3=CC=CC=C3N2C1=O", "output": "CN1CC(CCN2CCOCC2)C2=NC3=CC=CC=C3N2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[CH2:2][CH2:3][CH:4]1[C:9]2=[N:10][C:11]3[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=3[N:8]2[C:7](=[O:17])[N:6]([CH3:18])[CH2:5]1.[NH:19]1[CH2:24][CH2:23][O:22][CH2:21][CH2:20]1>>[CH3:18][N:6]1[CH2:5][CH:4]([CH2:3][CH2:2][N:19]2[CH2:24][CH2:23][O:22][CH2:21][CH2:20]2)[C:9]2=[N:10][C:11]3[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=3[N:8]2[C:7]1=[O:17]"]}
{"input": "CN.CN(C)C=O.CSC1=NC=C2C=C(C3=C(Cl)C=CC=C3Cl)C(=O)N(C)C2=N1", "output": "CNC1=NC=C2C=C(C3=C(Cl)C=CC=C3Cl)C(=O)N(C)C2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Cl:8])[C:3]=1[C:9]1[C:20](=[O:21])[N:19]([CH3:22])[C:12]2[N:13]=[C:14](SC)[N:15]=[CH:16][C:11]=2[CH:10]=1.[CH3:23][NH2:24]>CN(C)C=O>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Cl:8])[C:3]=1[C:9]1[C:20](=[O:21])[N:19]([CH3:22])[C:12]2[N:13]=[C:14]([NH:24][CH3:23])[N:15]=[CH:16][C:11]=2[CH:10]=1"]}
{"input": "CN(C)CCCN.O=S(=O)(Cl)CCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "output": "CN(C)CCCNS(=O)(=O)CCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH2:14][C:15]([CH2:18][CH2:19][S:20](Cl)(=[O:22])=[O:21])([F:17])[F:16])([C:4]([C:7]([C:10]([F:13])([F:12])[F:11])([F:9])[F:8])([F:6])[F:5])([F:3])[F:2].[CH3:24][N:25]([CH2:27][CH2:28][CH2:29][NH2:30])[CH3:26]>>[C:1]([CH2:14][C:15]([CH2:18][CH2:19][S:20]([NH:30][CH2:29][CH2:28][CH2:27][N:25]([CH3:26])[CH3:24])(=[O:22])=[O:21])([F:17])[F:16])([C:4]([C:7]([C:10]([F:13])([F:12])[F:11])([F:9])[F:8])([F:6])[F:5])([F:3])[F:2]"]}
{"input": "CC(C)COC(=O)OCI.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S/C=C\\C3=C(CO)N=CS3)[C@H](C)[C@H]12.[Na+]", "output": "CC(C)COC(=O)OCOC(=O)C1=C(S/C=C\\C2=C(CO)N=CS2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C@@H:2]([C@H:4]1[C:24](=[O:25])[N:6]2[C:7]([C:21]([O-:23])=[O:22])=[C:8]([S:11]/[CH:12]=[CH:13]\\[C:14]3[S:18][CH:17]=[N:16][C:15]=3[CH2:19][OH:20])[C@H:9]([CH3:10])[C@H:5]12)[CH3:3].[Na+].[CH2:27]([O:31][C:32]([O:34][CH2:35]I)=[O:33])[CH:28]([CH3:30])[CH3:29]>>[OH:1][C@@H:2]([C@H:4]1[C:24](=[O:25])[N:6]2[C:7]([C:21]([O:23][CH2:35][O:34][C:32]([O:31][CH2:27][CH:28]([CH3:30])[CH3:29])=[O:33])=[O:22])=[C:8]([S:11]/[CH:12]=[CH:13]\\[C:14]3[S:18][CH:17]=[N:16][C:15]=3[CH2:19][OH:20])[C@H:9]([CH3:10])[C@H:5]12)[CH3:3]"]}
{"input": "C=CC(=O)Cl.NC1=NC=CN2C(C3CCCCCN3)=NC(C3=CC=C(C(=O)NC4=CC=CC=N4)C=C3)=C12", "output": "C=CC(=O)N1CCCCCC1C1=NC(C2=CC=C(C(=O)NC3=CC=CC=N3)C=C2)=C2C(N)=NC=CN12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:3]2[N:4]([C:8]([CH:26]3[CH2:32][CH2:31][CH2:30][CH2:29][CH2:28][NH:27]3)=[N:9][C:10]=2[C:11]2[CH:25]=[CH:24][C:14]([C:15]([NH:17][C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][N:19]=3)=[O:16])=[CH:13][CH:12]=2)[CH:5]=[CH:6][N:7]=1.[C:33](Cl)(=[O:36])[CH:34]=[CH2:35]>>[C:33]([N:27]1[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH:26]1[C:8]1[N:4]2[CH:5]=[CH:6][N:7]=[C:2]([NH2:1])[C:3]2=[C:10]([C:11]2[CH:25]=[CH:24][C:14]([C:15]([NH:17][C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][N:19]=3)=[O:16])=[CH:13][CH:12]=2)[N:9]=1)(=[O:36])[CH:34]=[CH2:35]"]}
{"input": "CC(C)(C)CC(=O)Cl.CC(OC1=CC=C(N)C=C1)C(F)(F)F.CCOC(=O)C1(CCOC)CCNCC1", "output": "CC(OC1=CC=C(N2CCC3(CCN(C(=O)CC(C)(C)C)CC3)C2=O)C=C1)C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O[C:4]([C:6]1([CH2:12][CH2:13]OC)[CH2:11][CH2:10][NH:9][CH2:8][CH2:7]1)=[O:5])C.[C:16]([CH2:20][C:21](Cl)=[O:22])([CH3:19])([CH3:18])[CH3:17].[F:24][C:25]([F:37])([F:36])[CH:26]([CH3:35])[O:27][C:28]1[CH:33]=[CH:32][C:31]([NH2:34])=[CH:30][CH:29]=1>>[CH3:17][C:16]([CH3:19])([CH3:18])[CH2:20][C:21]([N:9]1[CH2:8][CH2:7][C:6]2([C:4](=[O:5])[N:34]([C:31]3[CH:32]=[CH:33][C:28]([O:27][CH:26]([CH3:35])[C:25]([F:24])([F:36])[F:37])=[CH:29][CH:30]=3)[CH2:13][CH2:12]2)[CH2:11][CH2:10]1)=[O:22]"]}
{"input": "C1COCCO1.CCSC(=O)N(CC(C)C)CC(C)C.COC1=CC=CC=C1CNC1=CC=C2C=C(Br)C=CC2=N1.NC1=NC=CC=N1.O.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.[NaH].[Pd]", "output": "COC1=CC=CC=C1CNC1=CC=C2C=C(NC3=NC=CC=N3)C=CC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]=[C:7]([NH:12][CH2:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=1[O:20][CH3:21])[CH:6]=[CH:5]2.[NH2:22][C:23]1[N:28]=[CH:27][CH:26]=[CH:25][N:24]=1.[Na].CCSC(N(CC(C)C)CC(C)C)=O>C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd].O.O1CCOCC1>[CH3:21][O:20][C:15]1[CH:16]=[CH:17][CH:18]=[CH:19][C:14]=1[CH2:13][NH:12][C:7]1[CH:6]=[CH:5][C:4]2[C:9](=[CH:10][CH:11]=[C:2]([NH:22][C:23]3[N:28]=[CH:27][CH:26]=[CH:25][N:24]=3)[CH:3]=2)[N:8]=1"]}
{"input": "CC(=O)SCC[C@]1(C(=O)N2CCC3=NC=C(C(F)(F)F)C=C3C2)C=C[C@@H](NC(=O)OC(C)(C)C)C1.CO.[Na+].[OH-]", "output": "CC(C)(C)OC(=O)N[C@@H]1C=C[C@](CCS)(C(=O)N2CCC3=NC=C(C(F)(F)F)C=C3C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(=O)([S:3][CH2:4][CH2:5][C@@:6]1([C:19]([N:21]2[CH2:30][CH2:29][C:28]3[N:27]=[CH:26][C:25]([C:31]([F:34])([F:33])[F:32])=[CH:24][C:23]=3[CH2:22]2)=[O:20])[CH2:10][C@H:9]([NH:11][C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])[CH:8]=[CH:7]1)C.[OH-].[Na+]>CO>[SH:3][CH2:4][CH2:5][C@@:6]1([C:19]([N:21]2[CH2:30][CH2:29][C:28]3[N:27]=[CH:26][C:25]([C:31]([F:34])([F:33])[F:32])=[CH:24][C:23]=3[CH2:22]2)=[O:20])[CH2:10][C@H:9]([NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH:8]=[CH:7]1"]}
{"input": "CC(C)(C)OC(=O)C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.COC(=O)C1=CC=C(C=O)N=C1.O", "output": "COC(=O)C1=CC=C(/C=C/C(=O)OC(C)(C)C)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([C:3]1[CH:12]=[CH:11][C:6]([C:7]([O:9][CH3:10])=[O:8])=[CH:5][N:4]=1)=O.C1(P(=[CH:32][C:33]([O:35][C:36]([CH3:39])([CH3:38])[CH3:37])=[O:34])(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>O>[C:36]([O:35][C:33](=[O:34])/[CH:32]=[CH:1]/[C:3]1[CH:12]=[CH:11][C:6]([C:7]([O:9][CH3:10])=[O:8])=[CH:5][N:4]=1)([CH3:39])([CH3:38])[CH3:37]"]}
{"input": "CC1CCN(C(=O)C(CC2=CC3=C(N)N=CC=C3S2)NS(=O)(=O)C2=CC=C(OC3CCOCC3)C=C2)CC1.CCCCCCCCS(=O)(=O)Cl", "output": "CCCCCCCCS(=O)(=O)NC(CC1=CC2=C(N)N=CC=C2S1)C(=O)N1CCC(C)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([S:9](Cl)(=[O:11])=[O:10])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8].[NH2:13][C:14]1[C:19]2[CH:20]=[C:21]([CH2:23][CH:24]([NH:34]S(C3C=CC(OC4CCOCC4)=CC=3)(=O)=O)[C:25]([N:27]3[CH2:32][CH2:31][CH:30]([CH3:33])[CH2:29][CH2:28]3)=[O:26])[S:22][C:18]=2[CH:17]=[CH:16][N:15]=1>>[NH2:13][C:14]1[C:19]2[CH:20]=[C:21]([CH2:23][CH:24]([NH:34][S:9]([CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8])(=[O:11])=[O:10])[C:25]([N:27]3[CH2:28][CH2:29][CH:30]([CH3:33])[CH2:31][CH2:32]3)=[O:26])[S:22][C:18]=2[CH:17]=[CH:16][N:15]=1"]}
{"input": "C1CCOC1.CC(C)[N-]C(C)C.CCC1=CC=CC=C1.CCCCCCC.CCOC(=O)CC1=NC=C(Br)C=N1.CI.O.[Li+]", "output": "CCOC(=O)C(C)C1=NC=C(Br)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[N:4][C:5]([CH2:8][C:9]([O:11][CH2:12][CH3:13])=[O:10])=[N:6][CH:7]=1.[Li+].[CH3:15]C([N-]C(C)C)C.IC.O>C1COCC1.C1COCC1.CCCCCCC.C(C1C=CC=CC=1)C>[Br:1][C:2]1[CH:7]=[N:6][C:5]([CH:8]([CH3:15])[C:9]([O:11][CH2:12][CH3:13])=[O:10])=[N:4][CH:3]=1"]}
{"input": "BrCC1=CSC=C1.CCOC(=O)N1CCC(C2=CNC3=CC=C(OC)C=C23)CC1", "output": "CCOC(=O)N1CCC(C2=CN(CC3=CSC=C3)C3=CC=C(OC)C=C23)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]([N:6]1[CH2:11][CH2:10][CH:9]([C:12]2[C:20]3[C:15](=[CH:16][CH:17]=[C:18]([O:21][CH3:22])[CH:19]=3)[NH:14][CH:13]=2)[CH2:8][CH2:7]1)=[O:5])[CH3:2].Br[CH2:24][C:25]1[CH:29]=[CH:28][S:27][CH:26]=1>>[CH2:1]([O:3][C:4]([N:6]1[CH2:11][CH2:10][CH:9]([C:12]2[C:20]3[C:15](=[CH:16][CH:17]=[C:18]([O:21][CH3:22])[CH:19]=3)[N:14]([CH2:24][C:25]3[CH:29]=[CH:28][S:27][CH:26]=3)[CH:13]=2)[CH2:8][CH2:7]1)=[O:5])[CH3:2]"]}
{"input": "CCOC(=S)[S-].Cl.NC1=CN=C2C=CC=CC2=C1.O.O=N[O-].[K+].[Na+]", "output": "SC1=CN=C2C=CC=CC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["N[C:2]1[CH:3]=[N:4][C:5]2[C:10]([CH:11]=1)=[CH:9][CH:8]=[CH:7][CH:6]=2.N([O-])=O.[Na+].O(CC)C([S-])=[S:18].[K+]>Cl.O>[SH:18][C:2]1[CH:3]=[N:4][C:5]2[C:10]([CH:11]=1)=[CH:9][CH:8]=[CH:7][CH:6]=2", "N[C:2]1[CH:3]=[N:4][C:5]2[C:10]([CH:11]=1)=[CH:9][CH:8]=[CH:7][CH:6]=2.Cl.N([O-])=O.[Na+].O(CC)C([S-])=[S:19].[K+]>O>[SH:19][C:2]1[CH:3]=[N:4][C:5]2[C:10]([CH:11]=1)=[CH:9][CH:8]=[CH:7][CH:6]=2"]}
{"input": "CC1([PH3+])C=CC=CC1.O.O=C([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]", "output": "C[PH3+].PC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(=O)([O-])[O-].C[C:6]1([PH3+:12])[CH:11]=[CH:10][CH:9]=[CH:8][CH2:7]1.C[C:14]1([PH3+:20])C=CC=CC1.[Cl:21]([O-:25])(=[O:24])(=[O:23])=[O:22]>O>[C:6]1([PH2:12])[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1.[Cl:21]([O-:25])(=[O:24])(=[O:23])=[O:22].[CH3:14][PH3+:20]"]}
{"input": "CO.COC(=O)CC(C(C)=O)C(=O)OC.C[O-].NC(N)=S.[Na+]", "output": "CC1=C(CC(=O)O)C(=O)NC(=S)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]([NH2:4])=[S:3].[C:5]([CH:8]([CH2:13][C:14]([O:16]C)=[O:15])[C:9](OC)=[O:10])(=O)[CH3:6].C[O-].[Na+]>CO>[CH3:6][C:5]1[NH:4][C:2](=[S:3])[NH:1][C:9](=[O:10])[C:8]=1[CH2:13][C:14]([OH:16])=[O:15]"]}
{"input": "C1CCOC1.CC(C)(C)NC1=NC2=C(Br)C=CC=C2N=C1C=O.C[Mg]Br.O", "output": "CC(O)C1=NC2=CC=CC(Br)=C2N=C1NC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][Mg]Br.[Br:4][C:5]1[CH:14]=[CH:13][CH:12]=[C:11]2[C:6]=1[N:7]=[C:8]([NH:17][C:18]([CH3:21])([CH3:20])[CH3:19])[C:9]([CH:15]=[O:16])=[N:10]2.O>C1COCC1>[Br:4][C:5]1[CH:14]=[CH:13][CH:12]=[C:11]2[C:6]=1[N:7]=[C:8]([NH:17][C:18]([CH3:21])([CH3:20])[CH3:19])[C:9]([CH:15]([OH:16])[CH3:1])=[N:10]2"]}
{"input": "CC(=O)NC1=CC=C(B(O)O)C=C1.CC(C1=C(C2=CC=CC(F)=C2)C(=O)C2=CC=CC=C2O1)N1N=C(I)C2=C(N)N=CN=C21.CCO.CN(C)C=O.ClCCl.O.O=C([O-])[O-].[Na+]", "output": "CC(=O)NC1=CC=C(C2=NN(C(C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC=CC=C4O3)C3=NC=NC(N)=C23)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:7]=[CH:6][N:5]=[C:4]2[N:8]([CH:12]([C:14]3[O:15][C:16]4[C:21]([C:22](=[O:31])[C:23]=3[C:24]3[CH:29]=[CH:28][CH:27]=[C:26]([F:30])[CH:25]=3)=[CH:20][CH:19]=[CH:18][CH:17]=4)[CH3:13])[N:9]=[C:10](I)[C:3]=12.[C:32]([NH:35][C:36]1[CH:41]=[CH:40][C:39](B(O)O)=[CH:38][CH:37]=1)(=[O:34])[CH3:33].C(=O)([O-])[O-].[Na+].[Na+].ClCCl>CN(C=O)C.C(O)C.O>[NH2:1][C:2]1[N:7]=[CH:6][N:5]=[C:4]2[N:8]([CH:12]([C:14]3[O:15][C:16]4[C:21]([C:22](=[O:31])[C:23]=3[C:24]3[CH:29]=[CH:28][CH:27]=[C:26]([F:30])[CH:25]=3)=[CH:20][CH:19]=[CH:18][CH:17]=4)[CH3:13])[N:9]=[C:10]([C:39]3[CH:40]=[CH:41][C:36]([NH:35][C:32](=[O:34])[CH3:33])=[CH:37][CH:38]=3)[C:3]=12"]}
{"input": "Br.COC1=CC([N+](=O)[O-])=C2N=CC=CC2=C1.[Na+].[OH-]", "output": "O=[N+]([O-])C1=CC(O)=CC2=CC=CN=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3]1[CH:4]=[C:5]2[C:10](=[C:11]([N+:13]([O-:15])=[O:14])[CH:12]=1)[N:9]=[CH:8][CH:7]=[CH:6]2.[OH-].[Na+]>Br>[OH:2][C:3]1[CH:4]=[C:5]2[C:10](=[C:11]([N+:13]([O-:15])=[O:14])[CH:12]=1)[N:9]=[CH:8][CH:7]=[CH:6]2"]}
{"input": "COC1=CC=CC=C1CCC(=O)O.NC1=CC=CC=C1C1=CC2=CC=CC=C2N1", "output": "COC1=CC=CC=C1CCC(=O)NC1=CC=CC=C1C1=CC2=CC=CC=C2N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[NH:9][C:10]2[C:15]([CH:16]=1)=[CH:14][CH:13]=[CH:12][CH:11]=2.[CH3:17][O:18][C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=1[CH2:25][CH2:26][C:27](O)=[O:28]>>[NH:9]1[C:10]2[C:15](=[CH:14][CH:13]=[CH:12][CH:11]=2)[CH:16]=[C:8]1[C:3]1[CH:4]=[CH:5][CH:6]=[CH:7][C:2]=1[NH:1][C:27](=[O:28])[CH2:26][CH2:25][C:20]1[CH:21]=[CH:22][CH:23]=[CH:24][C:19]=1[O:18][CH3:17]"]}
{"input": "C1CCOC1.CO.COC(=O)C1(C2=CC=CC=C2)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)CC1.Cl.[BH4-].[Li+]", "output": "O=C(OC1C2CC3CC(C2)CC1C3)N1CCC(CO)(C2=CC=CC=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]2([C:26](OC)=[O:27])[CH2:12][CH2:11][N:10]([C:13]([O:15][CH:16]3[CH:23]4[CH2:24][CH:19]5[CH2:20][CH:21]([CH2:25][CH:17]3[CH2:18]5)[CH2:22]4)=[O:14])[CH2:9][CH2:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.CO.[Li+].[BH4-]>C1COCC1.Cl>[OH:27][CH2:26][C:7]1([C:1]2[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=2)[CH2:12][CH2:11][N:10]([C:13]([O:15][CH:16]2[CH:23]3[CH2:24][CH:19]4[CH2:20][CH:21]([CH2:25][CH:17]2[CH2:18]4)[CH2:22]3)=[O:14])[CH2:9][CH2:8]1"]}
{"input": "CC(C)=O.C[Si](C)(C)NC(=O)C(F)(F)F.Cl.ClCCl.O.O=C(CC1=CC=CC=C1)N[C@@H]1C(=O)N2C(C(=O)OC(C3=CC=CC=C3)C3=CC=CC=C3)=C(CCl)CS[C@H]12.O=C(O)C1=CN(C2CC2)C2=C(Cl)C(N3C[C@@H]4CCCN[C@@H]4C3)=C(F)C=C2C1=O.[I-].[Na+]", "output": "O=C(CC1=CC=CC=C1)N[C@@H]1C(=O)N2C(C(=O)OC(C3=CC=CC=C3)C3=CC=CC=C3)=C(CN3CCC[C@H]4CN(C5=C(F)C=C6C(=O)C(C(=O)O)=CN(C7CC7)C6=C5Cl)C[C@H]43)CS[C@H]12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:3]([N:20]2[CH2:28][C@@H:27]3[C@@H:22]([CH2:23][CH2:24][CH2:25][NH:26]3)[CH2:21]2)=[C:4]([F:19])[CH:5]=[C:6]2[C:11]=1[N:10]([CH:12]1[CH2:14][CH2:13]1)[CH:9]=[C:8]([C:15]([OH:17])=[O:16])[C:7]2=[O:18].C[Si](NC(=O)C(F)(F)F)(C)C.Cl[CH2:41][C:42]1[CH2:49][S:48][C@H:47]2[N:44]([C:45](=[O:60])[C@H:46]2[NH:50][C:51](=[O:59])[CH2:52][C:53]2[CH:58]=[CH:57][CH:56]=[CH:55][CH:54]=2)[C:43]=1[C:61]([O:63][CH:64]([C:71]1[CH:76]=[CH:75][CH:74]=[CH:73][CH:72]=1)[C:65]1[CH:70]=[CH:69][CH:68]=[CH:67][CH:66]=1)=[O:62].[Na+].[I-].Cl>ClCCl.CC(C)=O.O>[CH:64]([O:63][C:61]([C:43]1[N:44]2[C@H:47]([S:48][CH2:49][C:42]=1[CH2:41][N:26]1[CH2:25][CH2:24][CH2:23][C@@H:22]3[C@H:27]1[CH2:28][N:20]([C:3]1[C:2]([Cl:1])=[C:11]4[C:6]([C:7](=[O:18])[C:8]([C:15]([OH:17])=[O:16])=[CH:9][N:10]4[CH:12]4[CH2:14][CH2:13]4)=[CH:5][C:4]=1[F:19])[CH2:21]3)[C@H:46]([NH:50][C:51](=[O:59])[CH2:52][C:53]1[CH:54]=[CH:55][CH:56]=[CH:57][CH:58]=1)[C:45]2=[O:60])=[O:62])([C:71]1[CH:72]=[CH:73][CH:74]=[CH:75][CH:76]=1)[C:65]1[CH:70]=[CH:69][CH:68]=[CH:67][CH:66]=1"]}
{"input": "OC1=CC(N2CCCCC2)=C2C=CC=CC2=C1Cl.[Na+].[Ni].[OH-]", "output": "OC1=CC(N2CCCCC2)=C2C=CC=CC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]([N:12]2[CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]2)=[CH:4][C:3]=1[OH:18]>[OH-].[Na+].[Ni]>[N:12]1([C:5]2[C:6]3[C:11](=[CH:10][CH:9]=[CH:8][CH:7]=3)[CH:2]=[C:3]([OH:18])[CH:4]=2)[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]1"]}
{"input": "ClB(Cl)Cl.ClC1=CC=C(COC[C@H]2S[C@@H](N3C=CC4=C(Cl)N=CN=C43)[C@@H](OCC3=CC=C(Cl)C=C3Cl)[C@@H]2OCC2=CC=C(Cl)C=C2Cl)C(Cl)=C1.ClCCl", "output": "OC[C@H]1S[C@@H](N2C=CC3=C(Cl)N=CN=C32)[C@@H](O)[C@@H]1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:3]2[CH:10]=[CH:9][N:8]([C@@H:11]3[S:35][C@H:34]([CH2:36][O:37]CC4C=CC(Cl)=CC=4Cl)[C@@H:23]([O:24]CC4C=CC(Cl)=CC=4Cl)[C@@H:12]3[O:13]CC3C=CC(Cl)=CC=3Cl)[C:4]=2[N:5]=[CH:6][N:7]=1.B(Cl)(Cl)Cl>ClCCl>[Cl:1][C:2]1[C:3]2[CH:10]=[CH:9][N:8]([C@@H:11]3[S:35][C@H:34]([CH2:36][OH:37])[C@@H:23]([OH:24])[C@@H:12]3[OH:13])[C:4]=2[N:5]=[CH:6][N:7]=1"]}
{"input": "CC(C)COC1=CC=CC(OCC(C)C)=C1.COC(=O)CC1=CC(C(=O)O)=CC=C1OCC(C)C.ClC(Cl)Cl.ClCCl.O.O=C(Cl)C(=O)Cl.[Al+3].[Cl-]", "output": "COC(=O)CC1=CC(C(=O)C2=CC=C(OCC(C)C)C=C2OCC(C)C)=CC=C1OCC(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:5][C:6]1[CH:14]=[CH:13][C:9]([C:10]([OH:12])=O)=[CH:8][C:7]=1[CH2:15][C:16]([O:18][CH3:19])=[O:17])[CH:2]([CH3:4])[CH3:3].C(Cl)(=O)C(Cl)=O.[Cl-].[Al+3].[Cl-].[Cl-].[CH2:30]([O:34][C:35]1[CH:40]=[CH:39][CH:38]=[C:37]([O:41][CH2:42][CH:43]([CH3:45])[CH3:44])[CH:36]=1)[CH:31]([CH3:33])[CH3:32]>C(Cl)Cl.O.C(Cl)(Cl)Cl>[CH2:42]([O:41][C:37]1[CH:36]=[C:35]([O:34][CH2:30][CH:31]([CH3:33])[CH3:32])[CH:40]=[CH:39][C:38]=1[C:10]([C:9]1[CH:13]=[CH:14][C:6]([O:5][CH2:1][CH:2]([CH3:3])[CH3:4])=[C:7]([CH2:15][C:16]([O:18][CH3:19])=[O:17])[CH:8]=1)=[O:12])[CH:43]([CH3:45])[CH3:44]"]}
{"input": "C1=CC=NC=C1.CC1=CC=CC=C1.CCCCCCCC[C@H]1CC[C@H](C(=O)Cl)CC1.ClCCl.N#CC1=CC=C(O)C(F)=C1F.O=C(Cl)C(=O)Cl", "output": "CCCCCCCC[C@H]1CC[C@H](C(=O)OC2=CC=C(C#N)C(F)=C2F)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C@H:9]1[CH2:14][CH2:13][C@H:12]([C:15](Cl)=[O:16])[CH2:11][CH2:10]1)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8].C(Cl)(=O)C(Cl)=O.[F:24][C:25]1[C:30]([F:31])=[C:29]([C:32]#[N:33])[CH:28]=[CH:27][C:26]=1[OH:34].N1C=CC=CC=1>C1(C)C=CC=CC=1.C(Cl)Cl>[CH2:1]([C@H:9]1[CH2:10][CH2:11][C@H:12]([C:15]([O:34][C:26]2[CH:27]=[CH:28][C:29]([C:32]#[N:33])=[C:30]([F:31])[C:25]=2[F:24])=[O:16])[CH2:13][CH2:14]1)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8]"]}
{"input": "C1=CC=NC=C1.CC(=O)O.CC1(C)CC2=CC=CC(O)=C2O1.O.O=C(Cl)C1=CC=CC=C1.[Cr+6].[O-2]", "output": "CC1(C)OC2=C(O)C=CC=C2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[C:10]2[O:9][C:8]([CH3:12])([CH3:11])[CH2:7][C:6]=2[CH:5]=[CH:4][CH:3]=1.C(Cl)(=[O:20])C1C=CC=CC=1.O>N1C=CC=CC=1.C(O)(=O)C.[O-2].[O-2].[O-2].[Cr+6]>[OH:1][C:2]1[C:10]2[O:9][C:8]([CH3:12])([CH3:11])[C:7](=[O:20])[C:6]=2[CH:5]=[CH:4][CH:3]=1"]}
{"input": "CC1(C)CNC(=S)N1.CC1=CC=CC(C)=C1N=C=O.CN(C)C=O", "output": "CC1=CC=CC(C)=C1NC(=O)N1CC(C)(C)NC1=S", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:8])[CH2:6][NH:5][C:4](=[S:7])[NH:3]1.[CH3:9][C:10]1[CH:15]=[CH:14][CH:13]=[C:12]([CH3:16])[C:11]=1[N:17]=[C:18]=[O:19]>CN(C)C=O>[CH3:16][C:12]1[CH:13]=[CH:14][CH:15]=[C:10]([CH3:9])[C:11]=1[NH:17][C:18]([N:5]1[CH2:6][C:2]([CH3:8])([CH3:1])[NH:3][C:4]1=[S:7])=[O:19]"]}
{"input": "C(CC1CC1)=NC1CCCCC1.C1CCOC1.CC(C)NC(C)C.CC(C)[N-]C(C)C.CC1=CN=CC(F)=C1OC(C)(C)C.[Li+].[Li]CCCC", "output": "CC1=C(C(C=O)C2CC2)N=CC(F)=C1OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Li+].CC([N-][CH:6]([CH3:8])[CH3:7])C.C(NC(C)C)(C)C.[Li]CCCC.C1(CC=NC2CCCCC2)CC1.[C:33]([O:37][C:38]1[C:43]([F:44])=[CH:42][N:41]=[CH:40][C:39]=1[CH3:45])([CH3:36])([CH3:35])[CH3:34].C1C[O:49][CH2:48][CH2:47]1>>[C:33]([O:37][C:38]1[C:43]([F:44])=[CH:42][N:41]=[C:40]([CH:47]([CH:6]2[CH2:8][CH2:7]2)[CH:48]=[O:49])[C:39]=1[CH3:45])([CH3:36])([CH3:35])[CH3:34]"]}
{"input": "CCOC(=O)C1=CC=CC(COC2=CC=CC(C=O)=C2OCC#N)=N1.COC1=CC=CC(C2SC(C3=CC=C(F)C=C3)=NN2C(=O)C2=C(F)C=C(F)C=C2F)=C1O[Si](C(C)C)(C(C)C)C(C)C", "output": "CCOC(=O)C1=CC=CC(COC2=CC=CC(C3SC(C4=CC=C(F)C=C4)=NN3C(=O)C3=C(F)C=C(F)C=C3F)=C2OCC#N)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[S:12]C(C3C=CC=C(OC)C=3O[Si](C(C)C)(C(C)C)C(C)C)[N:10]([C:32]([C:34]3[C:39]([F:40])=[CH:38][C:37]([F:41])=[CH:36][C:35]=3[F:42])=[O:33])[N:9]=2)=[CH:4][CH:3]=1.[CH2:43]([O:45][C:46]([C:48]1[CH:53]=[CH:52][CH:51]=[C:50]([CH2:54][O:55][C:56]2[CH:61]=[CH:60][CH:59]=[C:58]([CH:62]=O)[C:57]=2[O:64][CH2:65][C:66]#[N:67])[N:49]=1)=[O:47])[CH3:44]>>[CH2:43]([O:45][C:46]([C:48]1[CH:53]=[CH:52][CH:51]=[C:50]([CH2:54][O:55][C:56]2[CH:61]=[CH:60][CH:59]=[C:58]([CH:62]3[N:10]([C:32](=[O:33])[C:34]4[C:35]([F:42])=[CH:36][C:37]([F:41])=[CH:38][C:39]=4[F:40])[N:9]=[C:8]([C:5]4[CH:6]=[CH:7][C:2]([F:1])=[CH:3][CH:4]=4)[S:12]3)[C:57]=2[O:64][CH2:65][C:66]#[N:67])[N:49]=1)=[O:47])[CH3:44]"]}
{"input": "CC(C)(C)OC(=O)NNCC1=CC(Br)=CC=C1O.CCO.CCOC(=O)CC(=CN(C)C)C(C)=O.ClCCl.O=C(O)C(F)(F)F", "output": "CCOC(=O)CC1=C(C)N(CC2=CC(Br)=CC=C2O)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O[C:6]([NH:8][NH:9][CH2:10][C:11]1[CH:16]=[C:15]([Br:17])[CH:14]=[CH:13][C:12]=1[OH:18])=O)(C)(C)C.CCO.[CH2:22]([O:24][C:25](=[O:35])[CH2:26][C:27](=CN(C)C)[C:28](=O)[CH3:29])[CH3:23]>C(Cl)Cl.C(O)(C(F)(F)F)=O>[CH2:22]([O:24][C:25](=[O:35])[CH2:26][C:27]1[CH:6]=[N:8][N:9]([CH2:10][C:11]2[CH:16]=[C:15]([Br:17])[CH:14]=[CH:13][C:12]=2[OH:18])[C:28]=1[CH3:29])[CH3:23]"]}
{"input": "CC1=NC=C(NC(=O)OCC2=CC=CC=C2)C(=O)N1CC(=O)O.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.NC(CC1=CC=CC=C1)C(O)C(F)(F)F.ON1N=NC2=CC=CC=C21", "output": "CC1=NC=C(NC(=O)OCC2=CC=CC=C2)C(=O)N1CC(=O)NC(CC1=CC=CC=C1)C(=O)C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9]([NH:11][C:12]1[C:17](=[O:18])[N:16]([CH2:19][C:20]([OH:22])=O)[C:15]([CH3:23])=[N:14][CH:13]=1)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[NH2:24][CH:25]([CH2:32][C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=1)[CH:26]([OH:31])[C:27]([F:30])([F:29])[F:28].CCN=C=NCCCN(C)C.Cl.C1C=CC2N(O)N=NC=2C=1>CN(C=O)C>[CH2:1]([O:8][C:9]([NH:11][C:12]1[C:17](=[O:18])[N:16]([CH2:19][C:20]([NH:24][CH:25]([CH2:32][C:33]2[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=2)[C:26](=[O:31])[C:27]([F:29])([F:30])[F:28])=[O:22])[C:15]([CH3:23])=[N:14][CH:13]=1)=[O:10])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "CC1=CC=CC2=C1C(=O)C(COC(=O)NC1=CC=CC=C1)(COC(=O)NC1=CC=CC=C1)CS2.CO.O.[Na+].[O-][I+3]([O-])([O-])[O-]", "output": "CC1=CC=CC2=C1C(=O)C(COC(=O)NC1=CC=CC=C1)(COC(=O)NC1=CC=CC=C1)CS2=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([NH:7][C:8]([O:10][CH2:11][C:12]2([CH2:24][O:25][C:26](=[O:34])[NH:27][C:28]3[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=3)[C:21](=[O:22])[C:20]3[C:15](=[CH:16][CH:17]=[CH:18][C:19]=3[CH3:23])[S:14][CH2:13]2)=[O:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.I([O-])(=O)(=O)=[O:36].[Na+]>CO.O>[C:28]1([NH:27][C:26]([O:25][CH2:24][C:12]2([CH2:11][O:10][C:8](=[O:9])[NH:7][C:1]3[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=3)[C:21](=[O:22])[C:20]3[C:15](=[CH:16][CH:17]=[CH:18][C:19]=3[CH3:23])[S:14](=[O:36])[CH2:13]2)=[O:34])[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1"]}
{"input": "CC1=C(C2=NN=C(C3=CC=C(Cl)N=C3)O2)C(C2=CC=CC=C2)=NO1.OC1CCNCC1", "output": "CC1=C(C2=NN=C(C3=CC=C(N4CCC(O)CC4)N=C3)O2)C(C2=CC=CC=C2)=NO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:7]=[CH:6][C:5]([C:8]2[O:9][C:10]([C:13]3[C:14]([C:19]4[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=4)=[N:15][O:16][C:17]=3[CH3:18])=[N:11][N:12]=2)=[CH:4][N:3]=1.[OH:25][CH:26]1[CH2:31][CH2:30][NH:29][CH2:28][CH2:27]1>>[CH3:18][C:17]1[O:16][N:15]=[C:14]([C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)[C:13]=1[C:10]1[O:9][C:8]([C:5]2[CH:6]=[CH:7][C:2]([N:29]3[CH2:30][CH2:31][CH:26]([OH:25])[CH2:27][CH2:28]3)=[N:3][CH:4]=2)=[N:12][N:11]=1"]}
{"input": "CC1=C(C2=C(C(C#N)O[Si](C)(C)C)N(C)C(=O)C3=CC(OCC4=CC=CC=C4)=CC=C23)C=CC2=C1CCCO2.CO.O=S(=O)(O)O", "output": "COC(=O)C(O)C1=C(C2=CC=C3OCCCC3=C2C)C2=CC=C(O)C=C2C(=O)N1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:8][C:9]1[CH:18]=[C:17]2[C:12]([C:13]([C:29]3[C:30]([CH3:39])=[C:31]4[C:36](=[CH:37][CH:38]=3)[O:35][CH2:34][CH2:33][CH2:32]4)=[C:14]([CH:21]([O:24][Si](C)(C)C)[C:22]#N)[N:15]([CH3:20])[C:16]2=[O:19])=[CH:11][CH:10]=1)C1C=CC=CC=1.[OH:40]S(O)(=O)=O.[CH3:45][OH:46]>>[CH3:45][O:46][C:22](=[O:40])[CH:21]([OH:24])[C:14]1[N:15]([CH3:20])[C:16](=[O:19])[C:17]2[C:12]([C:13]=1[C:29]1[C:30]([CH3:39])=[C:31]3[C:36](=[CH:37][CH:38]=1)[O:35][CH2:34][CH2:33][CH2:32]3)=[CH:11][CH:10]=[C:9]([OH:8])[CH:18]=2"]}
{"input": "COC1=CC(N=C=S)=CC=C1C1=CN=NC(C)=C1.N", "output": "COC1=CC(NC(N)=S)=CC=C1C1=CN=NC(C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH3:1].[N:2]([C:5]1[CH:10]=[CH:9][C:8]([C:11]2[CH:12]=[C:13]([CH3:17])[N:14]=[N:15][CH:16]=2)=[C:7]([O:18][CH3:19])[CH:6]=1)=[C:3]=[S:4]>>[CH3:19][O:18][C:7]1[CH:6]=[C:5]([NH:2][C:3]([NH2:1])=[S:4])[CH:10]=[CH:9][C:8]=1[C:11]1[CH:12]=[C:13]([CH3:17])[N:14]=[N:15][CH:16]=1"]}
{"input": "NC12C3=CC=CC=C3C(CC1O)C1=CC=CC=C12.O=NO.O=N[O-]", "output": "O=CC12CC(C3=CC=CC=C31)C1=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["N[C:2]12[CH:17]([OH:18])[CH2:16][CH:9]([C:10]3[CH:11]=[CH:12][CH:13]=[CH:14][C:15]=31)[C:8]1[C:3]2=[CH:4][CH:5]=[CH:6][CH:7]=1.N(O)=O.N([O-])=O>>[CH:17]([C:2]12[CH2:16][CH:9]([C:8]3[CH:3]=[CH:4][CH:5]=[CH:6][C:7]=31)[C:10]1[C:15]2=[CH:14][CH:13]=[CH:12][CH:11]=1)=[O:18]"]}
{"input": "CC(=O)O[BH-](OC(C)=O)OC(C)=O.ClCCl.NC1=CC=CC(F)=C1.O=C[C@H]1CC[C@H](NC(=O)C2=CC(C(F)(F)F)=CC=C2Cl)CC1.[Na+].[OH-]", "output": "O=C(N[C@H]1CC[C@H](CNC2=CC=CC(F)=C2)CC1)C1=CC(C(F)(F)F)=CC=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:18]=[CH:17][C:16]([C:19]([F:22])([F:21])[F:20])=[CH:15][C:3]=1[C:4]([NH:6][C@H:7]1[CH2:12][CH2:11][C@H:10]([CH:13]=O)[CH2:9][CH2:8]1)=[O:5].[F:23][C:24]1[CH:25]=[C:26]([CH:28]=[CH:29][CH:30]=1)[NH2:27].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].[OH-].[Na+]>C(Cl)Cl>[Cl:1][C:2]1[CH:18]=[CH:17][C:16]([C:19]([F:22])([F:21])[F:20])=[CH:15][C:3]=1[C:4]([NH:6][C@H:7]1[CH2:12][CH2:11][C@H:10]([CH2:13][NH:27][C:26]2[CH:28]=[CH:29][CH:30]=[C:24]([F:23])[CH:25]=2)[CH2:9][CH2:8]1)=[O:5]"]}
{"input": "C1CCOC1.C=CCBr.CC(C)[N-]C(C)C.C[Si](C)(C)CCOCN1C(=O)[C@@]2(C3=CC=C(Cl)C=C31)[C@@H](C1=CC=CC(Cl)=C1)CCC(=O)N2CC1CC1.[Li+]", "output": "C=CC[C@H]1C[C@H](C2=CC=CC(Cl)=C2)[C@]2(C(=O)N(COCC[Si](C)(C)C)C3=CC(Cl)=CC=C32)N(CC2CC2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[C:6]2[N:8]([CH2:29][O:30][CH2:31][CH2:32][Si:33]([CH3:36])([CH3:35])[CH3:34])[C:9](=[O:28])[C@:10]3([C@@H:15]([C:16]4[CH:21]=[CH:20][CH:19]=[C:18]([Cl:22])[CH:17]=4)[CH2:14][CH2:13][C:12](=[O:23])[N:11]3[CH2:24][CH:25]3[CH2:27][CH2:26]3)[C:5]2=[CH:4][CH:3]=1.[Li+].[CH3:38][CH:39]([N-]C(C)C)[CH3:40].C(Br)C=C>C1COCC1>[CH2:40]([C@@H:13]1[C:12](=[O:23])[N:11]([CH2:24][CH:25]2[CH2:26][CH2:27]2)[C@:10]2([C:5]3[C:6](=[CH:7][C:2]([Cl:1])=[CH:3][CH:4]=3)[N:8]([CH2:29][O:30][CH2:31][CH2:32][Si:33]([CH3:36])([CH3:35])[CH3:34])[C:9]2=[O:28])[C@@H:15]([C:16]2[CH:21]=[CH:20][CH:19]=[C:18]([Cl:22])[CH:17]=2)[CH2:14]1)[CH:39]=[CH2:38]"]}
{"input": "CCN(CC)CC.COC(=O)CCC1=CC=CC(CNCC2=CC=C(C3=CC=CN=C3)C=C2)=C1.Cl.O=S(=O)(Cl)C1=CC=CC=N1", "output": "COC(=O)CCC1=CC=CC(CN(CC2=CC=C(C3=CC=CN=C3)C=C2)S(=O)(=O)C2=CC=CC=N2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:27])[CH2:4][CH2:5][C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([CH2:12][NH:13][CH2:14][C:15]2[CH:20]=[CH:19][C:18]([C:21]3[CH:22]=[N:23][CH:24]=[CH:25][CH:26]=3)=[CH:17][CH:16]=2)[CH:7]=1.Cl.[N:29]1[CH:34]=[CH:33][CH:32]=[CH:31][C:30]=1[S:35](Cl)(=[O:37])=[O:36]>C(N(CC)CC)C>[CH3:1][O:2][C:3](=[O:27])[CH2:4][CH2:5][C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([CH2:12][N:13]([S:35]([C:30]2[CH:31]=[CH:32][CH:33]=[CH:34][N:29]=2)(=[O:37])=[O:36])[CH2:14][C:15]2[CH:20]=[CH:19][C:18]([C:21]3[CH:22]=[N:23][CH:24]=[CH:25][CH:26]=3)=[CH:17][CH:16]=2)[CH:7]=1"]}
{"input": "C1CCOC1.C=C(C)C1(CC(=O)OC(C)(C)C)CCN(CCC2=CC=CC=C2)C1=O.CC(C)[N-]C(C)C.ClCCBr.[Li+]", "output": "C=C(C)C1(C(CCCl)C(=O)OC(C)(C)C)CCN(CCC2=CC=CC=C2)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]=[C:2]1[C:6]([C:15]([CH3:17])=[CH2:16])([CH2:7][C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9])[CH2:5][CH2:4][N:3]1[CH2:18][CH2:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1.[Li+].CC([N-]C(C)C)C.Br[CH2:35][CH2:36][Cl:37]>C1COCC1>[Cl:37][CH2:36][CH2:35][CH:7]([C:6]1([C:15]([CH3:17])=[CH2:16])[CH2:5][CH2:4][N:3]([CH2:18][CH2:19][C:20]2[CH:21]=[CH:22][CH:23]=[CH:24][CH:25]=2)[C:2]1=[O:1])[C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9]"]}
{"input": "CC1=CC=C(C(=O)NC2CC2)C=C1N1N=CC(C(=O)C2=CC=CC(OCCBr)=C2)=C1N.CCO.CN1CCNCC1", "output": "CC1=CC=C(C(=O)NC2CC2)C=C1N1N=CC(C(=O)C2=CC=CC(OCCN3CCN(C)CC3)=C2)=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:6]([C:7]2[CH:8]=[C:9]([CH:16]=[CH:17][C:18]=2[CH3:19])[C:10]([NH:12][CH:13]2[CH2:15][CH2:14]2)=[O:11])[N:5]=[CH:4][C:3]=1[C:20](=[O:31])[C:21]1[CH:26]=[CH:25][CH:24]=[C:23]([O:27][CH2:28][CH2:29]Br)[CH:22]=1.[CH3:32][N:33]1[CH2:38][CH2:37][NH:36][CH2:35][CH2:34]1>CCO>[NH2:1][C:2]1[N:6]([C:7]2[CH:8]=[C:9]([CH:16]=[CH:17][C:18]=2[CH3:19])[C:10]([NH:12][CH:13]2[CH2:15][CH2:14]2)=[O:11])[N:5]=[CH:4][C:3]=1[C:20](=[O:31])[C:21]1[CH:26]=[CH:25][CH:24]=[C:23]([O:27][CH2:28][CH2:29][N:36]2[CH2:37][CH2:38][N:33]([CH3:32])[CH2:34][CH2:35]2)[CH:22]=1"]}
{"input": "CCN(CC)CC.CN(C)C=O.O.O=C(NC1=NOC2=CC=CC=C12)N1CCNCC1.O=C(O)C(F)(F)F.OC1CCN(C2=NSC(Cl)=N2)CC1", "output": "O=C(NC1=NOC2=CC=CC=C12)N1CCN(C2=NC(N3CCC(O)CC3)=NS2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[S:6][N:5]=[C:4]([N:7]2[CH2:12][CH2:11][CH:10]([OH:13])[CH2:9][CH2:8]2)[N:3]=1.FC(F)(F)C(O)=O.[O:21]1[C:25]2[CH:26]=[CH:27][CH:28]=[CH:29][C:24]=2[C:23]([NH:30][C:31]([N:33]2[CH2:38][CH2:37][NH:36][CH2:35][CH2:34]2)=[O:32])=[N:22]1.C(N(CC)CC)C.O>CN(C)C=O>[O:21]1[C:25]2[CH:26]=[CH:27][CH:28]=[CH:29][C:24]=2[C:23]([NH:30][C:31]([N:33]2[CH2:38][CH2:37][N:36]([C:2]3[S:6][N:5]=[C:4]([N:7]4[CH2:12][CH2:11][CH:10]([OH:13])[CH2:9][CH2:8]4)[N:3]=3)[CH2:35][CH2:34]2)=[O:32])=[N:22]1"]}
{"input": "CC(C)(CO)C1=CC(OS(C)(=O)=O)=CC=C1O.CC1=CC=CC=C1.O=S(Cl)Cl", "output": "CC1(C)COS(=O)OC2=CC=C(OS(C)(=O)=O)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[S:1](Cl)(Cl)=[O:2].[CH3:5][S:6]([O:9][C:10]1[CH:15]=[CH:14][C:13]([OH:16])=[C:12]([C:17]([CH3:21])([CH3:20])[CH2:18][OH:19])[CH:11]=1)(=[O:8])=[O:7]>C1(C)C=CC=CC=1>[CH3:5][S:6]([O:9][C:10]1[CH:15]=[CH:14][C:13]2[O:16][S:1](=[O:2])[O:19][CH2:18][C:17]([CH3:20])([CH3:21])[C:12]=2[CH:11]=1)(=[O:8])=[O:7]"]}
{"input": "C1CCOC1.CCO.CCOC(=O)C1=CC=C2C(=C1)NC1=C(C(N)=O)C=C(Br)C=C12.O.[Li+].[OH-]", "output": "NC(=O)C1=CC(Br)=CC2=C1NC1=CC(C(=O)O)=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]2[C:12](=[C:13]([C:15](=[O:17])[NH2:16])[CH:14]=1)[NH:11][C:10]1[CH:9]=[C:8]([C:18]([O:20]CC)=[O:19])[CH:7]=[CH:6][C:5]2=1.[OH-].[Li+]>C1COCC1.CCO.O>[Br:1][C:2]1[CH:3]=[C:4]2[C:12](=[C:13]([C:15](=[O:17])[NH2:16])[CH:14]=1)[NH:11][C:10]1[CH:9]=[C:8]([C:18]([OH:20])=[O:19])[CH:7]=[CH:6][C:5]2=1"]}
{"input": "CN(C)C=O.Cl.ClCCl.O=C(O)C=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.O=S(Cl)Cl", "output": "O=C(Cl)C=CC1=CC=C(N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([N:7]([C:14]2[CH:24]=[CH:23][C:17]([CH:18]=[CH:19][C:20](O)=[O:21])=[CH:16][CH:15]=2)[C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.S(Cl)([Cl:27])=O.CN(C)C=O.Cl>ClCCl>[C:1]1([N:7]([C:14]2[CH:24]=[CH:23][C:17]([CH:18]=[CH:19][C:20]([Cl:27])=[O:21])=[CH:16][CH:15]=2)[C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1"]}
{"input": "CCCC1=NC(OC2=CC=C(Cl)C=C2)=CC=C1CO.CCC[N+](CCC)(CCC)CCC.CCOCC.C[N+]1([O-])CCOCC1.ClCCl.O=[Ru](=O)(=O)[O-]", "output": "CCCC1=NC(OC2=CC=C(Cl)C=C2)=CC=C1C=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:19]=[CH:18][C:5]([O:6][C:7]2[N:12]=[C:11]([CH2:13][CH2:14][CH3:15])[C:10]([CH2:16][OH:17])=[CH:9][CH:8]=2)=[CH:4][CH:3]=1.C[N+]1([O-])CCOCC1>ClCCl.C(OCC)C.[Ru]([O-])(=O)(=O)=O.C([N+](CCC)(CCC)CCC)CC>[Cl:1][C:2]1[CH:19]=[CH:18][C:5]([O:6][C:7]2[CH:8]=[CH:9][C:10]([CH:16]=[O:17])=[C:11]([CH2:13][CH2:14][CH3:15])[N:12]=2)=[CH:4][CH:3]=1"]}
{"input": "COC(=O)[C@H](C)OC1=CC=CC2=NC=NC(NC3=CC=C4C(=C3)C=NN4CC3=CC=CC(F)=C3)=C12.N", "output": "C[C@H](OC1=CC=CC2=NC=NC(NC3=CC=C4C(=C3)C=NN4CC3=CC=CC(F)=C3)=C12)C(N)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([CH:33]=[CH:34][CH:35]=1)[CH2:5][N:6]1[C:14]2[C:9](=[CH:10][C:11]([NH:15][C:16]3[C:25]4[C:20](=[CH:21][CH:22]=[CH:23][C:24]=4[O:26][C@@H:27]([CH3:32])[C:28]([O:30]C)=O)[N:19]=[CH:18][N:17]=3)=[CH:12][CH:13]=2)[CH:8]=[N:7]1.[NH3:36]>>[F:1][C:2]1[CH:3]=[C:4]([CH:33]=[CH:34][CH:35]=1)[CH2:5][N:6]1[C:14]2[C:9](=[CH:10][C:11]([NH:15][C:16]3[C:25]4[C:20](=[CH:21][CH:22]=[CH:23][C:24]=4[O:26][C@@H:27]([CH3:32])[C:28]([NH2:36])=[O:30])[N:19]=[CH:18][N:17]=3)=[CH:12][CH:13]=2)[CH:8]=[N:7]1"]}
{"input": "COC(=O)[C@@H](C)OC1=CC=CC2=NC=NC(NC3=CC=C4C(=C3)C=NN4CC3=CC=CC(F)=C3)=C12.N", "output": "C[C@@H](OC1=CC=CC2=NC=NC(NC3=CC=C4C(=C3)C=NN4CC3=CC=CC(F)=C3)=C12)C(N)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([CH:33]=[CH:34][CH:35]=1)[CH2:5][N:6]1[C:14]2[C:9](=[CH:10][C:11]([NH:15][C:16]3[C:25]4[C:20](=[CH:21][CH:22]=[CH:23][C:24]=4[O:26][C@H:27]([CH3:32])[C:28]([O:30]C)=O)[N:19]=[CH:18][N:17]=3)=[CH:12][CH:13]=2)[CH:8]=[N:7]1.[NH3:36]>>[F:1][C:2]1[CH:3]=[C:4]([CH:33]=[CH:34][CH:35]=1)[CH2:5][N:6]1[C:14]2[C:9](=[CH:10][C:11]([NH:15][C:16]3[C:25]4[C:20](=[CH:21][CH:22]=[CH:23][C:24]=4[O:26][C@H:27]([CH3:32])[C:28]([NH2:36])=[O:30])[N:19]=[CH:18][N:17]=3)=[CH:12][CH:13]=2)[CH:8]=[N:7]1"]}
{"input": "CC#N.COCC1=CN=C2C(OC)=CC=CC2=C1.O.O=[O+][O-]", "output": "COCC1=CN=C(C(=O)OC)C(C=O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]=[O+][O-].[CH3:4][O:5][C:6]1C=C[CH:9]=[C:10]2[C:15]=1[N:14]=[CH:13][C:12]([CH2:16][O:17][CH3:18])=[CH:11]2.C(#N)C.[OH2:22]>>[CH:9]([C:10]1[C:15]([C:6]([O:5][CH3:4])=[O:1])=[N:14][CH:13]=[C:12]([CH2:16][O:17][CH3:18])[CH:11]=1)=[O:22]"]}
{"input": "Br.COC1=CC=C(C2CC(=O)C3=C(C=C(OC)C(C4=CC(C5CC(=O)C6=C(OC)C=C(OC)C=C6O5)=CC=C4OC)=C3OC)O2)C=C1.I", "output": "O=C1C=C(C2=CC=C(O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C2)OC2=CC(O)=CC(O)=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3]1[CH:8]=[CH:7][C:6]([CH:9]2[O:19][C:18]3[C:13](=[C:14]([O:45]C)[C:15]([C:4]4[CH:5]=[C:6]([CH:9]5[O:19][C:18]6[C:13](=[C:14]([O:45]C)[CH:15]=[C:16]([O:20]C)[CH:17]=6)[C:11](=[O:12])[CH2:10]5)[CH:7]=[CH:8][C:3]=4[O:2]C)=[C:16]([O:20]C)[CH:17]=3)[C:11](=[O:12])[CH2:10]2)=[CH:5][CH:4]=1.Br.I>>[CH:5]1[C:6]([C:9]2[O:19][C:18]3[C:17]([C:4]4[CH:5]=[C:6]([C:9]5[O:19][C:18]6[CH:17]=[C:16]([OH:20])[CH:15]=[C:14]([OH:45])[C:13]=6[C:11](=[O:12])[CH:10]=5)[CH:7]=[CH:8][C:3]=4[OH:2])=[C:16]([OH:20])[CH:15]=[C:14]([OH:45])[C:13]=3[C:11](=[O:12])[CH:10]=2)=[CH:7][CH:8]=[C:3]([OH:2])[CH:4]=1"]}
{"input": "C1=CC=NC=C1.COC1=CC=C(C(=O)C2=CC=CC(C3=C(O)C4=C(NC3=O)SC(Cl)=C4C)=C2)C=C1.Cl", "output": "O=C1C=CC2=C(N1)SC=C2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[S:28][C:5]2[NH:6][C:7](=[O:27])[C:8](C3C=CC=C(C(=O)C4C=CC(OC)=CC=4)C=3)=[C:9](O)[C:4]=2[C:3]=1C.Cl.N1C=CC=CC=1>>[S:28]1[C:5]2[NH:6][C:7](=[O:27])[CH:8]=[CH:9][C:4]=2[CH:3]=[CH:2]1"]}
{"input": "CCO.CCOC(=O)C1=CC(Cl)=NN2C=CN=C12.NN.O", "output": "NNC(=O)C1=CC(Cl)=NN2C=CN=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:3][C:4]([C:6]1[C:7]2[N:8]([CH:13]=[CH:14][N:15]=2)[N:9]=[C:10]([Cl:12])[CH:11]=1)=O)C.O.[NH2:17][NH2:18]>C(O)C>[Cl:12][C:10]1[CH:11]=[C:6]([C:4]([NH:17][NH2:18])=[O:3])[C:7]2[N:8]([CH:13]=[CH:14][N:15]=2)[N:9]=1"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CCCC[Zn+].CN1C2=C(C#N)C=C(Br)C=C2[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]21.[Br-]", "output": "CCCCC1=CC(C#N)=C2C(=C1)[C@@H]1CNCC[C@@H]1N2C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([N:8]1[CH2:24][CH2:23][C@@H:11]2[N:12]([CH3:22])[C:13]3[C:14]([C:20]#[N:21])=[CH:15][C:16](Br)=[CH:17][C:18]=3[C@@H:10]2[CH2:9]1)=O)(C)(C)C.[Br-].[CH2:26]([Zn+])[CH2:27][CH2:28][CH3:29]>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[CH2:26]([C:16]1[CH:17]=[C:18]2[C:13](=[C:14]([C:20]#[N:21])[CH:15]=1)[N:12]([CH3:22])[C@H:11]1[CH2:23][CH2:24][NH:8][CH2:9][C@@H:10]21)[CH2:27][CH2:28][CH3:29]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)[C-]2C=CC=C2)C=C1.C1COCCO1.CC(C)(C)OC(=O)N1CCC(N2C=C(B3OC(C)(C)C(C)(C)O3)C=N2)CC1.ClCCl.Cl[Pd]Cl.O.O=C(NCC(F)(F)F)NC1=CC=CC(N2C=NC3=CC(Br)=CC=C32)=C1.O=C([O-])[O-].[Fe+2].[Na+]", "output": "CC(C)(C)OC(=O)N1CCC(N2C=C(C3=CC=C4C(=C3)N=CN4C3=CC=CC(NC(=O)NCC(F)(F)F)=C3)C=N2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:25]=[CH:24][C:5]2[N:6]([C:9]3[CH:10]=[C:11]([NH:15][C:16]([NH:18][CH2:19][C:20]([F:23])([F:22])[F:21])=[O:17])[CH:12]=[CH:13][CH:14]=3)[CH:7]=[N:8][C:4]=2[CH:3]=1.CC1(C)C(C)(C)OB([C:34]2[CH:35]=[N:36][N:37]([CH:39]3[CH2:44][CH2:43][N:42]([C:45]([O:47][C:48]([CH3:51])([CH3:50])[CH3:49])=[O:46])[CH2:41][CH2:40]3)[CH:38]=2)O1.ClCCl.C(=O)([O-])[O-].[Na+].[Na+]>O1CCOCC1.O.Cl[Pd]Cl.C1(P(C2C=CC=CC=2)[C-]2C=CC=C2)C=CC=CC=1.[C-]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=C1.[Fe+2]>[F:21][C:20]([F:23])([F:22])[CH2:19][NH:18][C:16]([NH:15][C:11]1[CH:10]=[C:9]([N:6]2[C:5]3[CH:24]=[CH:25][C:2]([C:34]4[CH:35]=[N:36][N:37]([CH:39]5[CH2:40][CH2:41][N:42]([C:45]([O:47][C:48]([CH3:51])([CH3:50])[CH3:49])=[O:46])[CH2:43][CH2:44]5)[CH:38]=4)=[CH:3][C:4]=3[N:8]=[CH:7]2)[CH:14]=[CH:13][CH:12]=1)=[O:17]"]}
{"input": "CC(=O)[O-].CN(C)C=O.O.O=C1C(Br)=C(CCl)N=C2C=CC=CN12.[K+]", "output": "CC(=O)OCC1=C(Br)C(=O)N2C=CC=CC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[C:7](=[O:8])[N:6]2[CH:9]=[CH:10][CH:11]=[CH:12][C:5]2=[N:4][C:3]=1[CH2:13]Cl.[C:15]([O-:18])(=[O:17])[CH3:16].[K+].CN(C=O)C>O>[C:15]([O:18][CH2:13][C:3]1[N:4]=[C:5]2[CH:12]=[CH:11][CH:10]=[CH:9][N:6]2[C:7](=[O:8])[C:2]=1[Br:1])(=[O:17])[CH3:16]"]}
{"input": "CC#N.CC(=O)CCl.CC(=O)[O-].CC1=CC=C(NC(=S)NC(=O)NCC2=CC=C(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)C=C2)C(C(C)C)=C1.ClCCl.O.[Cl-].[Na+]", "output": "CC1=CC=C(N2C(C)=CS/C2=N\\C(=O)NCC2=CC=C(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)C=C2)C(C(C)C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([C:4]1[CH:9]=[C:8]([CH3:10])[CH:7]=[CH:6][C:5]=1[NH:11][C:12]([NH:14][C:15]([NH:17][CH2:18][C:19]1[CH:24]=[CH:23][C:22]([C:25]2[N:29]=[CH:28][N:27]([C:30]3[CH:35]=[CH:34][C:33]([O:36][C:37]([F:40])([F:39])[F:38])=[CH:32][CH:31]=3)[N:26]=2)=[CH:21][CH:20]=1)=[O:16])=[S:13])([CH3:3])[CH3:2].C([O-])(=O)C.[Na+].Cl[CH2:47][C:48](=O)[CH3:49].C(#N)C>[Cl-].[Na+].O.ClCCl>[CH:1]([C:4]1[CH:9]=[C:8]([CH3:10])[CH:7]=[CH:6][C:5]=1[N:11]1[C:48]([CH3:49])=[CH:47][S:13]/[C:12]/1=[N:14]\\[C:15]([NH:17][CH2:18][C:19]1[CH:20]=[CH:21][C:22]([C:25]2[N:29]=[CH:28][N:27]([C:30]3[CH:31]=[CH:32][C:33]([O:36][C:37]([F:40])([F:39])[F:38])=[CH:34][CH:35]=3)[N:26]=2)=[CH:23][CH:24]=1)=[O:16])([CH3:3])[CH3:2]"]}
{"input": "C=CCBr.C=CCC1=CC(C#N)=CC(Br)=C1O.C=CCOCC=C.CC1=CC(C)=CC(C)=C1.N#CC1=CC=C(O)C(Br)=C1.O=C(OO)C1=CC=CC(Cl)=C1.O=C([O-])[O-].[K+]", "output": "N#CC1=CC(Br)=C2OC(CO)CC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[OH:10])[C:5]#[N:6].C(=O)([O-])[O-].[K+].[K+].C(Br)C=C.[CH2:21]([O:24]CC=C)[CH:22]=[CH2:23].C(C1C=C(C=C(Br)C=1O)C#N)C=C.ClC1C=C(C=CC=1)C(OO)=O>C1(C)C=C(C)C=C(C)C=1>[Br:1][C:2]1[C:9]2[O:10][CH:22]([CH2:21][OH:24])[CH2:23][C:8]=2[CH:7]=[C:4]([C:5]#[N:6])[CH:3]=1"]}
{"input": "CC(C)(C)C1=CSC(N)=N1.CC1=C(Cl)C=CC=C1S(=O)(=O)Cl", "output": "CC1=C(Cl)C=CC=C1S(=O)(=O)NC1=NC(C(C)(C)C)=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[N:6]=[C:7]([NH2:10])[S:8][CH:9]=1)([CH3:4])([CH3:3])[CH3:2].[Cl:11][C:12]1[C:13]([CH3:22])=[C:14]([S:18](Cl)(=[O:20])=[O:19])[CH:15]=[CH:16][CH:17]=1>>[C:1]([C:5]1[N:6]=[C:7]([NH:10][S:18]([C:14]2[CH:15]=[CH:16][CH:17]=[C:12]([Cl:11])[C:13]=2[CH3:22])(=[O:19])=[O:20])[S:8][CH:9]=1)([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "CC1=NNC(Cl)=C1.CN1C=NC2=C(NC3=CC=C(Cl)C=C3)N=C(Cl)N=C21", "output": "CC1=NN(C2=NC(NC3=CC=C(Cl)C=C3)=C3N=CN(C)C3=N2)C(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:10]=[C:9]2[C:5]([N:6]=[CH:7][N:8]2[CH3:11])=[C:4]([NH:12][C:13]2[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][CH:14]=2)[N:3]=1.[Cl:20][C:21]1[NH:25][N:24]=[C:23]([CH3:26])[CH:22]=1>>[Cl:20][C:21]1[N:25]([C:2]2[N:10]=[C:9]3[C:5]([N:6]=[CH:7][N:8]3[CH3:11])=[C:4]([NH:12][C:13]3[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][CH:14]=3)[N:3]=2)[N:24]=[C:23]([CH3:26])[CH:22]=1"]}
{"input": "CC(C)(C)OC(=O)N1CCC(=O)CC1.CCC1=CC=CC(CC)=C1C1=CC2=C(C=N1)NC=C2.CO.O=C([O-])[O-].[Cs+]", "output": "CCC1=CC=CC(CC)=C1C1=CC2=C(C=N1)NC=C2C1=CCN(C(=O)OC(C)(C)C)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:3]1[CH:8]=[CH:7][CH:6]=[C:5]([CH2:9][CH3:10])[C:4]=1[C:11]1[CH:12]=[C:13]2[CH:19]=[CH:18][NH:17][C:14]2=[CH:15][N:16]=1)[CH3:2].[C:20]([O:24][C:25]([N:27]1[CH2:32][CH2:31][C:30](=O)[CH2:29][CH2:28]1)=[O:26])([CH3:23])([CH3:22])[CH3:21].C([O-])([O-])=O.[Cs+].[Cs+]>CO>[C:20]([O:24][C:25]([N:27]1[CH2:28][CH:29]=[C:30]([C:19]2[C:13]3[C:14](=[CH:15][N:16]=[C:11]([C:4]4[C:5]([CH2:9][CH3:10])=[CH:6][CH:7]=[CH:8][C:3]=4[CH2:1][CH3:2])[CH:12]=3)[NH:17][CH:18]=2)[CH2:31][CH2:32]1)=[O:26])([CH3:23])([CH3:21])[CH3:22]"]}
{"input": "BrC1=CC=C2C=CNC2=C1.CC(C)(C)OC(N)=O.CC1=CC=CC=C1.CCOC1=CC=C(C2=C(C#N)C3=CC=C(Br)C=C3N2CC)C=C1.CNC1CCCCC1NC.O=C([O-])[O-].[Cu]I.[K+]", "output": "CCOC1=CC=C(C2=C(C#N)C3=CC=C(NC(=O)OC(C)(C)C)C=C3N2CC)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:10]=[C:9]2[C:5]([C:6]([C:22]#[N:23])=[C:7]([C:13]3[CH:18]=[CH:17][C:16]([O:19][CH2:20][CH3:21])=[CH:15][CH:14]=3)[N:8]2[CH2:11][CH3:12])=[CH:4][CH:3]=1.BrC1C=C2C(C=CN2)=CC=1.C([O-])([O-])=O.[K+].[K+].[C:40](=[O:47])([O:42][C:43]([CH3:46])([CH3:45])[CH3:44])[NH2:41].CNC1CCCCC1NC>[Cu]I.C1(C)C=CC=CC=1>[C:43]([O:42][C:40](=[O:47])[NH:41][C:2]1[CH:10]=[C:9]2[C:5]([C:6]([C:22]#[N:23])=[C:7]([C:13]3[CH:18]=[CH:17][C:16]([O:19][CH2:20][CH3:21])=[CH:15][CH:14]=3)[N:8]2[CH2:11][CH3:12])=[CH:4][CH:3]=1)([CH3:46])([CH3:45])[CH3:44]"]}
{"input": "CC(=O)N(C)C.CC1=CC(NC(=O)C2=CC(C)=NN2C)=CC(OC2=CN3C=C(N)N=C3C=C2)=C1.O=C(Cl)C1CC1", "output": "CC1=CC(NC(=O)C2=CC(C)=NN2C)=CC(OC2=CN3C=C(NC(=O)C4CC4)N=C3C=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:3]=[C:4]2[CH:9]=[CH:8][C:7]([O:10][C:11]3[CH:12]=[C:13]([NH:18][C:19]([C:21]4[N:25]([CH3:26])[N:24]=[C:23]([CH3:27])[CH:22]=4)=[O:20])[CH:14]=[C:15]([CH3:17])[CH:16]=3)=[CH:6][N:5]2[CH:28]=1.[CH:29]1([C:32](Cl)=[O:33])[CH2:31][CH2:30]1>CN(C)C(=O)C>[CH:29]1([C:32]([NH:1][C:2]2[N:3]=[C:4]3[CH:9]=[CH:8][C:7]([O:10][C:11]4[CH:12]=[C:13]([NH:18][C:19]([C:21]5[N:25]([CH3:26])[N:24]=[C:23]([CH3:27])[CH:22]=5)=[O:20])[CH:14]=[C:15]([CH3:17])[CH:16]=4)=[CH:6][N:5]3[CH:28]=2)=[O:33])[CH2:31][CH2:30]1"]}
{"input": "C=[N+]=[N-].CO.O=C(O)[C@@H]1CC=C[C@@H]1C1SCCCS1", "output": "COC(=O)[C@@H]1CC=C[C@@H]1C1SCCCS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[S:1]1[CH2:6][CH2:5][CH2:4][S:3][CH:2]1[C@H:7]1[CH:11]=[CH:10][CH2:9][C@H:8]1[C:12]([OH:14])=[O:13].[N+](=[CH2:17])=[N-]>CO>[CH3:17][O:13][C:12]([C@H:8]1[C@@H:7]([CH:2]2[S:3][CH2:4][CH2:5][CH2:6][S:1]2)[CH:11]=[CH:10][CH2:9]1)=[O:14]"]}
{"input": "CCOC(C)=O.CNC(=O)C1=CC(OC)=CC2=C1C=CC(=O)N2CCN1CCC(N(CC2=CC=C3OCCOC3=C2)C(=O)OC(C)(C)C)CC1.Cl", "output": "CNC(=O)C1=CC(OC)=CC2=C1C=CC(=O)N2CCN1CCC(NCC2=CC=C3OCCOC3=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[C:6]2[CH:7]=[CH:8][C:9]([CH2:11][N:12]([CH:20]3[CH2:25][CH2:24][N:23]([CH2:26][CH2:27][N:28]4[C:37]5[C:32](=[C:33]([C:40]([NH:42][CH3:43])=[O:41])[CH:34]=[C:35]([O:38][CH3:39])[CH:36]=5)[CH:31]=[CH:30][C:29]4=[O:44])[CH2:22][CH2:21]3)C(=O)OC(C)(C)C)=[CH:10][C:5]=2[O:4][CH2:3][CH2:2]1.[ClH:45].C(OCC)(=O)C>C(OCC)(=O)C>[ClH:45].[O:1]1[C:6]2[CH:7]=[CH:8][C:9]([CH2:11][NH:12][CH:20]3[CH2:21][CH2:22][N:23]([CH2:26][CH2:27][N:28]4[C:37]5[CH:36]=[C:35]([O:38][CH3:39])[CH:34]=[C:33]([C:40]([NH:42][CH3:43])=[O:41])[C:32]=5[CH:31]=[CH:30][C:29]4=[O:44])[CH2:24][CH2:25]3)=[CH:10][C:5]=2[O:4][CH2:3][CH2:2]1"]}
{"input": "BrC1=CC=C(Br)N=C1.CC(=O)O.CCOC(C)=O.COCC1=C(C(=O)C2=CC=CC=C2)N=CC2=C1C1=CC(O)=CC=C1N2.CS(C)=O.[K+].[OH-]", "output": "COCC1=C(C(=O)C2=CC=CC=C2)N=CC2=C1C1=CC(OC3=CC=C(Br)C=N3)=CC=C1N2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:9]1[N:10]=[CH:11][C:12]2[NH:13][C:14]3[C:19]([C:20]=2[C:21]=1[CH2:22][O:23][CH3:24])=[CH:18][C:17]([OH:25])=[CH:16][CH:15]=3)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[OH-].[K+].Br[C:29]1[CH:34]=[CH:33][C:32]([Br:35])=[CH:31][N:30]=1.C(O)(=O)C>CS(C)=O.C(OCC)(=O)C>[C:1]([C:9]1[N:10]=[CH:11][C:12]2[NH:13][C:14]3[C:19]([C:20]=2[C:21]=1[CH2:22][O:23][CH3:24])=[CH:18][C:17]([O:25][C:29]1[CH:34]=[CH:33][C:32]([Br:35])=[CH:31][N:30]=1)=[CH:16][CH:15]=3)(=[O:8])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "CC(C)OC1=CC=C(C2(C)NC(=O)NC2=O)C=C1.CC1(C2=CC=C3OCOC3=C2)C=NC=N1.CCCC1=CC(C(OCOC)(C(F)(F)F)C(F)(F)F)=CC=C1OC1=CC=CC(CCO)=C1", "output": "CCCC1=CC(C(O)(C(F)(F)F)C(F)(F)F)=CC=C1OC1=CC=CC(CCN2C(=O)NC(C)(C3=CC=C4OCOC4=C3)C2=O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:32])([F:31])[C:3]([C:12]1[CH:27]=[CH:26][C:15]([O:16][C:17]2[CH:18]=[C:19]([CH2:23][CH2:24]O)[CH:20]=[CH:21][CH:22]=2)=[C:14]([CH2:28][CH2:29][CH3:30])[CH:13]=1)([O:8]COC)[C:4]([F:7])([F:6])[F:5].[O:33]1C2C=CC(C3(C)N=CN=C3)=CC=2OC1.C[CH:49]([O:51][C:52]1[CH:57]=[CH:56][C:55]([C:58]2([CH3:65])[NH:62][C:61](=[O:63])[NH:60][C:59]2=[O:64])=[CH:54][CH:53]=1)C>>[O:51]1[C:52]2[CH:57]=[CH:56][C:55]([C:58]3([CH3:65])[NH:62][C:61](=[O:63])[N:60]([CH2:24][CH2:23][C:19]4[CH:20]=[CH:21][CH:22]=[C:17]([O:16][C:15]5[CH:26]=[CH:27][C:12]([C:3]([OH:8])([C:4]([F:5])([F:6])[F:7])[C:2]([F:31])([F:32])[F:1])=[CH:13][C:14]=5[CH2:28][CH2:29][CH3:30])[CH:18]=4)[C:59]3=[O:64])=[CH:54][C:53]=2[O:33][CH2:49]1"]}
{"input": "CCC1=CC(C(C)=O)=C(O)C=C1OCC1=CC=CC(C#N)=C1.CCO.Cl.O.[K+].[OH-]", "output": "CCC1=CC(C(C)=O)=C(O)C=C1OCC1=CC=CC(C(=O)O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:4]1[C:19]([OH:20])=[CH:18][C:7]([O:8][CH2:9][C:10]2[CH:11]=[C:12]([CH:15]=[CH:16][CH:17]=2)[C:13]#N)=[C:6]([CH2:21][CH3:22])[CH:5]=1)(=[O:3])[CH3:2].[OH-:23].[K+].C(O)C.Cl.[OH2:29]>>[C:1]([C:4]1[C:19]([OH:20])=[CH:18][C:7]([O:8][CH2:9][C:10]2[CH:11]=[C:12]([CH:15]=[CH:16][CH:17]=2)[C:13]([OH:29])=[O:23])=[C:6]([CH2:21][CH3:22])[CH:5]=1)(=[O:3])[CH3:2]"]}
{"input": "COC1=CC=CC(B(O)O)=C1F.NC1=NC(C2=CC=CC(Br)=C2)(C2=CC=NC=C2F)C2=CC=CC=C12", "output": "COC1=CC=CC(C2=CC=CC(C3(C4=CC=NC=C4F)N=C(N)C4=CC=CC=C43)=C2)=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[C:4]([C:8]2([C:18]3[CH:23]=[CH:22][N:21]=[CH:20][C:19]=3[F:24])[C:16]3[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=3)[C:10]([NH2:17])=[N:9]2)[CH:5]=[CH:6][CH:7]=1.[F:25][C:26]1[C:31]([O:32][CH3:33])=[CH:30][CH:29]=[CH:28][C:27]=1B(O)O>>[F:25][C:26]1[C:31]([O:32][CH3:33])=[CH:30][CH:29]=[CH:28][C:27]=1[C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([C:8]2([C:18]3[CH:23]=[CH:22][N:21]=[CH:20][C:19]=3[F:24])[C:16]3[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=3)[C:10]([NH2:17])=[N:9]2)[CH:3]=1"]}
{"input": "CC1=CC=CC=C1C1=NC(C)(C)CO1.CCCCCC.CCOCC.ClC1=CC(Cl)=NC=N1.[Li]CCCC", "output": "CC1(C)COC(C2=CC=CC=C2CC2=NC(Cl)=CC(Cl)=N2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH3:14])[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[C:7]1[O:8][CH2:9][C:10]([CH3:13])([CH3:12])[N:11]=1.C([Li])CCC.[Cl:20][C:21]1[CH:26]=[C:25]([Cl:27])[N:24]=[CH:23][N:22]=1>CCOCC.CCCCCC>[CH3:13][C:10]1([CH3:12])[CH2:9][O:8][C:7]([C:2]2[CH:3]=[CH:4][CH:5]=[CH:6][C:1]=2[CH2:14][C:23]2[N:24]=[C:25]([Cl:27])[CH:26]=[C:21]([Cl:20])[N:22]=2)=[N:11]1"]}
{"input": "CN(C)C(=O)C1=CC=C(OC2=CC(C(=O)O)=CC3=C2CC(C)(C)O3)C=C1F.NC(=O)C1=CC=C(N)N=C1", "output": "CN(C)C(=O)C1=CC=C(OC2=CC(C(=O)NC3=CC=C(C(N)=O)C=N3)=CC3=C2CC(C)(C)O3)C=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]([CH3:27])[C:3]([C:5]1[CH:25]=[CH:24][C:8]([O:9][C:10]2[C:15]3[CH2:16][C:17]([CH3:20])([CH3:19])[O:18][C:14]=3[CH:13]=[C:12]([C:21](O)=[O:22])[CH:11]=2)=[CH:7][C:6]=1[F:26])=[O:4].[NH2:28][C:29]1[CH:37]=[CH:36][C:32]([C:33]([NH2:35])=[O:34])=[CH:31][N:30]=1>>[CH3:1][N:2]([CH3:27])[C:3]([C:5]1[CH:25]=[CH:24][C:8]([O:9][C:10]2[C:15]3[CH2:16][C:17]([CH3:19])([CH3:20])[O:18][C:14]=3[CH:13]=[C:12]([C:21]([NH:28][C:29]3[CH:37]=[CH:36][C:32]([C:33]([NH2:35])=[O:34])=[CH:31][N:30]=3)=[O:22])[CH:11]=2)=[CH:7][C:6]=1[F:26])=[O:4]"]}
{"input": "CC(=O)O.CO.COC(OC)OC.NCCCCNC(=O)C1=CC=C(CN(CC2=NC=CN2)CC2=NC=CN2)C=C1.O=C1CCCCCC1.[BH3-]C#N.[Na+]", "output": "O=C(NCCCCNC1CCCCCC1)C1=CC=C(CN(CC2=NC=CN2)CC2=NC=CN2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH:5]=[CH:4][N:3]=[C:2]1[CH2:6][N:7]([CH2:14][C:15]1[CH:28]=[CH:27][C:18]([C:19]([NH:21][CH2:22][CH2:23][CH2:24][CH2:25][NH2:26])=[O:20])=[CH:17][CH:16]=1)[CH2:8][C:9]1[NH:10][CH:11]=[CH:12][N:13]=1.C(OC)(OC)OC.[C:36]1(=O)[CH2:42][CH2:41][CH2:40][CH2:39][CH2:38][CH2:37]1.C([BH3-])#N.[Na+]>CO.C(O)(=O)C>[NH:1]1[CH:5]=[CH:4][N:3]=[C:2]1[CH2:6][N:7]([CH2:14][C:15]1[CH:28]=[CH:27][C:18]([C:19]([NH:21][CH2:22][CH2:23][CH2:24][CH2:25][NH:26][CH:36]2[CH2:42][CH2:41][CH2:40][CH2:39][CH2:38][CH2:37]2)=[O:20])=[CH:17][CH:16]=1)[CH2:8][C:9]1[NH:13][CH:12]=[CH:11][N:10]=1"]}
{"input": "CC#N.CCN(C(C)C)C(C)C.CCOC(=O)C1=CC=C(Cl)N=C1C1=CC=CC=C1.CCOC(=O)CC(=O)C1=CC=CC=C1.ClC1=CC=CC=N1.N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O.NC1=NC(NCCNC2=CC=C(C3=NC=CN3)C(C3=CC=C(Cl)C=C3Cl)=N2)=CC=C1[N+](=O)[O-]", "output": "CCOC(=O)C1=CC=C(NCCNC2=CC=C([N+](=O)[O-])C=N2)N=C1C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O=[C:2]([C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1)[CH2:3][C:4]([O:6][CH2:7][CH3:8])=[O:5].C(C1C(=O)C(Cl)=C(Cl)C(=O)C=1C#N)#N.ClC1C=CC=CN=1.ClC1N=C(C2C=CC=CC=2)C(C(OCC)=O)=CC=1.N[C:55]1[N:60]=[C:59]([NH:61][CH2:62][CH2:63][NH:64][C:65]2[CH:70]=[CH:69]C(C3NC=CN=3)=C(C3C=CC(Cl)=CC=3Cl)[N:66]=2)[CH:58]=[CH:57][C:56]=1[N+:84]([O-:86])=[O:85]>CC#N.CCN(C(C)C)C(C)C>[N+:84]([C:56]1[CH:57]=[CH:58][C:59]([NH:61][CH2:62][CH2:63][NH:64][C:65]2[N:66]=[C:2]([C:9]3[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=3)[C:3]([C:4]([O:6][CH2:7][CH3:8])=[O:5])=[CH:69][CH:70]=2)=[N:60][CH:55]=1)([O-:86])=[O:85]"]}
{"input": "CC(=O)O.O.O=C(OCC(Cl)(Cl)Cl)N1CCC(C2=CC=C(Cl)C=C2)C(OCC2=CC=C3C=CC=CC3=C2)C1.[Zn]", "output": "ClC1=CC=C(C2CCNCC2OCC2=CC=C3C=CC=CC3=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]2[CH2:13][CH2:12][N:11](C(OCC(Cl)(Cl)Cl)=O)[CH2:10][CH:9]2[O:22][CH2:23][C:24]2[CH:33]=[CH:32][C:31]3[C:26](=[CH:27][CH:28]=[CH:29][CH:30]=3)[CH:25]=2)=[CH:4][CH:3]=1>C(O)(=O)C.O.[Zn]>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]2[CH2:13][CH2:12][NH:11][CH2:10][CH:9]2[O:22][CH2:23][C:24]2[CH:33]=[CH:32][C:31]3[C:26](=[CH:27][CH:28]=[CH:29][CH:30]=3)[CH:25]=2)=[CH:4][CH:3]=1"]}
{"input": "CC(C)(C)OC(=O)C1=C(N=C=O)C2=CC(C(F)(F)F)=CC=C2N1C(=O)OCC1=CC=CC=C1.CCOC(C)=O.COC(=O)C1=CSC=C1N.FC(F)(F)C1=CC=CC=C1", "output": "COC(=O)C1=CSC=C1NC(=O)NC1=C(C(=O)OC(C)(C)C)N(C(=O)OCC2=CC=CC=C2)C2=CC=C(C(F)(F)F)C=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([C:8]1[N:9]([C:24]([O:26][CH2:27][C:28]2[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=2)=[O:25])[C:10]2[C:15]([C:16]=1[N:17]=[C:18]=[O:19])=[CH:14][C:13]([C:20]([F:23])([F:22])[F:21])=[CH:12][CH:11]=2)=[O:7])([CH3:4])([CH3:3])[CH3:2].[CH3:34][O:35][C:36]([C:38]1[C:42]([NH2:43])=[CH:41][S:40][CH:39]=1)=[O:37].C(OCC)(=O)C>FC(C1C=CC=CC=1)(F)F>[C:1]([O:5][C:6]([C:8]1[N:9]([C:24]([O:26][CH2:27][C:28]2[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=2)=[O:25])[C:10]2[C:15]([C:16]=1[NH:17][C:18]([NH:43][C:42]1[C:38]([C:36]([O:35][CH3:34])=[O:37])=[CH:39][S:40][CH:41]=1)=[O:19])=[CH:14][C:13]([C:20]([F:23])([F:22])[F:21])=[CH:12][CH:11]=2)=[O:7])([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "CC(=O)N1C=C(C2=CC=CC=C2)N(CC(=O)O)C(=O)C1C(C)C.CCN=C=NCCCN(C)C.CCOC(C)=O.CN1CCOCC1.Cl.ClCCl.N[C@H](CO)CC1=CC=CC=C1.OC1=CC=CC2=C1N=NN2", "output": "CC(=O)N1C=C(C2=CC=CC=C2)N(CC(=O)N[C@H](CO)CC2=CC=CC=C2)C(=O)C1C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CN1CCOCC1.OC1C2N=NNC=2C=CC=1.[NH2:18][C@H:19]([CH2:27][OH:28])[CH2:20][C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1.[C:29]([N:32]1[CH:37]=[C:36]([C:38]2[CH:43]=[CH:42][CH:41]=[CH:40][CH:39]=2)[N:35]([CH2:44][C:45](O)=[O:46])[C:34](=[O:48])[CH:33]1[CH:49]([CH3:51])[CH3:50])(=[O:31])[CH3:30].Cl.CN(C)CCCN=C=NCC>C(Cl)Cl.C(OCC)(=O)C>[C:29]([N:32]1[CH:37]=[C:36]([C:38]2[CH:43]=[CH:42][CH:41]=[CH:40][CH:39]=2)[N:35]([CH2:44][C:45]([NH:18][C@@H:19]([CH2:20][C:21]2[CH:22]=[CH:23][CH:24]=[CH:25][CH:26]=2)[CH2:27][OH:28])=[O:46])[C:34](=[O:48])[CH:33]1[CH:49]([CH3:51])[CH3:50])(=[O:31])[CH3:30]"]}
{"input": "CCOC(=O)C(=O)OCC.CNCC1NC2=CC=CC=C2N2CCC3=CC=CC1=C32.ClCCl", "output": "CC1=C2C(=CC(=O)C1=O)N1C=CN=CC1=C1CCCC3=C1N2C=C3", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][NH:2][CH2:3][CH:4]1[C:10]2[CH:11]=[CH:12][CH:13]=[C:14]3[CH2:15][CH2:16][N:8]([C:9]=23)[C:7]2[CH:17]=[CH:18]C=[CH:20][C:6]=2[NH:5]1.[C:21]([O:28]CC)(=O)[C:22]([O:24]CC)=O.Cl[CH2:32]Cl>>[CH3:18][C:17]1[C:22](=[O:24])[C:21](=[O:28])[CH:20]=[C:6]2[N:5]3[CH:32]=[CH:1][N:2]=[CH:3][C:4]3=[C:10]3[CH2:11][CH2:12][CH2:13][C:14]4[CH:15]=[CH:16][N:8]([C:9]=43)[C:7]=12"]}
{"input": "C=O.CC1=CC(=O)NC(=O)N1.[Na+].[OH-]", "output": "CC1=NC(O)=NC(O)=C1CO", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[NH:7][C:6](=[O:8])[NH:5][C:4](=[O:9])[CH:3]=1.[OH-:10].[Na+].[CH2:12]=O>>[OH:10][CH2:12][C:3]1[C:4]([OH:9])=[N:5][C:6]([OH:8])=[N:7][C:2]=1[CH3:1]"]}
{"input": "C1CCOC1.COC(=O)[C@@H]1COC(=O)N1C1=NC(C2=CC=C(Br)C=C2)=CS1.[BH4-].[Li+]", "output": "O=C1OC[C@@H](CO)N1C1=NC(C2=CC=C(Br)C=C2)=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[N:9]=[C:10]([N:13]3[C@H:17]([C:18](OC)=[O:19])[CH2:16][O:15][C:14]3=[O:22])[S:11][CH:12]=2)=[CH:4][CH:3]=1.[BH4-].[Li+]>O1CCCC1>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[N:9]=[C:10]([N:13]3[C@H:17]([CH2:18][OH:19])[CH2:16][O:15][C:14]3=[O:22])[S:11][CH:12]=2)=[CH:4][CH:3]=1"]}
{"input": "CCN(C(C)C)C(C)C.ClCCl.ClP(Cl)(Cl)(Cl)Cl.NC1=CC=CC2=CC=CN=C12.NC1=CC=CC=C1.O=S(=O)(O)Cl", "output": "O=S(=O)(NC1=CC=CC=C1)NC1=CC=CC2=CC=CN=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[S:2]([OH:5])(=O)=[O:3].[NH2:6][C:7]1[CH:8]=[CH:9][CH:10]=[C:11]2[C:16]=1[N:15]=[CH:14][CH:13]=[CH:12]2.P(Cl)(Cl)(Cl)(Cl)Cl.[NH2:23][C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1.CCN(C(C)C)C(C)C>C(Cl)Cl>[C:24]1([NH:23][S:2]([NH:6][C:7]2[CH:8]=[CH:9][CH:10]=[C:11]3[C:16]=2[N:15]=[CH:14][CH:13]=[CH:12]3)(=[O:5])=[O:3])[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1"]}
{"input": "CC(=O)CC1CCCCC1=O.NC1=CC=C(C(=O)O)C=C1", "output": "CC1CC2CCCCC2N1C1=CC=C(C(=O)O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O=[C:2]([CH3:11])[CH2:3][CH:4]1[CH2:9][CH2:8][CH2:7][CH2:6][C:5]1=O.[NH2:12][C:13]1[CH:21]=[CH:20][C:16]([C:17]([OH:19])=[O:18])=[CH:15][CH:14]=1>>[CH3:11][CH:2]1[CH2:3][CH:4]2[CH:5]([CH2:6][CH2:7][CH2:8][CH2:9]2)[N:12]1[C:13]1[CH:21]=[CH:20][C:16]([C:17]([OH:19])=[O:18])=[CH:15][CH:14]=1"]}
{"input": "C1=CC=CC=C1.CCCCS(=O)(=O)Cl.CCN(CC)CC.CNC(=O)OC1=CC=C(N)C(C)=C1", "output": "CCCCS(=O)(=O)NC1=CC=C(OC(=O)NC)C=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([S:5](Cl)(=[O:7])=[O:6])[CH2:2][CH2:3][CH3:4].[CH3:9][NH:10][C:11](=[O:21])[O:12][C:13]1[CH:18]=[CH:17][C:16]([NH2:19])=[C:15]([CH3:20])[CH:14]=1.C(N(CC)CC)C>C1C=CC=CC=1>[CH3:9][NH:10][C:11](=[O:21])[O:12][C:13]1[CH:18]=[CH:17][C:16]([NH:19][S:5]([CH2:1][CH2:2][CH2:3][CH3:4])(=[O:7])=[O:6])=[C:15]([CH3:20])[CH:14]=1"]}
{"input": "CC(=O)N(C)C.CC(C)(C)OC(=O)NC1CC1C1=CC=CC=C1OS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1.CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.ClCCl.O=C(O)C(F)(F)F.O=C(O)CC1=CC=C2OCOC2=C1", "output": "O=C(CC1=CC=C2OCOC2=C1)N[C@H]1C[C@@H]1C1=CC=CC=C1OS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:31])([F:30])[C:3]1[CH:8]=[CH:7][C:6]([S:9]([O:12][C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=2[CH:19]2[CH2:21][CH:20]2[NH:22][C:23](OC(C)(C)C)=[O:24])(=[O:11])=[O:10])=[CH:5][CH:4]=1.FC(F)(F)C(O)=O.C(N(CC)CC)C.[CH2:46]1[O:50][C:49]2[CH:51]=[C:52]([CH2:55]C(O)=O)[CH:53]=[CH:54][C:48]=2[O:47]1.C(N=C=NCCCN(C)C)C>C(Cl)Cl.CN(C)C1C=CN=CC=1.CN(C)C(=O)C>[F:31][C:2]([F:1])([F:30])[C:3]1[CH:8]=[CH:7][C:6]([S:9]([O:12][C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=2[C@H:19]2[CH2:21][C@@H:20]2[NH:22][C:23](=[O:24])[CH2:55][C:52]2[CH:53]=[CH:54][C:48]3[O:47][CH2:46][O:50][C:49]=3[CH:51]=2)(=[O:10])=[O:11])=[CH:5][CH:4]=1"]}
{"input": "CC(=O)O.COC(=O)C(=[N+]=[N-])C1=CC=C(Cl)C(Cl)=C1.ClCCl.O.SC1CCCC1.[Rh]", "output": "COC(=O)C(SC1CCCC1)C1=CC=C(Cl)C(Cl)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:15])[C:4](=[N+]=[N-])[C:5]1[CH:10]=[CH:9][C:8]([Cl:11])=[C:7]([Cl:12])[CH:6]=1.[CH:16]1([SH:21])[CH2:20][CH2:19][CH2:18][CH2:17]1.O>ClCCl.CC(O)=O.CC(O)=O.CC(O)=O.CC(O)=O.[Rh].[Rh]>[CH3:1][O:2][C:3](=[O:15])[CH:4]([S:21][CH:16]1[CH2:20][CH2:19][CH2:18][CH2:17]1)[C:5]1[CH:10]=[CH:9][C:8]([Cl:11])=[C:7]([Cl:12])[CH:6]=1"]}
{"input": "CC(=O)Cl.CCN(CC)CC.CN(C)C1=CC=CC=N1.COC(=O)COC1=CC=CC(NC2CCC3=CC=C(C4=CC=CC(F)=C4)C=C32)=C1.ClCCl", "output": "COC(=O)COC1=CC=CC(N(C(C)=O)C2CCC3=CC=C(C4=CC=CC(F)=C4)C=C32)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([C:8]2[CH:16]=[C:15]3[C:11]([CH2:12][CH2:13][CH:14]3[NH:17][C:18]3[CH:19]=[C:20]([CH:27]=[CH:28][CH:29]=3)[O:21][CH2:22][C:23]([O:25][CH3:26])=[O:24])=[CH:10][CH:9]=2)[CH:5]=[CH:6][CH:7]=1.CN(C1C=CC=CN=1)C.[C:39](Cl)(=[O:41])[CH3:40].C(N(CC)CC)C>ClCCl>[F:1][C:2]1[CH:3]=[C:4]([C:8]2[CH:16]=[C:15]3[C:11]([CH2:12][CH2:13][CH:14]3[N:17]([C:18]3[CH:19]=[C:20]([CH:27]=[CH:28][CH:29]=3)[O:21][CH2:22][C:23]([O:25][CH3:26])=[O:24])[C:39](=[O:41])[CH3:40])=[CH:10][CH:9]=2)[CH:5]=[CH:6][CH:7]=1"]}
{"input": "N#CC1(C(=O)O)CC1.NC1=CC=C(CCCCCCCOCC2=CC=CC=C2)C=C1", "output": "N#CC1(C(=O)NC2=CC=C(CCCCCCCOCC3=CC=CC=C3)C=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][C:16]1[CH:22]=[CH:21][C:19]([NH2:20])=[CH:18][CH:17]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:23]([C:25]1([C:28](O)=[O:29])[CH2:27][CH2:26]1)#[N:24]>>[CH2:1]([O:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][C:16]1[CH:17]=[CH:18][C:19]([NH:20][C:28]([C:25]2([C:23]#[N:24])[CH2:27][CH2:26]2)=[O:29])=[CH:21][CH:22]=1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "CC1=CC=C(S(=O)(=O)O)C=C1.CC1=CC=CC=C1.CCOCC.COC(=O)C1=CC(C=O)=C(Cl)N=C1C(=O)OC.O.OCCO", "output": "COC(=O)C1=CC(C2OCCO2)=C(Cl)N=C1C(=O)OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([OH:4])[CH2:2][OH:3].O.C1(C)C=CC(S(O)(=O)=O)=CC=1.[Cl:17][C:18]1[N:23]=[C:22]([C:24]([O:26][CH3:27])=[O:25])[C:21]([C:28]([O:30][CH3:31])=[O:29])=[CH:20][C:19]=1[CH:32]=O.C1(C)C=CC=CC=1>CCOCC>[Cl:17][C:18]1[N:23]=[C:22]([C:24]([O:26][CH3:27])=[O:25])[C:21]([C:28]([O:30][CH3:31])=[O:29])=[CH:20][C:19]=1[CH:32]1[O:4][CH2:1][CH2:2][O:3]1"]}
{"input": "COC1=CC=CC=C1N1CCN(C2CC=C(C3=CNC4=CC=C(F)C=C34)CC2)CC1.FC1=CC=C2NC=C(C3CCC4(CC3)OCCO4)C2=C1", "output": "COC1=CC=CC=C1N1CCN(C2CCC(C3=CNC4=CC=C(F)C=C34)CC2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O1C2(CCC(C3C4C(=CC=C(F)C=4)NC=3)CC2)OCC1.[F:21][C:22]1[CH:23]=[C:24]2[C:28](=[CH:29][CH:30]=1)[NH:27][CH:26]=[C:25]2[C:31]1[CH2:36][CH2:35][CH:34]([N:37]2[CH2:42][CH2:41][N:40]([C:43]3[CH:48]=[CH:47][CH:46]=[CH:45][C:44]=3[O:49][CH3:50])[CH2:39][CH2:38]2)[CH2:33][CH:32]=1>>[F:21][C:22]1[CH:23]=[C:24]2[C:28](=[CH:29][CH:30]=1)[NH:27][CH:26]=[C:25]2[CH:31]1[CH2:36][CH2:35][CH:34]([N:37]2[CH2:38][CH2:39][N:40]([C:43]3[CH:48]=[CH:47][CH:46]=[CH:45][C:44]=3[O:49][CH3:50])[CH2:41][CH2:42]2)[CH2:33][CH2:32]1"]}
{"input": "C1=CC=C([SnH](C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC#N.CC(=O)C1=CC=C(N=NC(C(N)=O)=C2NC(C)(C)CC3=CC=CC=C23)C=C1.CC1=CC=CC=C1C", "output": "CC(=O)C1=CC=C(N=NC(C(N)=O)C2NC(C)(C)CC3=CC=CC=C32)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1(C)C(C)=CC=CC=1.C1([SnH](C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[C:28]([C:31]1[CH:36]=[CH:35][C:34]([N:37]=[N:38][C:39](=[C:43]2[C:52]3[C:47](=[CH:48][CH:49]=[CH:50][CH:51]=3)[CH2:46][C:45]([CH3:54])([CH3:53])[NH:44]2)[C:40]([NH2:42])=[O:41])=[CH:33][CH:32]=1)(=[O:30])[CH3:29]>C(#N)C>[C:28]([C:31]1[CH:32]=[CH:33][C:34]([N:37]=[N:38][CH:39]([CH:43]2[C:52]3[C:47](=[CH:48][CH:49]=[CH:50][CH:51]=3)[CH2:46][C:45]([CH3:54])([CH3:53])[NH:44]2)[C:40]([NH2:42])=[O:41])=[CH:35][CH:36]=1)(=[O:30])[CH3:29]"]}
{"input": "C#CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(C)=O.CC(=O)O.CO.[BH4-].[Na+]", "output": "C#CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(C)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH2:3][C@@:4]12[C@@H:20]([C:21](=[O:23])[CH3:22])[CH2:19][CH2:18][C@H:17]1[C@H:16]1[C@@H:7]([C@:8]3([CH3:25])[C:13]([CH2:14][CH2:15]1)=[CH:12][C:11](=[O:24])[CH2:10][CH2:9]3)[CH2:6][CH2:5]2)#[CH:2].[BH4-].[Na+].C(O)(=O)C>CO>[C:1]([CH2:3][C@@:4]12[C@@H:20]([CH:21]([OH:23])[CH3:22])[CH2:19][CH2:18][C@H:17]1[C@H:16]1[C@@H:7]([C@:8]3([CH3:25])[C:13]([CH2:14][CH2:15]1)=[CH:12][C:11](=[O:24])[CH2:10][CH2:9]3)[CH2:6][CH2:5]2)#[CH:2]"]}
{"input": "CC(Cl)OC(=O)Cl.CC1=CC=CC=C1.CCN(C(C)C)C(C)C.C[C@H](OC1=CC=C(Cl)C=N1)[C@H]1CN(CC2=CC=CC=C2)C[C@@H]1C1=CC=C(F)C=C1", "output": "C[C@H](OC1=CC=C(Cl)C=N1)[C@H]1CNC[C@@H]1C1=CC=C(F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([N:8]1[CH2:12][C@H:11]([C:13]2[CH:18]=[CH:17][C:16]([F:19])=[CH:15][CH:14]=2)[C@@H:10]([C@@H:20]([O:22][C:23]2[CH:28]=[CH:27][C:26]([Cl:29])=[CH:25][N:24]=2)[CH3:21])[CH2:9]1)C1C=CC=CC=1.ClC(OC(Cl)C)=O.CCN(C(C)C)C(C)C>C1(C)C=CC=CC=1>[Cl:29][C:26]1[CH:27]=[CH:28][C:23]([O:22][C@H:20]([C@@H:10]2[C@@H:11]([C:13]3[CH:14]=[CH:15][C:16]([F:19])=[CH:17][CH:18]=3)[CH2:12][NH:8][CH2:9]2)[CH3:21])=[N:24][CH:25]=1"]}
{"input": "CC1=CC(C)=CC(C2=C(CCN)C3=CC(O)=CC=C3N2)=C1.CCC(C(=O)O)C1=CC=C(OCC2=CC=CC=C2)C=C1.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.ClCCl.ON1N=NC2=CC=CC=C21", "output": "CC1=CC(C)=CC(C2=C(CCNC(=O)CCCC3=CC=C(OCC4=CC=CC=C4)C=C3)C3=CC(O)=CC=C3N2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9]1[CH:14]=[CH:13][C:12]([CH:15](CC)C(O)=O)=[CH:11][CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[OH:21]N1C2C=CC=CC=2N=N1.Cl.CN(C)[CH2:34][CH2:35][CH2:36]N=C=NCC.[NH2:43][CH2:44][CH2:45][C:46]1[C:54]2[C:49](=[CH:50][CH:51]=[C:52]([OH:55])[CH:53]=2)[NH:48][C:47]=1[C:56]1[CH:61]=[C:60]([CH3:62])[CH:59]=[C:58]([CH3:63])[CH:57]=1>C(Cl)Cl.CN(C)C=O>[CH2:1]([O:8][C:9]1[CH:10]=[CH:11][C:12]([CH2:15][CH2:36][CH2:35][C:34]([NH:43][CH2:44][CH2:45][C:46]2[C:54]3[C:49](=[CH:50][CH:51]=[C:52]([OH:55])[CH:53]=3)[NH:48][C:47]=2[C:56]2[CH:57]=[C:58]([CH3:63])[CH:59]=[C:60]([CH3:62])[CH:61]=2)=[O:21])=[CH:13][CH:14]=1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "C1=NCCO1.C1CCOC1.CN(C)C=O.O=C(O)C1=CC(F)=CC=C1F.[Li]C(C)CC", "output": "O=C1OC(O)C2=C(F)C=CC(F)=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]1CCN=[CH:2]1.[F:6][C:7]1[CH:15]=[CH:14][C:13]([F:16])=[CH:12][C:8]=1[C:9]([OH:11])=[O:10].[Li]C(CC)C.CN(C=O)C>C1COCC1>[F:6][C:7]1[CH:15]=[CH:14][C:13]([F:16])=[C:12]2[C:8]=1[CH:9]([OH:11])[O:10][C:2]2=[O:1]"]}
{"input": "CCOC1=CC=CC=C1.[Cl-].[Na+].[O-]CCCC1=CN(C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=N1", "output": "C1=CC=C(OCCOCCCC2=CNC=N2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1(C(C2C=CC=CC=2)(C2C=CC=CC=2)[N:8]2[CH:12]=[C:11]([CH2:13][CH2:14][CH2:15][O-:16])[N:10]=[CH:9]2)C=CC=CC=1.[Na+].[Cl-].[O:31]([CH2:38][CH3:39])[C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1>>[O:31]([CH2:38][CH2:39][O:16][CH2:15][CH2:14][CH2:13][C:11]1[N:10]=[CH:9][NH:8][CH:12]=1)[C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1"]}
{"input": "CC(C)C[Al+]CC(C)C.CC1=CC=CC=C1.CCCCCCCCCCCCCCCCNC1=CC=C(C#N)C=C1.CO.ClCCl.[H-]", "output": "CCCCCCCCCCCCCCCCNC1=CC=C(C=O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].C([Al+]CC(C)C)C(C)C.[CH2:11]([NH:27][C:28]1[CH:35]=[CH:34][C:31]([C:32]#N)=[CH:30][CH:29]=1)[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH3:26].C[OH:37]>C1(C)C=CC=CC=1.ClCCl>[CH2:11]([NH:27][C:28]1[CH:35]=[CH:34][C:31]([CH:32]=[O:37])=[CH:30][CH:29]=1)[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH3:26]"]}
{"input": "BrB(Br)Br.CCOC(=O)C1=C(C(F)(F)F)N(C2=CC=CC(C3=CC(F)=CC=C3OC)=N2)N=C1.ClCCl", "output": "CCOC(=O)C1=C(C(F)(F)F)N(C2=CC=CC(C3=CC(F)=CC=C3O)=N2)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[CH:4][C:5]([O:28]C)=[C:6]([C:8]2[N:13]=[C:12]([N:14]3[C:18]([C:19]([F:22])([F:21])[F:20])=[C:17]([C:23]([O:25][CH2:26][CH3:27])=[O:24])[CH:16]=[N:15]3)[CH:11]=[CH:10][CH:9]=2)[CH:7]=1.B(Br)(Br)Br>C(Cl)Cl>[F:1][C:2]1[CH:3]=[CH:4][C:5]([OH:28])=[C:6]([C:8]2[N:13]=[C:12]([N:14]3[C:18]([C:19]([F:22])([F:21])[F:20])=[C:17]([C:23]([O:25][CH2:26][CH3:27])=[O:24])[CH:16]=[N:15]3)[CH:11]=[CH:10][CH:9]=2)[CH:7]=1"]}
{"input": "CC(=O)N(C)C.COC1=CC=C(O)C=C1.O=CC1=CC=C(F)C(F)=C1", "output": "COC1=CC=C(OC2=CC=C(C=O)C=C2F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([OH:9])=[CH:5][CH:4]=1.[F:10][C:11]1[CH:12]=[C:13]([CH:16]=[CH:17][C:18]=1F)[CH:14]=[O:15]>CC(N(C)C)=O>[F:10][C:11]1[CH:12]=[C:13]([CH:16]=[CH:17][C:18]=1[O:9][C:6]1[CH:7]=[CH:8][C:3]([O:2][CH3:1])=[CH:4][CH:5]=1)[CH:14]=[O:15]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)[C-]2C=CC=C2)C=C1.C1COCCO1.COC1=NC=C(B2OC(C)(C)C(C)(C)O2)C=C1N.C[C@@H]1CN(CC2=NN=C(C3=CC(Br)=CC4=C3C=NN4C)O2)C[C@H](C)O1.Cl[Pd]Cl.O.O=P([O-])([O-])[O-].[Fe+2].[K+]", "output": "COC1=NC=C(C2=CC(C3=NN=C(CN4C[C@@H](C)O[C@@H](C)C4)O3)=C3C=NN(C)C3=C2)C=C1N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:10]=[C:9]2[C:5]([CH:6]=[N:7][N:8]2[CH3:11])=[C:4]([C:12]2[O:13][C:14]([CH2:17][N:18]3[CH2:23][C@H:22]([CH3:24])[O:21][C@H:20]([CH3:25])[CH2:19]3)=[N:15][N:16]=2)[CH:3]=1.[CH3:26][O:27][C:28]1[C:33]([NH2:34])=[CH:32][C:31](B2OC(C)(C)C(C)(C)O2)=[CH:30][N:29]=1.P([O-])([O-])([O-])=O.[K+].[K+].[K+].O1CCOCC1>[Pd](Cl)Cl.C1(P(C2C=CC=CC=2)[C-]2C=CC=C2)C=CC=CC=1.[C-]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=C1.[Fe+2].O>[CH3:25][C@H:20]1[O:21][C@@H:22]([CH3:24])[CH2:23][N:18]([CH2:17][C:14]2[O:13][C:12]([C:4]3[CH:3]=[C:2]([C:31]4[CH:32]=[C:33]([NH2:34])[C:28]([O:27][CH3:26])=[N:29][CH:30]=4)[CH:10]=[C:9]4[C:5]=3[CH:6]=[N:7][N:8]4[CH3:11])=[N:16][N:15]=2)[CH2:19]1"]}
{"input": "C1=CC=CC=C1.CCOP(=O)([O-])OCC.ClC1=CC=NC=C1", "output": "CCOP(=O)(CC1=CC=NC=C1)OCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[P:1]([O-:9])([O:6][CH2:7][CH3:8])([O:3][CH2:4][CH3:5])=O.Cl[C:11]1[CH:16]=[CH:15][N:14]=[CH:13][CH:12]=1.[CH:17]1C=CC=CC=1>>[N:14]1[CH:15]=[CH:16][C:11]([CH2:17][P:1](=[O:9])([O:3][CH2:4][CH3:5])[O:6][CH2:7][CH3:8])=[CH:12][CH:13]=1"]}
{"input": "CC1=CC(C(=O)O)=CC=C1N.CCOC(C)=O.I[Cu]I.O.O=N[O-].O=S(=O)(O)O.[I-].[K+].[Na+]", "output": "CC1=CC(C(=O)O)=CC=C1I", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][C:10]=1N)[C:5]([OH:7])=[O:6].S(=O)(=O)(O)O.N([O-])=O.[Na+].[I-:21].[K+]>O.C(OCC)(=O)C.[Cu](I)I>[CH3:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][C:10]=1[I:21])[C:5]([OH:7])=[O:6]"]}
{"input": "CCO.CCOC(=O)NC1=CC=CC(CN2N=C(C(N)=S)C=CC2=O)=C1.O=C(CBr)C1=CC=C(N2CCCC2)C=C1", "output": "CCOC(=O)NC1=CC=CC(CN2N=C(C3=NC(C4=CC=C(N5CCCC5)C=C4)=CS3)C=CC2=O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4](=[O:23])[NH:5][C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([CH2:12][N:13]2[C:18](=[O:19])[CH:17]=[CH:16][C:15]([C:20](=[S:22])[NH2:21])=[N:14]2)[CH:7]=1)[CH3:2].[CH2:24]1[CH2:28][N:27]([C:29]2[CH:34]=[CH:33][C:32]([C:35]([CH2:37]Br)=O)=[CH:31][CH:30]=2)[CH2:26][CH2:25]1>CCO>[CH2:1]([O:3][C:4](=[O:23])[NH:5][C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([CH2:12][N:13]2[C:18](=[O:19])[CH:17]=[CH:16][C:15]([C:20]3[S:22][CH:37]=[C:35]([C:32]4[CH:33]=[CH:34][C:29]([N:27]5[CH2:28][CH2:24][CH2:25][CH2:26]5)=[CH:30][CH:31]=4)[N:21]=3)=[N:14]2)[CH:7]=1)[CH3:2]"]}
{"input": "CI.CN(C)C=O.O.O=C(NCC1=CC=C(Cl)C=C1)C1=CN=C2C(F)=CC(CN3CCOCC3)=CC2=C1O.O=C([O-])[O-].[K+]", "output": "CN1C=C(C(=O)NCC2=CC=C(Cl)C=C2)C(=O)C2=CC(CN3CCOCC3)=CC(F)=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:30]=[CH:29][C:5]([CH2:6][NH:7][C:8]([C:10]2[CH:11]=[N:12][C:13]3[C:18]([C:19]=2[OH:20])=[CH:17][C:16]([CH2:21][N:22]2[CH2:27][CH2:26][O:25][CH2:24][CH2:23]2)=[CH:15][C:14]=3[F:28])=[O:9])=[CH:4][CH:3]=1.[C:31]([O-])([O-])=O.[K+].[K+].CI.O>CN(C=O)C>[Cl:1][C:2]1[CH:30]=[CH:29][C:5]([CH2:6][NH:7][C:8]([C:10]2[C:19](=[O:20])[C:18]3[C:13](=[C:14]([F:28])[CH:15]=[C:16]([CH2:21][N:22]4[CH2:27][CH2:26][O:25][CH2:24][CH2:23]4)[CH:17]=3)[N:12]([CH3:31])[CH:11]=2)=[O:9])=[CH:4][CH:3]=1"]}
{"input": "C1=CC=NC=C1.C1CCOC1.CC1=NC(NC(=O)NC(=O)C2CCOC2)=CC=C1OC1=CC=NC(C2=CN(C)N=C2)=C1.ClCCCl.O=C(Cl)C(=O)Cl", "output": "CC1=NC(NC(=O)NC(=O)C2CC(C)(C)C2)=CC=C1OC1=CC=NC(C2=CN(C)N=C2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[N:7]=[C:6]([NH:8][C:9]([NH:11][C:12]([CH:14]2[CH2:18]CO[CH2:15]2)=[O:13])=[O:10])[CH:5]=[CH:4][C:3]=1[O:19][C:20]1[CH:25]=[CH:24][N:23]=[C:22]([C:26]2[CH:27]=[N:28][N:29]([CH3:31])[CH:30]=2)[CH:21]=1.[C:32](Cl)(=O)C(Cl)=O.N1C=CC=CC=1.Cl[CH2:45][CH2:46]Cl>C1COCC1>[CH3:32][C:45]1([CH3:46])[CH2:15][CH:14]([C:12]([NH:11][C:9](=[O:10])[NH:8][C:6]2[CH:5]=[CH:4][C:3]([O:19][C:20]3[CH:25]=[CH:24][N:23]=[C:22]([C:26]4[CH:27]=[N:28][N:29]([CH3:31])[CH:30]=4)[CH:21]=3)=[C:2]([CH3:1])[N:7]=2)=[O:13])[CH2:18]1"]}
{"input": "CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H](NC(=O)OCC2=CC=CC=C2)CC1.CI.CN(C)C=O.[Cl-].[H-].[NH4+].[Na+]", "output": "CN(C(=O)OCC1=CC=CC=C1)[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[CH2:3]([O:10][C:11](=[O:27])[NH:12][C@H:13]1[CH2:18][CH2:17][C@H:16]([O:19][Si:20]([C:23]([CH3:26])([CH3:25])[CH3:24])([CH3:22])[CH3:21])[CH2:15][CH2:14]1)[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.I[CH3:29].[NH4+].[Cl-]>CN(C=O)C>[CH2:3]([O:10][C:11](=[O:27])[N:12]([C@H:13]1[CH2:18][CH2:17][C@H:16]([O:19][Si:20]([C:23]([CH3:24])([CH3:26])[CH3:25])([CH3:21])[CH3:22])[CH2:15][CH2:14]1)[CH3:29])[C:4]1[CH:5]=[CH:6][CH:7]=[CH:8][CH:9]=1"]}
{"input": "CC(O)C(=NO)C1=CC=C(F)C(F)=C1.CCOCC.[Al+3].[H-].[Li+]", "output": "CC(O)C(N)C1=CC=C(F)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([C:9](=[N:13]O)[CH:10]([OH:12])[CH3:11])[CH:5]=[CH:6][C:7]=1[F:8].[H-].[H-].[H-].[H-].[Li+].[Al+3].CCOCC>>[NH2:13][CH:9]([C:4]1[CH:5]=[CH:6][C:7]([F:8])=[C:2]([F:1])[CH:3]=1)[CH:10]([OH:12])[CH3:11]"]}
{"input": "C#CC1CCCCC1.CC1=CC=C(S(=O)(=O)OC2=CC=CC(C(F)(F)F)=C2)C=C1.CCCCCCC", "output": "FC(F)(F)C1=CC=CC(C#CC2CCCCC2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:21])([F:20])[C:3]1[CH:4]=[C:5](OS(C2C=CC(C)=CC=2)(=O)=O)[CH:6]=[CH:7][CH:8]=1.[C:22]([CH:24]1[CH2:29][CH2:28][CH2:27][CH2:26][CH2:25]1)#[CH:23]>CCCCCCC>[CH:24]1([C:22]#[C:23][C:5]2[CH:6]=[CH:7][CH:8]=[C:3]([C:2]([F:1])([F:20])[F:21])[CH:4]=2)[CH2:29][CH2:28][CH2:27][CH2:26][CH2:25]1"]}
{"input": "CCCCCCCCCCCC(O)N1C(=O)C2=C(N=CN2C)N(C)C1=O.CCN(CC)CC.CS(C)=O.ClCCl.O.O=C(Cl)C(=O)Cl", "output": "CCCCCCCCCCCC(=O)N1C(=O)C2=C(N=CN2C)N(C)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(Cl)(=O)C(Cl)=O.CS(C)=O.[OH:11][CH:12]([N:24]1[C:33](=[O:34])[C:32]2[N:31]([CH3:35])[CH:30]=[N:29][C:28]=2[N:27]([CH3:36])[C:25]1=[O:26])[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH3:23].C(N(CC)CC)C>ClCCl.O>[O:11]=[C:12]([N:24]1[C:33](=[O:34])[C:32]2[N:31]([CH3:35])[CH:30]=[N:29][C:28]=2[N:27]([CH3:36])[C:25]1=[O:26])[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH3:23]"]}
{"input": "NNC(N)=S.O=CC=CC1=CC=CC(O)=C1", "output": "NC(=S)NN=CC=CC1=CC=CC(O)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:3]=[C:4]([CH:9]=[CH:10][CH:11]=1)[CH:5]=[CH:6][CH:7]=O.[NH2:12][NH:13][C:14]([NH2:16])=[S:15]>>[OH:1][C:2]1[CH:3]=[C:4]([CH:9]=[CH:10][CH:11]=1)[CH:5]=[CH:6][CH:7]=[N:12][NH:13][C:14]([NH2:16])=[S:15]"]}
{"input": "CC(C)(N)C(F)(F)F.CCN(C(C)C)C(C)C.ClCCl.O=C(Cl)OC1=CC=C([N+](=O)[O-])C=C1.O=C([O-])O.[Na+]", "output": "CC(C)(NC(=O)OC1=CC=C([N+](=O)[O-])C=C1)C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:8])([F:7])[C:3]([NH2:6])([CH3:5])[CH3:4].Cl[C:10]([O:12][C:13]1[CH:18]=[CH:17][C:16]([N+:19]([O-:21])=[O:20])=[CH:15][CH:14]=1)=[O:11].C(N(C(C)C)CC)(C)C.C(=O)([O-])O.[Na+]>ClCCl>[F:1][C:2]([F:8])([F:7])[C:3]([NH:6][C:10](=[O:11])[O:12][C:13]1[CH:14]=[CH:15][C:16]([N+:19]([O-:21])=[O:20])=[CH:17][CH:18]=1)([CH3:5])[CH3:4]"]}
{"input": "C=CCC1=C(OCC(=O)O)C=CC=C1C(F)(F)F.O=S(Cl)Cl", "output": "C=CCC1=C(OCC(=O)Cl)C=CC=C1C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:4]1[C:14]([C:15]([F:18])([F:17])[F:16])=[CH:13][CH:12]=[CH:11][C:5]=1[O:6][CH2:7][C:8](O)=[O:9])[CH:2]=[CH2:3].S(Cl)([Cl:21])=O>>[CH2:1]([C:4]1[C:14]([C:15]([F:18])([F:17])[F:16])=[CH:13][CH:12]=[CH:11][C:5]=1[O:6][CH2:7][C:8]([Cl:21])=[O:9])[CH:2]=[CH2:3]"]}
{"input": "CCN(CC)CC.CN(C)C=O.CO.COC(=O)C1=C(OC(=O)C2=CC=CC=C2)C(=O)N2CCCCC(Br)C2=N1.C[C@@H](N)C1=CC=CC=C1.O", "output": "COC(=O)C1=C(O)C(=O)N2CCCCC(N[C@H](C)C3=CC=CC=C3)C2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:9][C:10]1[C:21](=[O:22])[N:14]2[CH2:15][CH2:16][CH2:17][CH2:18][CH:19](Br)[C:13]2=[N:12][C:11]=1[C:23]([O:25][CH3:26])=[O:24])(=O)C1C=CC=CC=1.[C:27]1([C@H:33]([NH2:35])[CH3:34])[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1.C(N(CC)CC)C>CN(C)C=O.CO.O>[OH:9][C:10]1[C:21](=[O:22])[N:14]2[CH2:15][CH2:16][CH2:17][CH2:18][CH:19]([NH:35][C@@H:33]([C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=3)[CH3:34])[C:13]2=[N:12][C:11]=1[C:23]([O:25][CH3:26])=[O:24]"]}
{"input": "CC1=CC=[N+]([O-])C(C)=C1C.ClC(Cl)Cl.O=C(Cl)C(Cl)(Cl)Cl.O=C([O-])O.[Na+]", "output": "CC1=CC=NC(CCl)=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[C:7]([CH3:8])=[C:6]([CH3:9])[CH:5]=[CH:4][N+:3]=1[O-].[Cl:11]C(Cl)(Cl)C(Cl)=O.C(=O)(O)[O-].[Na+]>C(Cl)(Cl)Cl>[Cl:11][CH2:1][C:2]1[C:7]([CH3:8])=[C:6]([CH3:9])[CH:5]=[CH:4][N:3]=1"]}
{"input": "CON=C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.N[C@@H]1CCCC[C@H]1CO.O=S(=O)(Cl)C1=CC=C(C2=CC=CC=C2)C=C1", "output": "CON=C1C[C@@H](C(=O)N[C@@H]2CCCC[C@H]2CO)N(S(=O)(=O)C2=CC=C(C3=CC=CC=C3)C=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([N:8]1[CH2:12][C:11](=[N:13][O:14][CH3:15])[CH2:10][C@H:9]1[C:16]([OH:18])=O)=O)(C)(C)C.[C:19]1([C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=2)[CH:24]=[CH:23][C:22]([S:25](Cl)(=[O:27])=[O:26])=[CH:21][CH:20]=1.[NH2:35][C@@H:36]1[CH2:41][CH2:40][CH2:39][CH2:38][C@H:37]1[CH2:42][OH:43]>>[C:19]1([C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=2)[CH:24]=[CH:23][C:22]([S:25]([N:8]2[CH2:12][C:11](=[N:13][O:14][CH3:15])[CH2:10][C@H:9]2[C:16]([NH:35][C@@H:36]2[CH2:41][CH2:40][CH2:39][CH2:38][C@H:37]2[CH2:42][OH:43])=[O:18])(=[O:27])=[O:26])=[CH:21][CH:20]=1"]}
{"input": "CON=C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.N[C@@H]1CCCC[C@@H]1CO.O=S(=O)(Cl)C1=CC=C(C2=CC=CC=C2)C=C1", "output": "CON=C1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2CO)N(S(=O)(=O)C2=CC=C(C3=CC=CC=C3)C=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([N:8]1[CH2:12][C:11](=[N:13][O:14][CH3:15])[CH2:10][C@H:9]1[C:16]([OH:18])=O)=O)(C)(C)C.[C:19]1([C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=2)[CH:24]=[CH:23][C:22]([S:25](Cl)(=[O:27])=[O:26])=[CH:21][CH:20]=1.[NH2:35][C@@H:36]1[CH2:41][CH2:40][CH2:39][CH2:38][C@@H:37]1[CH2:42][OH:43]>>[C:19]1([C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=2)[CH:24]=[CH:23][C:22]([S:25]([N:8]2[CH2:12][C:11](=[N:13][O:14][CH3:15])[CH2:10][C@H:9]2[C:16]([NH:35][C@@H:36]2[CH2:41][CH2:40][CH2:39][CH2:38][C@@H:37]2[CH2:42][OH:43])=[O:18])(=[O:27])=[O:26])=[CH:21][CH:20]=1"]}
{"input": "CC(=O)C(C)C.CC(=O)O.CO.O.O=CC1=CC=C(F)C=C1.[K+].[OH-]", "output": "CC(C)C(=O)C=CC1=CC=C(F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH-].[K+].[F:3][C:4]1[CH:11]=[CH:10][C:7]([CH:8]=O)=[CH:6][CH:5]=1.[CH:12]([C:15]([CH3:17])=[O:16])([CH3:14])[CH3:13].C(O)(=O)C>CO.O>[F:3][C:4]1[CH:11]=[CH:10][C:7]([CH:8]=[CH:17][C:15](=[O:16])[CH:12]([CH3:14])[CH3:13])=[CH:6][CH:5]=1"]}
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{"input": "CCN(CC)CC.ClCCl.O.O=C1CCC2=C(Br)C=CC(F)=C12.O=CO", "output": "O[C@H]1CCC2=C(Br)C=CC(F)=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(N(CC)CC)C.C(O)=O.[Br:11][C:12]1[CH:20]=[CH:19][C:18]([F:21])=[C:17]2[C:13]=1[CH2:14][CH2:15][C:16]2=[O:22].O>ClCCl>[Br:11][C:12]1[CH:20]=[CH:19][C:18]([F:21])=[C:17]2[C:13]=1[CH2:14][CH2:15][C@@H:16]2[OH:22]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C=O.CC1=CC=CC([N+](=O)[O-])=C1I.CCCCCC.CCOC(C)=O.CCOCC.CN(C)C=O.Cl[Pd]Cl.O.O=C([O-])[O-].[K+]", "output": "CC1=CC([N+](=O)[O-])=CC=C1C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["I[C:2]1[C:7]([N+:8]([O-:10])=[O:9])=[CH:6][CH:5]=[CH:4][C:3]=1[CH3:11].[C:12](=O)([O-:14])[O-:13].[K+].[K+].[C]=O.C(OCC)C>O.CN(C)C=O.C(OCC)(=O)C.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[Pd](Cl)Cl.CCCCCC>[N+:8]([C:7]1[CH:6]=[CH:5][C:4]([C:12]([OH:14])=[O:13])=[C:3]([CH3:11])[CH:2]=1)([O-:10])=[O:9]"]}
{"input": "C#CCOCCCCCCCCCC.CCOCC.CC[Mg]Br.II", "output": "CCCCCCCCCCOCC#CI", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]#[C:2][CH2:3][O:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH3:14].C([Mg]Br)C.[I:19]I>CCOCC>[I:19][C:1]#[C:2][CH2:3][O:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH3:14]"]}
{"input": "C1CCOC1.CC(C)C=O.CC1(C)COC2=CC=C(Br)C=C21.[Cl-].[Li]CCCC.[NH4+]", "output": "CC(C)C(O)C1=CC=C2OCC(C)(C)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[CH:4][C:5]2[O:9][CH2:8][C:7]([CH3:11])([CH3:10])[C:6]=2[CH:12]=1.[Li]CCCC.[CH:18](=[O:22])[CH:19]([CH3:21])[CH3:20].[Cl-].[NH4+]>C1COCC1>[CH3:10][C:7]1([CH3:11])[C:6]2[CH:12]=[C:2]([CH:18]([OH:22])[CH:19]([CH3:21])[CH3:20])[CH:3]=[CH:4][C:5]=2[O:9][CH2:8]1"]}
{"input": "CCOC(=O)CP(=O)(OCC)OCC.CCOC(C)=O.COCCOC.CS(=O)(=O)C1=CC=C2C(=O)N(CC(F)(F)F)C(O)C2=C1.[H-].[Na+]", "output": "CCOC(=O)CC1C2=CC(S(C)(=O)=O)=CC=C2C(=O)N1CC(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].[CH2:3]([O:5][C:6](=[O:16])[CH2:7]P(OCC)(OCC)=O)[CH3:4].O[CH:18]1[C:26]2[C:21](=[CH:22][CH:23]=[C:24]([S:27]([CH3:30])(=[O:29])=[O:28])[CH:25]=2)[C:20](=[O:31])[N:19]1[CH2:32][C:33]([F:36])([F:35])[F:34].CC(=O)OCC>COCCOC>[CH2:3]([O:5][C:6](=[O:16])[CH2:7][CH:18]1[C:26]2[C:21](=[CH:22][CH:23]=[C:24]([S:27]([CH3:30])(=[O:28])=[O:29])[CH:25]=2)[C:20](=[O:31])[N:19]1[CH2:32][C:33]([F:34])([F:36])[F:35])[CH3:4]"]}
{"input": "C1=CC=NC=C1.CCCCCCNC(=O)N1C=C(NC)C(=O)NC1=O.O=C(Cl)C1=CC=CC=C1", "output": "CCCCCCNC(=O)N1C=C(N(C)C(=O)C2=CC=CC=C2)C(=O)NC1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH:7][C:8]([N:10]1[CH:15]=[C:14]([NH:16][CH3:17])[C:13](=[O:18])[NH:12][C:11]1=[O:19])=[O:9])[CH2:2][CH2:3][CH2:4][CH2:5][CH3:6].[C:20](Cl)(=[O:27])[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1>N1C=CC=CC=1>[C:20]([N:16]([CH3:17])[C:14]1[C:13](=[O:18])[NH:12][C:11](=[O:19])[N:10]([C:8]([NH:7][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH3:6])=[O:9])[CH:15]=1)(=[O:27])[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1"]}
{"input": "C1CCOC1.CC(C)N1N=CN=C1C(=O)CCl.COC1=CC(Cl)=C(C(=N)N)C=N1.Cl.O.O=C([O-])O.[K+]", "output": "COC1=CC(Cl)=C(C2=NC(C3=NC=NN3C(C)C)=CN2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[Cl:2][C:3]1[C:8]([C:9]([NH2:11])=[NH:10])=[CH:7][N:6]=[C:5]([O:12][CH3:13])[CH:4]=1.C(=O)(O)[O-].[K+].Cl[CH2:20][C:21]([C:23]1[N:24]([CH:28]([CH3:30])[CH3:29])[N:25]=[CH:26][N:27]=1)=O>C1COCC1.O>[Cl:2][C:3]1[C:8]([C:9]2[NH:11][CH:20]=[C:21]([C:23]3[N:24]([CH:28]([CH3:30])[CH3:29])[N:25]=[CH:26][N:27]=3)[N:10]=2)=[CH:7][N:6]=[C:5]([O:12][CH3:13])[CH:4]=1"]}
{"input": "Br.CC(=O)O.COC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1.OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1", "output": "OC1=CC=CC=C1OC1=CC=C(C(F)(F)F)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CO[C:3]1[CH:19]=[CH:18][C:6]([O:7][C:8]2[CH:13]=[CH:12][C:11]([C:14]([F:17])([F:16])[F:15])=[CH:10][N:9]=2)=[CH:5][CH:4]=1.[OH:20]C1C=CC(OC2C=CC(C(F)(F)F)=CN=2)=CC=1>C(O)(=O)C.Br>[OH:20][C:18]1[CH:19]=[CH:3][CH:4]=[CH:5][C:6]=1[O:7][C:8]1[CH:13]=[CH:12][C:11]([C:14]([F:17])([F:16])[F:15])=[CH:10][N:9]=1"]}
{"input": "CC1=CN=C2C=CC=C(C(=O)O)C2=C1.CCN(CC)CC.CCOC(=O)Cl.COCCOC.O.[BH4-].[Na+]", "output": "CC1=CN=C2C=CC=C(CO)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:3]=[N:4][C:5]2[CH:6]=[CH:7][CH:8]=[C:9]([C:12](O)=[O:13])[C:10]=2[CH:11]=1.C(N(CC)CC)C.ClC(OCC)=O.[BH4-].[Na+]>O.COCCOC>[CH3:1][C:2]1[CH:3]=[N:4][C:5]2[C:10]([CH:11]=1)=[C:9]([CH2:12][OH:13])[CH:8]=[CH:7][CH:6]=2"]}
{"input": "C1=CC=C(N2CCNCC2)C=C1.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CCN(C(C)C)C(C)C.O=CCCC1=NN(C2=CC=CC=C2)C(C2=CC=CC=C2)=C1.[Na+]", "output": "C1=CC=C(C2=CC(CCCN3CCN(C4=CC=CC=C4)CC3)=NN2C2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([N:7]2[C:11]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=3)=[CH:10][C:9]([CH2:18][CH2:19][CH:20]=O)=[N:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:22]1([N:28]2[CH2:33][CH2:32][NH:31][CH2:30][CH2:29]2)[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1.CCN(C(C)C)C(C)C.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+]>>[C:22]1([N:28]2[CH2:33][CH2:32][N:31]([CH2:20][CH2:19][CH2:18][C:9]3[CH:10]=[C:11]([C:12]4[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=4)[N:7]([C:1]4[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=4)[N:8]=3)[CH2:30][CH2:29]2)[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1"]}
{"input": "CC(C)(C)C(=O)NCC1CN(CC2=CC=CC=C2)CCN1CC1=CC=CC=C1.CCO.Cl.[Pd]", "output": "CC(C)(C)C(=O)NCC1CNCCN1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([N:8]1[CH2:13][CH2:12][N:11](CC2C=CC=CC=2)[CH2:10][CH:9]1[CH2:21][NH:22][C:23]([C:25]([CH3:28])([CH3:27])[CH3:26])=[O:24])C1C=CC=CC=1.[ClH:29]>C(O)C.[Pd]>[ClH:29].[C:25]([C:23]([NH:22][CH2:21][CH:9]1[CH2:10][NH:11][CH2:12][CH2:13][NH:8]1)=[O:24])([CH3:28])([CH3:26])[CH3:27]"]}
{"input": "CC1=NC(N)=NC(Cl)=C1C#CC1=CC=C(N)N=C1.CCOC(=O)C1CCNCC1.CN1CCCC1=O.O", "output": "CCOC(=O)C1CCN(C2=NC(N)=NC(C)=C2C#CC2=CC=C(N)N=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:7]([C:8]#[C:9][C:10]2[CH:11]=[N:12][C:13]([NH2:16])=[CH:14][CH:15]=2)=[C:6]([CH3:17])[N:5]=[C:4]([NH2:18])[N:3]=1.[CH2:19]([O:21][C:22]([CH:24]1[CH2:29][CH2:28][NH:27][CH2:26][CH2:25]1)=[O:23])[CH3:20].O>CN1C(=O)CCC1>[CH2:19]([O:21][C:22]([CH:24]1[CH2:29][CH2:28][N:27]([C:2]2[C:7]([C:8]#[C:9][C:10]3[CH:11]=[N:12][C:13]([NH2:16])=[CH:14][CH:15]=3)=[C:6]([CH3:17])[N:5]=[C:4]([NH2:18])[N:3]=2)[CH2:26][CH2:25]1)=[O:23])[CH3:20]"]}
{"input": "CCCCC(CC)N1C=CC2=CC(/C(C)=C/C(=O)O)=CC=C21.CCOC(=O)CCCOC1=CC=CC=C1N", "output": "CCCCC(CC)N1C=CC2=CC(/C(C)=C/C(=O)NC3=CC=CC=C3OCCCC(=O)O)=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:16]=[CH:15][CH:14]=[CH:13][C:3]=1[O:4][CH2:5][CH2:6][CH2:7][C:8]([O:10]CC)=[O:9].[CH2:17]([CH:19]([N:24]1[C:32]2[C:27](=[CH:28][C:29](/[C:33](/[CH3:38])=[CH:34]/[C:35](O)=[O:36])=[CH:30][CH:31]=2)[CH:26]=[CH:25]1)[CH2:20][CH2:21][CH2:22][CH3:23])[CH3:18]>>[CH2:17]([CH:19]([N:24]1[C:32]2[C:27](=[CH:28][C:29](/[C:33](/[CH3:38])=[CH:34]/[C:35]([NH:1][C:2]3[CH:16]=[CH:15][CH:14]=[CH:13][C:3]=3[O:4][CH2:5][CH2:6][CH2:7][C:8]([OH:10])=[O:9])=[O:36])=[CH:30][CH:31]=2)[CH:26]=[CH:25]1)[CH2:20][CH2:21][CH2:22][CH3:23])[CH3:18]"]}
{"input": "C1CCOC1.CCO.CCOC(=O)C1=CC=C(OC2=CC(N3N=C(C)N(C(F)F)C3=O)=C(F)C=C2Cl)C=C1.COC(=O)C1=CC=C(OC2=CC(N3N=C(C)N(C(F)F)C3=O)=C(F)C=C2Cl)C=C1.Cl.O.[Na+].[OH-]", "output": "CC1=NN(C2=CC(OC3=CC=C(C(=O)O)C=C3)=C(Cl)C=C2F)C(=O)N1C(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:18]=[C:17]([F:19])[C:16]([N:20]2[C:24](=[O:25])[N:23]([CH:26]([F:28])[F:27])[C:22]([CH3:29])=[N:21]2)=[CH:15][C:3]=1[O:4][C:5]1[CH:10]=[CH:9][C:8]([C:11]([O:13]C)=[O:12])=[CH:7][CH:6]=1.ClC1C=C(F)C(N2C(=O)N(C(F)F)C(C)=N2)=CC=1OC1C=CC(C(OCC)=O)=CC=1.[OH-].[Na+].Cl>O1CCCC1.O.C(O)C>[Cl:1][C:2]1[CH:18]=[C:17]([F:19])[C:16]([N:20]2[C:24](=[O:25])[N:23]([CH:26]([F:28])[F:27])[C:22]([CH3:29])=[N:21]2)=[CH:15][C:3]=1[O:4][C:5]1[CH:10]=[CH:9][C:8]([C:11]([OH:13])=[O:12])=[CH:7][CH:6]=1"]}
{"input": "CC1=CNC=N1.CCOC(C)=O.CN(C)C=O.O=C([O-])[O-].O=CC1=CC=C(F)C(F)=C1.[K+]", "output": "CC1=CN(C2=CC=C(C=O)C=C2F)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1F)[CH:5]=[O:6].[CH3:11][C:12]1[N:13]=[CH:14][NH:15][CH:16]=1.C(=O)([O-])[O-].[K+].[K+].C(OCC)(=O)C>CN(C=O)C>[F:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[N:15]1[CH:16]=[C:12]([CH3:11])[N:13]=[CH:14]1)[CH:5]=[O:6]"]}
{"input": "CN1N=CC=C1C1=C(Cl)SC(C(=O)N[C@H](CNC(=O)OC(C)(C)C)CC2=CC=CC=C2C(F)(F)F)=C1.ClCCl.O=C(O)C(F)(F)F", "output": "CN1N=CC=C1C1=C(Cl)SC(C(=O)N[C@H](CN)CC2=CC=CC=C2C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[S:6][C:5]([C:7]([NH:9][C@@H:10]([CH2:20][C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=2[C:27]([F:30])([F:29])[F:28])[CH2:11][NH:12]C(=O)OC(C)(C)C)=[O:8])=[CH:4][C:3]=1[C:31]1[N:35]([CH3:36])[N:34]=[CH:33][CH:32]=1>C(O)(C(F)(F)F)=O.C(Cl)Cl>[NH2:12][CH2:11][C@@H:10]([NH:9][C:7]([C:5]1[S:6][C:2]([Cl:1])=[C:3]([C:31]2[N:35]([CH3:36])[N:34]=[CH:33][CH:32]=2)[CH:4]=1)=[O:8])[CH2:20][C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=1[C:27]([F:30])([F:29])[F:28]"]}
{"input": "CC(C)(C)OC(=O)N[C@@H](C/C=C/C1=CC=C(B2OC(C)(C)C(C)(C)O2)C=C1)C(=O)OC1CCCC1.CC1=CC(Br)=CC=C1I", "output": "CC1=CC(B2OC(C)(C)C(C)(C)O2)=CC=C1/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([NH:8][C@@H:9]([CH2:18]/[CH:19]=[CH:20]/[C:21]1[CH:26]=[CH:25][C:24]([B:27]2[O:31][C:30]([CH3:33])([CH3:32])[C:29]([CH3:35])([CH3:34])[O:28]2)=[CH:23][CH:22]=1)[C:10]([O:12][CH:13]1[CH2:17][CH2:16][CH2:15][CH2:14]1)=[O:11])=[O:7])([CH3:4])([CH3:3])[CH3:2].Br[C:37]1C=CC(I)=C(C)C=1>>[C:1]([O:5][C:6]([NH:8][C@@H:9]([CH2:18]/[CH:19]=[CH:20]/[C:21]1[CH:26]=[CH:25][C:24]([B:27]2[O:31][C:30]([CH3:33])([CH3:32])[C:29]([CH3:35])([CH3:34])[O:28]2)=[CH:23][C:22]=1[CH3:37])[C:10]([O:12][CH:13]1[CH2:17][CH2:16][CH2:15][CH2:14]1)=[O:11])=[O:7])([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "CCON=CNCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CO.Cl.N=COCNCCC[C@H](N)C(=O)O.[NH4+].[OH-]", "output": "CCON=CNCCCC[C@H](N)C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:5][C:6](=[O:26])[C@H:7]([CH2:16][CH2:17][CH2:18][CH2:19][NH:20][CH:21]=[N:22][O:23][CH2:24][CH3:25])[NH:8]C(OC(C)(C)C)=O)(C)(C)C.Cl.Cl.N=COCNCCC[C@@H](C(O)=O)N.[OH-].[NH4+]>CO>[CH2:24]([O:23][N:22]=[CH:21][NH:20][CH2:19][CH2:18][CH2:17][CH2:16][C@@H:7]([C:6]([OH:26])=[O:5])[NH2:8])[CH3:25]"]}
{"input": "CCO.Cl.NNC1=CC=C(CCO)C=C1.O=C(CC(=O)C(F)(F)F)C1=CC=CC=C1", "output": "OCCC1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[NH:2]([C:4]1[CH:9]=[CH:8][C:7]([CH2:10][CH2:11][OH:12])=[CH:6][CH:5]=1)[NH2:3].[C:13]([CH2:21][C:22](=O)[C:23]([F:26])([F:25])[F:24])(=O)[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1>C(O)C>[C:14]1([C:13]2[N:2]([C:4]3[CH:5]=[CH:6][C:7]([CH2:10][CH2:11][OH:12])=[CH:8][CH:9]=3)[N:3]=[C:22]([C:23]([F:24])([F:25])[F:26])[CH:21]=2)[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1"]}
{"input": "C1=CC=NC=C1.C1CCOC1.CCNC1=NC=C(Br)C=C1C(=O)NC1=C(C)C=C(Cl)N=C1Cl.C[Si](C)(C)[N-][Si](C)(C)C.O.[Na+]", "output": "CCN1C2=NC=C(Br)C=C2C(=O)NC2=C(C)C=C(Cl)N=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]([C:11]([NH:13][C:14]2[C:15](Cl)=[N:16][C:17]([Cl:21])=[CH:18][C:19]=2[CH3:20])=[O:12])[C:5]([NH:8][CH2:9][CH3:10])=[N:6][CH:7]=1.C[Si]([N-][Si](C)(C)C)(C)C.[Na+].C1COCC1.O>N1C=CC=CC=1>[Br:1][C:2]1[CH:7]=[N:6][C:5]2[N:8]([CH2:9][CH3:10])[C:15]3[N:16]=[C:17]([Cl:21])[CH:18]=[C:19]([CH3:20])[C:14]=3[NH:13][C:11](=[O:12])[C:4]=2[CH:3]=1"]}
{"input": "C1=CC=C(C2CCCNC2)C=C1.CC1=NOC(C2=CC=C(Br)C=C2)=C1C=O", "output": "CC1=NOC(C2=CC=C(Br)C=C2)=C1CN1CCCC(C2=CC=CC=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[O:12][N:11]=[C:10]([CH3:13])[C:9]=2[CH:14]=O)=[CH:4][CH:3]=1.[C:16]1([CH:22]2[CH2:27][CH2:26][CH2:25][NH:24][CH2:23]2)[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1>>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[O:12][N:11]=[C:10]([CH3:13])[C:9]=2[CH2:14][N:24]2[CH2:25][CH2:26][CH2:27][CH:22]([C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)[CH2:23]2)=[CH:4][CH:3]=1"]}
{"input": "CC(=O)C1=C(OCCC2=CC=CC=N2)C(OCCC(C)C2=CC=C(F)C=C2)=C2OC(C)=NC2=C1C.CC(=O)O.OO", "output": "CC(=O)C1=C(OCCC2=CC=CC=[N+]2[O-])C(OCCC(C)C2=CC=C(F)C=C2)=C2OC(C)=NC2=C1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:4]1[C:5]([O:27][CH2:28][CH2:29][C:30]2[CH:35]=[CH:34][CH:33]=[CH:32][N:31]=2)=[C:6]([O:15][CH2:16][CH2:17][CH:18]([C:20]2[CH:25]=[CH:24][C:23]([F:26])=[CH:22][CH:21]=2)[CH3:19])[C:7]2[O:11][C:10]([CH3:12])=[N:9][C:8]=2[C:13]=1[CH3:14])(=[O:3])[CH3:2].[OH:36]O>C(O)(=O)C>[C:1]([C:4]1[C:5]([O:27][CH2:28][CH2:29][C:30]2[CH:35]=[CH:34][CH:33]=[CH:32][N+:31]=2[O-:36])=[C:6]([O:15][CH2:16][CH2:17][CH:18]([C:20]2[CH:21]=[CH:22][C:23]([F:26])=[CH:24][CH:25]=2)[CH3:19])[C:7]2[O:11][C:10]([CH3:12])=[N:9][C:8]=2[C:13]=1[CH3:14])(=[O:3])[CH3:2]"]}
{"input": "CC1=CN(C2=CC=C(Br)C=C2C#N)C=N1.CC1=NC(N)=NN1C1=CC=C(Cl)C=C1Cl", "output": "CC1=CN(C2=CC=C(NC3=NN(C4=CC=C(Cl)C=C4Cl)C(C)=N3)C=C2C#N)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[CH:4][C:5]([N:10]2[CH:14]=[C:13]([CH3:15])[N:12]=[CH:11]2)=[C:6]([CH:9]=1)[C:7]#[N:8].[Cl:16][C:17]1[CH:22]=[C:21]([Cl:23])[CH:20]=[CH:19][C:18]=1[N:24]1[C:28]([CH3:29])=[N:27][C:26]([NH2:30])=[N:25]1>>[Cl:16][C:17]1[CH:22]=[C:21]([Cl:23])[CH:20]=[CH:19][C:18]=1[N:24]1[C:28]([CH3:29])=[N:27][C:26]([NH:30][C:2]2[CH:3]=[CH:4][C:5]([N:10]3[CH:14]=[C:13]([CH3:15])[N:12]=[CH:11]3)=[C:6]([CH:9]=2)[C:7]#[N:8])=[N:25]1"]}
{"input": "C1CCOC1.CCCCCC.C[Si](C)(C)CCOCN1C=CC=C1C=O.O=C1CCC(=O)N1Br", "output": "C[Si](C)(C)CCOCN1C=C(Br)C=C1C=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][Si:2]([CH3:15])([CH3:14])[CH2:3][CH2:4][O:5][CH2:6][N:7]1[CH:11]=[CH:10][CH:9]=[C:8]1[CH:12]=[O:13].C1C(=O)N([Br:23])C(=O)C1.CCCCCC>C1COCC1>[Br:23][C:10]1[CH:9]=[C:8]([CH:12]=[O:13])[N:7]([CH2:6][O:5][CH2:4][CH2:3][Si:2]([CH3:15])([CH3:14])[CH3:1])[CH:11]=1"]}
{"input": "C1CCOC1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.CCN(C(C)C)C(C)C.CN(C)C=O.NS(=O)(=O)C1=CC=C(F)C([N+](=O)[O-])=C1", "output": "CC(C)(C)OC(=O)N1CC[C@@H](NC2=CC=C(S(N)(=O)=O)C=C2[N+](=O)[O-])C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C@@H:2]1[CH2:6][CH2:5][N:4]([C:7]([O:9][C:10]([CH3:13])([CH3:12])[CH3:11])=[O:8])[CH2:3]1.O1CCCC1.C(N(C(C)C)C(C)C)C.F[C:29]1[CH:34]=[CH:33][C:32]([S:35]([NH2:38])(=[O:37])=[O:36])=[CH:31][C:30]=1[N+:39]([O-:41])=[O:40]>CN(C)C=O>[N+:39]([C:30]1[CH:31]=[C:32]([S:35](=[O:37])(=[O:36])[NH2:38])[CH:33]=[CH:34][C:29]=1[NH:1][C@@H:2]1[CH2:6][CH2:5][N:4]([C:7]([O:9][C:10]([CH3:13])([CH3:12])[CH3:11])=[O:8])[CH2:3]1)([O-:41])=[O:40]"]}
{"input": "COC1=CC=C2C(Cl)=NC(NC3=NNC(C)=C3)=CC2=C1.NC1=CC=CC=N1", "output": "COC1=CC=C2C(NC3=CC=CC=N3)=NC(NC3=NNC(C)=C3)=CC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:11]2[C:6](=[CH:7][C:8]([O:12][CH3:13])=[CH:9][CH:10]=2)[CH:5]=[C:4]([NH:14][C:15]2[CH:19]=[C:18]([CH3:20])[NH:17][N:16]=2)[N:3]=1.[N:21]1[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=1[NH2:27]>>[CH3:13][O:12][C:8]1[CH:7]=[C:6]2[C:11](=[CH:10][CH:9]=1)[C:2]([NH:27][C:22]1[CH:23]=[CH:24][CH:25]=[CH:26][N:21]=1)=[N:3][C:4]([NH:14][C:15]1[CH:19]=[C:18]([CH3:20])[NH:17][N:16]=1)=[CH:5]2"]}
{"input": "CC(C)=O.CCCCCCCCCCNC(=N)NC(=N)NCC1=CC=C(O)C=C1.CO.Cl", "output": "CCCCCCCCCCNC1=NC(C)(C)N=C(NCC2=CC=C(O)C=C2)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CO.[ClH:3].Cl.Cl.[OH:6][C:7]1[CH:30]=[CH:29][C:10]([CH2:11][NH:12][C:13]([NH:15][C:16]([NH:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH3:28])=[NH:17])=[NH:14])=[CH:9][CH:8]=1.[CH3:31][C:32]([CH3:34])=O>>[ClH:3].[CH3:31][C:32]1([CH3:34])[N:14]=[C:13]([NH:12][CH2:11][C:10]2[CH:9]=[CH:8][C:7]([OH:6])=[CH:30][CH:29]=2)[NH:15][C:16]([NH:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH3:28])=[N:17]1"]}
{"input": "CC1(C)O[C@H]2O[C@H]([C@@H](O)CO)C[C@H]2O1.CO.[Na+].[O-][I+3]([O-])([O-])[O-]", "output": "CC1(C)O[C@H]2O[C@H](C=O)C[C@H]2O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:14])[O:6][C@H:5]2[O:7][C@H:8]([C@@H:10]([OH:13])CO)[CH2:9][C@H:4]2[O:3]1.I([O-])(=O)(=O)=O.[Na+]>CO>[CH3:1][C:2]1([CH3:14])[O:6][C@H:5]2[O:7][C@H:8]([CH:10]=[O:13])[CH2:9][C@H:4]2[O:3]1"]}
{"input": "CC(C)(C)[Si](C)(C)OC1=CC=CC2=CC=C(C(F)(F)F)N=C12.ClCCl.O=C1CCC(=O)N1Br", "output": "CC(C)(C)[Si](C)(C)OC1=CC=C(Br)C2=CC=C(C(F)(F)F)N=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si:1]([O:8][C:9]1[CH:10]=[CH:11][CH:12]=[C:13]2[C:18]=1[N:17]=[C:16]([C:19]([F:22])([F:21])[F:20])[CH:15]=[CH:14]2)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].[Br:23]N1C(=O)CCC1=O>ClCCl>[Br:23][C:12]1[CH:11]=[CH:10][C:9]([O:8][Si:1]([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2])=[C:18]2[C:13]=1[CH:14]=[CH:15][C:16]([C:19]([F:20])([F:22])[F:21])=[N:17]2"]}
{"input": "C=C(C)C1=CC(C(=O)N2CC3=CC=C(Br)C=C3C2)=C(OCC2=CC=CC=C2)C=C1OCC1=CC=CC=C1.CC(C)(C)OC(=O)N1CCN(C2=CC=C(B3OC(C)(C)C(C)(C)O3)C=C2)CC1.CC(C)(C)[PH]([Pd][PH](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.CC1=CC=CC=C1.CCO.CCOC(C)=O.O.O=C([O-])[O-].[K+]", "output": "C=C(C)C1=CC(C(=O)N2CC3=CC=C(C4=CC=C(N5CCN(C(=O)OC(C)(C)C)CC5)C=C4)C=C3C2)=C(OCC2=CC=CC=C2)C=C1OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9]1[CH:14]=[C:13]([O:15][CH2:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[C:12]([C:23]([CH3:25])=[CH2:24])=[CH:11][C:10]=1[C:26]([N:28]1[CH2:36][C:35]2[C:30](=[CH:31][CH:32]=[C:33](Br)[CH:34]=2)[CH2:29]1)=[O:27])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:38]([O:42][C:43]([N:45]1[CH2:50][CH2:49][N:48]([C:51]2[CH:56]=[CH:55][C:54](B3OC(C)(C)C(C)(C)O3)=[CH:53][CH:52]=2)[CH2:47][CH2:46]1)=[O:44])([CH3:41])([CH3:40])[CH3:39].C(=O)([O-])[O-].[K+].[K+]>C1(C)C=CC=CC=1.O.C(O)C.CCOC(C)=O.CC(C)([P](C(C)(C)C)([Pd][P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C(C)(C)C)C>[C:38]([O:42][C:43]([N:45]1[CH2:50][CH2:49][N:48]([C:51]2[CH:56]=[CH:55][C:54]([C:33]3[CH:34]=[C:35]4[C:30](=[CH:31][CH:32]=3)[CH2:29][N:28]([C:26](=[O:27])[C:10]3[CH:11]=[C:12]([C:23]([CH3:25])=[CH2:24])[C:13]([O:15][CH2:16][C:17]5[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=5)=[CH:14][C:9]=3[O:8][CH2:1][C:2]3[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=3)[CH2:36]4)=[CH:53][CH:52]=2)[CH2:47][CH2:46]1)=[O:44])([CH3:41])([CH3:39])[CH3:40]"]}
{"input": "CC(=O)C#N.N#N.O=C(NC1=NN(CC2=COC(CO)=N2)N=C1)OCC1=CC=CC=C1Cl.O=[Mn]=O", "output": "O=C(NC1=NN(CC2=COC(C(O)O)=N2)N=C1)OCC1=CC=CC=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["N#N.[Cl:3][C:4]1[CH:27]=[CH:26][CH:25]=[CH:24][C:5]=1[CH2:6][O:7][C:8](=[O:23])[NH:9][C:10]1[CH:14]=[N:13][N:12]([CH2:15][C:16]2[N:17]=[C:18]([CH2:21][OH:22])[O:19][CH:20]=2)[N:11]=1.C(C#N)(C)=[O:29]>O=[Mn]=O>[Cl:3][C:4]1[CH:27]=[CH:26][CH:25]=[CH:24][C:5]=1[CH2:6][O:7][C:8](=[O:23])[NH:9][C:10]1[CH:14]=[N:13][N:12]([CH2:15][C:16]2[N:17]=[C:18]([CH:21]([OH:29])[OH:22])[O:19][CH:20]=2)[N:11]=1"]}
{"input": "CC1=CC(O)=NC(S)=N1.CCN(CC)CC.CCO.ClC1=CC=C(Br)C=C1CBr", "output": "CC1=CC(O)=NC(SCC2=CC(Br)=CC=C2Cl)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[CH:6][C:5]([Cl:8])=[C:4]([CH2:9]Br)[CH:3]=1.[CH3:11][C:12]1[N:17]=[C:16]([SH:18])[N:15]=[C:14]([OH:19])[CH:13]=1.C(N(CC)CC)C>C(O)C>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([Cl:8])=[C:4]([CH2:9][S:18][C:16]2[N:15]=[C:14]([OH:19])[CH:13]=[C:12]([CH3:11])[N:17]=2)[CH:3]=1"]}
{"input": "CCNC(=O)NNC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1.O=P(Cl)(Cl)Cl", "output": "CCNC1=NN=C(NCCCOC2=CC=CC(CN3CCCCC3)=C2)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH:3][C:4]([NH:6][NH:7][C:8]([NH:10][CH2:11][CH2:12][CH2:13][O:14][C:15]1[CH:20]=[CH:19][CH:18]=[C:17]([CH2:21][N:22]2[CH2:27][CH2:26][CH2:25][CH2:24][CH2:23]2)[CH:16]=1)=[O:9])=O)[CH3:2].P(Cl)(Cl)(Cl)=O>>[CH2:1]([NH:3][C:4]1[O:9][C:8]([NH:10][CH2:11][CH2:12][CH2:13][O:14][C:15]2[CH:20]=[CH:19][CH:18]=[C:17]([CH2:21][N:22]3[CH2:27][CH2:26][CH2:25][CH2:24][CH2:23]3)[CH:16]=2)=[N:7][N:6]=1)[CH3:2]"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1COCCO1.CC1(C)OB(C2=CC=CC(C(=O)O)=C2)OC1(C)C.CN(C)CCNC1=NC(Cl)=C2CNC(=O)N(C3=C(F)C=CC=C3F)C2=N1.O.O=C([O-])[O-].[K+]", "output": "CN(C)CCNC1=NC(C2=CC=CC(C(=O)O)=C2)=C2CNC(=O)N(C3=C(F)C=CC=C3F)C2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]=[C:6]([NH:8][CH2:9][CH2:10][N:11]([CH3:13])[CH3:12])[N:5]=[C:4]2[N:14]([C:19]3[C:24]([F:25])=[CH:23][CH:22]=[CH:21][C:20]=3[F:26])[C:15](=[O:18])[NH:16][CH2:17][C:3]=12.O.C(=O)([O-])[O-].[K+].[K+].CC1(C)C(C)(C)OB([C:42]2[CH:43]=[C:44]([CH:48]=[CH:49][CH:50]=2)[C:45]([OH:47])=[O:46])O1>O1CCOCC1.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[F:26][C:20]1[CH:21]=[CH:22][CH:23]=[C:24]([F:25])[C:19]=1[N:14]1[C:4]2[N:5]=[C:6]([NH:8][CH2:9][CH2:10][N:11]([CH3:13])[CH3:12])[N:7]=[C:2]([C:42]3[CH:43]=[C:44]([CH:48]=[CH:49][CH:50]=3)[C:45]([OH:47])=[O:46])[C:3]=2[CH2:17][NH:16][C:15]1=[O:18]"]}
{"input": "C=CC1=C(C)C=C(C)C=C1C.CC#N.CCC(=O)C(=O)[O-].NC1=CC=C(Cl)C=C1.O=C(O)C(F)(F)F", "output": "CCOC(=O)C1CC(C2=C(C)C=C(C)C=C2C)C2=CC(Cl)=CC=C2N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:8]=[CH:7][C:5]([NH2:6])=[CH:4][CH:3]=1.[CH2:9]([C:11](=O)[C:12]([O-:14])=[O:13])[CH3:10].[CH3:16][C:17]1[CH:24]=[C:23]([CH3:25])[CH:22]=[C:21]([CH3:26])[C:18]=1C=C.F[C:28](F)(F)[C:29](O)=O>C(#N)C>[CH2:28]([O:14][C:12]([CH:11]1[CH2:9][CH:10]([C:24]2[C:17]([CH3:16])=[CH:18][C:21]([CH3:26])=[CH:22][C:23]=2[CH3:25])[C:7]2[C:5](=[CH:4][CH:3]=[C:2]([Cl:1])[CH:8]=2)[NH:6]1)=[O:13])[CH3:29]"]}
{"input": "CCO.NCC1=CC=CC=C1.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO", "output": "OC[C@H]1O[C@@H](NCC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O=[CH:2][C@@H:3]([C@H:5]([C@@H:7]([C@@H:9]([CH2:11][OH:12])[OH:10])[OH:8])[OH:6])[OH:4].[CH2:13]([NH2:20])[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1>C(O)C>[CH2:13]([NH:20][C@@H:2]1[O:10][C@H:9]([CH2:11][OH:12])[C@@H:7]([OH:8])[C@H:5]([OH:6])[C@H:3]1[OH:4])[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)[C-]2C=CC=C2)C=C1.CC(=O)N(C)C.CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CC2=NC3=C(C(F)(F)F)C=CC=C3N2)[C@H](CS(=O)(=O)C2=CC=C(Br)C=C2)C1.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.[C-]#N.[Fe+2].[Pd].[Zn+2].[Zn]", "output": "CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CC2=NC3=C(C(F)(F)F)C=CC=C3N2)[C@H](CS(=O)(=O)C2=CC=C(C#N)C=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][C:5]([S:8]([CH2:11][C@@H:12]2[CH2:17][C@H:16]([N:18]([CH:20]([CH3:22])[CH3:21])[CH3:19])[CH2:15][CH2:14][C@@H:13]2[NH:23][C:24](=[O:39])[CH2:25][C:26]2[NH:30][C:29]3[CH:31]=[CH:32][CH:33]=[C:34]([C:35]([F:38])([F:37])[F:36])[C:28]=3[N:27]=2)(=[O:10])=[O:9])=[CH:4][CH:3]=1.C[C:41]([N:43](C)C)=O>[C-]#N.[C-]#N.[Zn+2].C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd].C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.[Fe+2].[Zn]>[C:41]([C:2]1[CH:3]=[CH:4][C:5]([S:8]([CH2:11][C@@H:12]2[CH2:17][C@H:16]([N:18]([CH:20]([CH3:21])[CH3:22])[CH3:19])[CH2:15][CH2:14][C@@H:13]2[NH:23][C:24](=[O:39])[CH2:25][C:26]2[NH:30][C:29]3[CH:31]=[CH:32][CH:33]=[C:34]([C:35]([F:36])([F:37])[F:38])[C:28]=3[N:27]=2)(=[O:10])=[O:9])=[CH:6][CH:7]=1)#[N:43]"]}
{"input": "C1COCCO1.CCCCCC.CCN(CC)CC.CCOC(C)=O.Cl.N#CC1=NN(C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)C(N)=C1S(=O)C(F)(F)F.NO.O", "output": "NC(=NO)C1=NN(C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)C(N)=C1S(=O)C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:6]([C:7]2[C:12]([Cl:13])=[CH:11][C:10]([C:14]([F:17])([F:16])[F:15])=[CH:9][C:8]=2[Cl:18])[N:5]=[C:4]([C:19]#[N:20])[C:3]=1[S:21]([C:23]([F:26])([F:25])[F:24])=[O:22].Cl.[NH2:28][OH:29].C(N(CC)CC)C.O>O1CCOCC1.C(OCC)(=O)C.CCCCCC>[NH2:1][C:2]1[N:6]([C:7]2[C:8]([Cl:18])=[CH:9][C:10]([C:14]([F:15])([F:16])[F:17])=[CH:11][C:12]=2[Cl:13])[N:5]=[C:4]([C:19](=[N:28][OH:29])[NH2:20])[C:3]=1[S:21]([C:23]([F:25])([F:24])[F:26])=[O:22]"]}
{"input": "CC1=CC=C(S(=O)(=O)O)C=C1.CC1=CC=CC=C1.O=C(O)CCCCCCCCCCCCCCCO.OCC1=CC=CC=C1", "output": "O=C(CCCCCCCCCCCCCCCO)OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][C:17]([OH:19])=[O:18].[CH2:20](O)[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1.C1(C)C=CC(S(O)(=O)=O)=CC=1>C1(C)C=CC=CC=1>[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][C:17]([O:19][CH2:20][C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1)=[O:18]"]}
{"input": "C1=CC=NC=C1.CC1=CC=CC=C1.Cl.O=C(CC(O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C1=CC=C(F)C(Br)=C1.O=S(Cl)Cl", "output": "O=C(C=C(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C1=CC=C(F)C(Br)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["S(Cl)(Cl)=O.[Br:5][C:6]1[CH:7]=[C:8]([C:13](=[O:29])[CH2:14][C:15]([C:21]2[CH:26]=[C:25]([Cl:27])[CH:24]=[C:23]([Cl:28])[CH:22]=2)(O)[C:16]([F:19])([F:18])[F:17])[CH:9]=[CH:10][C:11]=1[F:12].N1C=CC=CC=1.Cl>C1(C)C=CC=CC=1>[Br:5][C:6]1[CH:7]=[C:8]([C:13](=[O:29])[CH:14]=[C:15]([C:21]2[CH:22]=[C:23]([Cl:28])[CH:24]=[C:25]([Cl:27])[CH:26]=2)[C:16]([F:17])([F:18])[F:19])[CH:9]=[CH:10][C:11]=1[F:12]"]}
{"input": "CC1=C(/C=C/C2=NC=C(C(=O)O)S2)C(C2=CC=C(F)C=N2)=NO1.CN", "output": "CNC(=O)C1=CN=C(/C=C/C2=C(C)ON=C2C2=CC=C(F)C=N2)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[C:12](/[CH:13]=[CH:14]/[C:15]3[S:16][C:17]([C:20]([OH:22])=O)=[CH:18][N:19]=3)=[C:11]([CH3:23])[O:10][N:9]=2)=[N:6][CH:7]=1.[CH3:24][NH2:25]>>[CH3:24][NH:25][C:20]([C:17]1[S:16][C:15](/[CH:14]=[CH:13]/[C:12]2[C:8]([C:5]3[CH:4]=[CH:3][C:2]([F:1])=[CH:7][N:6]=3)=[N:9][O:10][C:11]=2[CH3:23])=[N:19][CH:18]=1)=[O:22]"]}
{"input": "CC(C)=O.O.O=C(O)C1=CN=C(SCC2=C(F)C=CC(F)=C2F)N1C1=CC=C(F)C=C1.O=C([O-])O.O=S([O-])OO.[K+].[Na+]", "output": "O=C(O)C1=CN=C(S(=O)CC2=C(F)C=CC(F)=C2F)N1C1=CC=C(F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:12]([C:13]([OH:15])=[O:14])=[CH:11][N:10]=[C:9]2[S:16][CH2:17][C:18]2[C:23]([F:24])=[CH:22][CH:21]=[C:20]([F:25])[C:19]=2[F:26])=[CH:4][CH:3]=1.C([O-])(O)=[O:28].[Na+].OOS([O-])=O.[K+].O>CC(C)=O>[F:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:12]([C:13]([OH:15])=[O:14])=[CH:11][N:10]=[C:9]2[S:16]([CH2:17][C:18]2[C:23]([F:24])=[CH:22][CH:21]=[C:20]([F:25])[C:19]=2[F:26])=[O:28])=[CH:4][CH:3]=1"]}
{"input": "CC(=O)O.O=C1CC2CCC1C21CCCC1", "output": "O=C1C(=O)C2CCC1C21CCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]12([CH:9]3[CH2:10][CH2:11][CH:6]1[C:7](=[O:12])[CH2:8]3)[CH2:5][CH2:4][CH2:3][CH2:2]2.C(O)(=[O:15])C>>[C:1]12([CH:6]3[CH2:11][CH2:10][CH:9]1[C:8](=[O:15])[C:7]3=[O:12])[CH2:2][CH2:3][CH2:4][CH2:5]2"]}
{"input": "CCOC(=O)C(=O)CBr.CCOC(C)=O.NC1=CC=C([N+](=O)[O-])C=N1", "output": "CCOC(=O)C1=CN2C=C([N+](=O)[O-])C=CC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][C:3](=O)[C:4]([O:6][CH2:7][CH3:8])=[O:5].[NH2:10][C:11]1[CH:16]=[CH:15][C:14]([N+:17]([O-:19])=[O:18])=[CH:13][N:12]=1>C(OCC)(=O)C>[N+:17]([C:14]1[CH:15]=[CH:16][C:11]2[N:12]([CH:2]=[C:3]([C:4]([O:6][CH2:7][CH3:8])=[O:5])[N:10]=2)[CH:13]=1)([O-:19])=[O:18]"]}
{"input": "CC1=C(C(=O)O)N=CO1.NC1=CN=C(OCC(F)(F)F)C(C2CCCCC2)=C1", "output": "CC1=C(C(=O)NC2=CN=C(OCC(F)(F)F)C(C3CCCCC3)=C2)N=CO1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([C:7]2[CH:8]=[C:9]([NH2:19])[CH:10]=[N:11][C:12]=2[O:13][CH2:14][C:15]([F:18])([F:17])[F:16])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[CH3:20][C:21]1[O:25][CH:24]=[N:23][C:22]=1[C:26](O)=[O:27]>>[CH:1]1([C:7]2[CH:8]=[C:9]([NH:19][C:26]([C:22]3[N:23]=[CH:24][O:25][C:21]=3[CH3:20])=[O:27])[CH:10]=[N:11][C:12]=2[O:13][CH2:14][C:15]([F:16])([F:17])[F:18])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1"]}
{"input": "C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.COC1=CC=C(CN(C2=CC=NC=N2)S(=O)(=O)C2=CC(Cl)=C(O[C@H]3CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3C3=CC=NN3C)C=C2F)C(OC)=C1.[F-]", "output": "COC1=CC=C(CN(C2=CC=NC=N2)S(=O)(=O)C2=CC(Cl)=C(O[C@H]3CC[C@@H](O)C[C@@H]3C3=CC=NN3C)C=C2F)C(OC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si]([O:8][C@@H:9]1[CH2:14][CH2:13][C@H:12]([O:15][C:16]2[C:21]([Cl:22])=[CH:20][C:19]([S:23]([N:26]([CH2:33][C:34]3[CH:39]=[CH:38][C:37]([O:40][CH3:41])=[CH:36][C:35]=3[O:42][CH3:43])[C:27]3[CH:32]=[CH:31][N:30]=[CH:29][N:28]=3)(=[O:25])=[O:24])=[C:18]([F:44])[CH:17]=2)[C@@H:11]([C:45]2[N:49]([CH3:50])[N:48]=[CH:47][CH:46]=2)[CH2:10]1)(C(C)(C)C)(C)C.[F-].C([N+](CCCC)(CCCC)CCCC)CCC>C1COCC1>[Cl:22][C:21]1[C:16]([O:15][C@H:12]2[CH2:13][CH2:14][C@@H:9]([OH:8])[CH2:10][C@@H:11]2[C:45]2[N:49]([CH3:50])[N:48]=[CH:47][CH:46]=2)=[CH:17][C:18]([F:44])=[C:19]([S:23]([N:26]([CH2:33][C:34]2[CH:39]=[CH:38][C:37]([O:40][CH3:41])=[CH:36][C:35]=2[O:42][CH3:43])[C:27]2[CH:32]=[CH:31][N:30]=[CH:29][N:28]=2)(=[O:25])=[O:24])[CH:20]=1"]}
{"input": "C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.COC1=CC=C(CN(C2=CC=NC=N2)S(=O)(=O)C2=CC(Cl)=C(O[C@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3C3=CC=NN3C)C=C2F)C(OC)=C1.[F-]", "output": "COC1=CC=C(CN(C2=CC=NC=N2)S(=O)(=O)C2=CC(Cl)=C(O[C@H]3CC[C@H](O)C[C@@H]3C3=CC=NN3C)C=C2F)C(OC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si]([O:8][C@H:9]1[CH2:14][CH2:13][C@H:12]([O:15][C:16]2[C:21]([Cl:22])=[CH:20][C:19]([S:23]([N:26]([CH2:33][C:34]3[CH:39]=[CH:38][C:37]([O:40][CH3:41])=[CH:36][C:35]=3[O:42][CH3:43])[C:27]3[CH:32]=[CH:31][N:30]=[CH:29][N:28]=3)(=[O:25])=[O:24])=[C:18]([F:44])[CH:17]=2)[C@@H:11]([C:45]2[N:49]([CH3:50])[N:48]=[CH:47][CH:46]=2)[CH2:10]1)(C(C)(C)C)(C)C.[F-].C([N+](CCCC)(CCCC)CCCC)CCC>C1COCC1>[Cl:22][C:21]1[C:16]([O:15][C@H:12]2[CH2:13][CH2:14][C@H:9]([OH:8])[CH2:10][C@@H:11]2[C:45]2[N:49]([CH3:50])[N:48]=[CH:47][CH:46]=2)=[CH:17][C:18]([F:44])=[C:19]([S:23]([N:26]([CH2:33][C:34]2[CH:39]=[CH:38][C:37]([O:40][CH3:41])=[CH:36][C:35]=2[O:42][CH3:43])[C:27]2[CH:32]=[CH:31][N:30]=[CH:29][N:28]=2)(=[O:25])=[O:24])[CH:20]=1"]}
{"input": "C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.COC1=CC=C(CN(C2=CC=NC=N2)S(=O)(=O)C2=CC(Cl)=C(O[C@@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C3=CC=NN3C)C=C2F)C(OC)=C1.[F-]", "output": "COC1=CC=C(CN(C2=CC=NC=N2)S(=O)(=O)C2=CC(Cl)=C(O[C@@H]3CC[C@H](O)C[C@H]3C3=CC=NN3C)C=C2F)C(OC)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Si]([O:8][C@H:9]1[CH2:14][CH2:13][C@@H:12]([O:15][C:16]2[C:21]([Cl:22])=[CH:20][C:19]([S:23]([N:26]([CH2:33][C:34]3[CH:39]=[CH:38][C:37]([O:40][CH3:41])=[CH:36][C:35]=3[O:42][CH3:43])[C:27]3[CH:32]=[CH:31][N:30]=[CH:29][N:28]=3)(=[O:25])=[O:24])=[C:18]([F:44])[CH:17]=2)[C@H:11]([C:45]2[N:49]([CH3:50])[N:48]=[CH:47][CH:46]=2)[CH2:10]1)(C(C)(C)C)(C)C.[F-].C([N+](CCCC)(CCCC)CCCC)CCC>C1COCC1>[Cl:22][C:21]1[C:16]([O:15][C@@H:12]2[CH2:13][CH2:14][C@H:9]([OH:8])[CH2:10][C@H:11]2[C:45]2[N:49]([CH3:50])[N:48]=[CH:47][CH:46]=2)=[CH:17][C:18]([F:44])=[C:19]([S:23]([N:26]([CH2:33][C:34]2[CH:39]=[CH:38][C:37]([O:40][CH3:41])=[CH:36][C:35]=2[O:42][CH3:43])[C:27]2[CH:32]=[CH:31][N:30]=[CH:29][N:28]=2)(=[O:25])=[O:24])[CH:20]=1"]}
{"input": "C1=CC=NC=C1.COC1=CC=C2C(=C1)OC[C@@H](C1=CC=CC(F)=C1)[C@H]2C1=CC=C(OCCN2CCCC2)C=C1.Cl", "output": "OC1=CC=C2C(=C1)OC[C@@H](C1=CC=CC(F)=C1)[C@H]2C1=CC=C(OCCN2CCCC2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([C@H:8]2[C@@H:17]([C:18]3[CH:23]=[CH:22][C:21]([O:24][CH2:25][CH2:26][N:27]4[CH2:31][CH2:30][CH2:29][CH2:28]4)=[CH:20][CH:19]=3)[C:16]3[C:11](=[CH:12][C:13]([O:32]C)=[CH:14][CH:15]=3)[O:10][CH2:9]2)[CH:5]=[CH:6][CH:7]=1.Cl.N1C=CC=CC=1>>[F:1][C:2]1[CH:3]=[C:4]([C@H:8]2[C@@H:17]([C:18]3[CH:23]=[CH:22][C:21]([O:24][CH2:25][CH2:26][N:27]4[CH2:28][CH2:29][CH2:30][CH2:31]4)=[CH:20][CH:19]=3)[C:16]3[C:11](=[CH:12][C:13]([OH:32])=[CH:14][CH:15]=3)[O:10][CH2:9]2)[CH:5]=[CH:6][CH:7]=1"]}
{"input": "FC1=CC=C2C(=C1)CCNC2C(F)(F)F.O=C(O)C1=NN2C=C(Br)C=NC2=C1", "output": "O=C(C1=NN2C=C(Br)C=NC2=C1)N1CCC2=CC(F)=CC=C2C1C(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[N:4][C:5]2[N:6]([N:8]=[C:9]([C:11]([OH:13])=O)[CH:10]=2)[CH:7]=1.[F:14][C:15]1[CH:16]=[C:17]2[C:22](=[CH:23][CH:24]=1)[CH:21]([C:25]([F:28])([F:27])[F:26])[NH:20][CH2:19][CH2:18]2>>[Br:1][C:2]1[CH:3]=[N:4][C:5]2[N:6]([N:8]=[C:9]([C:11]([N:20]3[CH2:19][CH2:18][C:17]4[C:22](=[CH:23][CH:24]=[C:15]([F:14])[CH:16]=4)[CH:21]3[C:25]([F:26])([F:27])[F:28])=[O:13])[CH:10]=2)[CH:7]=1"]}
{"input": "COCCO.NC1=C(Cl)C=NC(Cl)=C1Cl.[K+].[OH-]", "output": "COCCOC1=NC=C(Cl)C(N)=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH-].[K+].[NH2:3][C:4]1[C:9]([Cl:10])=[CH:8][N:7]=[C:6](Cl)[C:5]=1[Cl:12].[CH3:13][O:14][CH2:15][CH2:16][OH:17]>>[NH2:3][C:4]1[C:9]([Cl:10])=[CH:8][N:7]=[C:6]([O:17][CH2:16][CH2:15][O:14][CH3:13])[C:5]=1[Cl:12]"]}
{"input": "C1=CC=NC=C1.CC(=O)O.CCOC(C)=O.CS(=O)(=O)Cl.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.O.O=S(=O)(O)O", "output": "CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(OS(C)(=O)=O)CCC4(C)C3CC(O)C12C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C@@H:2]([C@@H:8]1[C@@:12]2([CH3:29])[C@@H:13]([OH:28])[CH2:14][C@@H:15]3[C@@:20]4([CH3:26])[CH2:21][CH2:22][C@@H:23]([OH:25])[CH2:24][C@H:19]4[CH2:18][C@@H:17]([OH:27])[C@H:16]3[C@@H:11]2[CH2:10][CH2:9]1)[CH2:3][CH2:4][C:5]([OH:7])=[O:6].[S:30](Cl)([CH3:33])(=[O:32])=[O:31].OS(O)(=O)=O.CC(=O)OCC>N1C=CC=CC=1.O.C(O)(=O)C>[OH:27][CH:17]1[CH:16]2[CH:15]([CH2:14][CH:13]([OH:28])[C:12]3([CH3:29])[CH:11]2[CH2:10][CH2:9][CH:8]3[CH:2]([CH3:1])[CH2:3][CH2:4][C:5]([OH:7])=[O:6])[C:20]2([CH3:26])[CH:19]([CH2:24][CH:23]([O:25][S:30]([CH3:33])(=[O:32])=[O:31])[CH2:22][CH2:21]2)[CH2:18]1"]}
{"input": "CC1=CC(OCC2CC2)=C(C)C=C1N.COC(OC)N(C)C", "output": "CC1=CC(OCC2CC2)=C(C)C=C1N=CN(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([CH2:4][O:5][C:6]2[C:11]([CH3:12])=[CH:10][C:9]([NH2:13])=[C:8]([CH3:14])[CH:7]=2)[CH2:3][CH2:2]1.CO[CH:17](OC)[N:18]([CH3:20])[CH3:19]>>[CH:1]1([CH2:4][O:5][C:6]2[C:11]([CH3:12])=[CH:10][C:9]([N:13]=[CH:17][N:18]([CH3:20])[CH3:19])=[C:8]([CH3:14])[CH:7]=2)[CH2:2][CH2:3]1"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(C)(C)OC(=O)N1CCN(CC2=CC=C(B3OC(C)(C)C(C)(C)O3)C=C2)CC1.CCOC(C)=O.COCCOC.O.O=C([O-])O.O=[N+]([O-])C1=CC=C(OC2=CC=NC3=C2SC(I)=C3)C(F)=C1.[Cs+].[F-].[Na+]", "output": "CC(C)(C)OC(=O)N1CCN(CC2=CC=C(C3=CC4=NC=CC(OC5=CC=C([N+](=O)[O-])C=C5F)=C4S3)C=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CC1(C)C(C)(C)OB([C:9]2[CH:28]=[CH:27][C:12]([CH2:13][N:14]3[CH2:19][CH2:18][N:17]([C:20]([O:22][C:23]([CH3:26])([CH3:25])[CH3:24])=[O:21])[CH2:16][CH2:15]3)=[CH:11][CH:10]=2)O1.[F:30][C:31]1[CH:47]=[C:46]([N+:48]([O-:50])=[O:49])[CH:45]=[CH:44][C:32]=1[O:33][C:34]1[CH:39]=[CH:38][N:37]=[C:36]2[CH:40]=[C:41](I)[S:42][C:35]=12.[F-].[Cs+].C([O-])(O)=O.[Na+]>CCOC(C)=O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.COCCOC.O>[F:30][C:31]1[CH:47]=[C:46]([N+:48]([O-:50])=[O:49])[CH:45]=[CH:44][C:32]=1[O:33][C:34]1[CH:39]=[CH:38][N:37]=[C:36]2[CH:40]=[C:41]([C:9]3[CH:28]=[CH:27][C:12]([CH2:13][N:14]4[CH2:19][CH2:18][N:17]([C:20]([O:22][C:23]([CH3:26])([CH3:25])[CH3:24])=[O:21])[CH2:16][CH2:15]4)=[CH:11][CH:10]=3)[S:42][C:35]=12"]}
{"input": "CCCC1CCC(C2CC3(CC(=C4SCCCS4)C3)C2)CC1.CCN(CC)CC.ClCCl.F.O=S(=O)(O)C(F)(F)F.O=S([O-])O.OC1=CC=C(F)C(F)=C1F.[Na+].[OH-]", "output": "CCCC1CCC(C2CC3(C2)CC(C(F)(F)OC2=CC(F)=C(F)C(F)=C2)C3)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([CH:4]1[CH2:9][CH2:8][CH:7]([CH:10]2[CH2:22][C:12]3([CH2:15][C:14](=C4SCCCS4)[CH2:13]3)[CH2:11]2)[CH2:6][CH2:5]1)[CH2:2][CH3:3].[F:23][C:24]([F:30])(F)S(O)(=O)=O.C(N(CC)CC)C.[F:38][C:39]1[CH:44]=[CH:43][C:42]([OH:45])=[C:41](F)[C:40]=1[F:47].[FH:48].F.F.C(N(CC)CC)C.[OH-].[Na+].S([O-])(O)=O>ClCCl>[F:23][C:24]([F:30])([O:45][C:42]1[CH:43]=[C:44]([F:48])[C:39]([F:38])=[C:40]([F:47])[CH:41]=1)[CH:14]1[CH2:15][C:12]2([CH2:11][CH:10]([CH:7]3[CH2:8][CH2:9][CH:4]([CH2:1][CH2:2][CH3:3])[CH2:5][CH2:6]3)[CH2:22]2)[CH2:13]1"]}
{"input": "C=C(CN1CCOCC1)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C.CCOC(C)=O.[Pd]", "output": "CC(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C@@H:2]1[CH2:29][CH2:28][C@@:27]2([CH3:30])[C@@H:4]([CH2:5][CH2:6][C@@H:7]3[C@@H:26]2[C:25](=[O:31])[CH2:24][C@@:23]2([CH3:32])[C@H:8]3[CH2:9][CH2:10][C@@H:11]2[C:12](=[O:22])[C:13](=[CH2:21])[CH2:14]N2CCOCC2)[CH2:3]1>[Pd].C(OCC)(=O)C>[CH3:14][CH:13]([CH3:21])[C:12](=[O:22])[C@@H:11]1[C@:23]2([CH3:32])[C@H:8]([C@H:7]3[C@H:26]([C:25](=[O:31])[CH2:24]2)[C@:27]2([CH3:30])[C@H:4]([CH2:3][C@H:2]([OH:1])[CH2:29][CH2:28]2)[CH2:5][CH2:6]3)[CH2:9][CH2:10]1"]}
{"input": "CC1=CC=C(N2CCN(C(=O)C3=CC=C(I)C=C3)CC2)C(C)=C1.O=S1(=O)CCN1", "output": "CC1=CC=C(N2CCN(C(=O)C3=CC=C(N4CCS4(=O)=O)C=C3)CC2)C(C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:7]=[C:6]([CH3:8])[CH:5]=[CH:4][C:3]=1[N:9]1[CH2:14][CH2:13][N:12]([C:15]([C:17]2[CH:22]=[CH:21][C:20](I)=[CH:19][CH:18]=2)=[O:16])[CH2:11][CH2:10]1.[S:24]1(=[O:29])(=[O:28])[CH2:27][CH2:26][NH:25]1>>[CH3:1][C:2]1[CH:7]=[C:6]([CH3:8])[CH:5]=[CH:4][C:3]=1[N:9]1[CH2:14][CH2:13][N:12]([C:15]([C:17]2[CH:22]=[CH:21][C:20]([N:25]3[CH2:26][CH2:27][S:24]3(=[O:29])=[O:28])=[CH:19][CH:18]=2)=[O:16])[CH2:11][CH2:10]1"]}
{"input": "CCO.CN1CC(=O)C=C(O)C1.COC(=O)/C=C(/C)N.O=CC1=C(Cl)C=CC=C1Cl", "output": "COC(=O)C1=C(C)NC2=C(C(=O)CN(C)C2)C1C1=C(Cl)C=CC=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[CH2:7][C:6](O)=[CH:5][C:4](=[O:9])[CH2:3]1.[Cl:10][C:11]1[CH:18]=[CH:17][CH:16]=[C:15]([Cl:19])[C:12]=1[CH:13]=O.[CH3:20][O:21][C:22](=[O:27])/[CH:23]=[C:24](\\[NH2:26])/[CH3:25]>C(O)C>[CH3:20][O:21][C:22]([C:23]1[CH:13]([C:12]2[C:11]([Cl:10])=[CH:18][CH:17]=[CH:16][C:15]=2[Cl:19])[C:5]2[C:4](=[O:9])[CH2:3][N:2]([CH3:1])[CH2:7][C:6]=2[NH:26][C:24]=1[CH3:25])=[O:27]"]}
{"input": "CC1=CC=CC=C1.CSC1=CC=C(B(O)O)C=C1.Cl.FC(F)(F)C1=NC(Cl)=C(C2=CC=CC=C2)C(C2=CC=CC=C2)=N1.O=C([O-])[O-].[K+]", "output": "CSC1=CC=C(C2=NC(C(F)(F)F)=NC(C3=CC=CC=C3)=C2C2=CC=CC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:7]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)=[C:6]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[N:5]=[C:4]([C:20]([F:23])([F:22])[F:21])[N:3]=1.C(=O)([O-])[O-].[K+].[K+].[CH3:30][S:31][C:32]1[CH:37]=[CH:36][C:35](B(O)O)=[CH:34][CH:33]=1.Cl>C1(C)C=CC=CC=1>[CH3:30][S:31][C:32]1[CH:37]=[CH:36][C:35]([C:2]2[C:7]([C:8]3[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=3)=[C:6]([C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=3)[N:5]=[C:4]([C:20]([F:23])([F:22])[F:21])[N:3]=2)=[CH:34][CH:33]=1"]}
{"input": "CN(C)CCN1CCOC2=CC([N+](=O)[O-])=CC=C21.[Pd]", "output": "CN(C)CCN1CCOC2=CC(N)=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]([CH3:18])[CH2:3][CH2:4][N:5]1[CH2:10][CH2:9][O:8][C:7]2[CH:11]=[C:12]([N+:15]([O-])=O)[CH:13]=[CH:14][C:6]1=2>[Pd]>[CH3:1][N:2]([CH3:18])[CH2:3][CH2:4][N:5]1[CH2:10][CH2:9][O:8][C:7]2[CH:11]=[C:12]([NH2:15])[CH:13]=[CH:14][C:6]1=2"]}
{"input": "CCCC(NC(=O)CC#N)C1=CC=C(OCOC)C=C1.CCCCCC.CCO.CCOC(C)=O.NCCC(=O)O.O.O=CC1=CC=CC(Br)=N1", "output": "CCCC(NC(=O)/C(C#N)=C/C1=CC=CC(Br)=N1)C1=CC=C(OCOC)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["NCCC(O)=O.[Br:7][C:8]1[N:13]=[C:12]([CH:14]=O)[CH:11]=[CH:10][CH:9]=1.[C:16]([CH2:18][C:19]([NH:21][CH:22]([C:26]1[CH:31]=[CH:30][C:29]([O:32][CH2:33][O:34][CH3:35])=[CH:28][CH:27]=1)[CH2:23][CH2:24][CH3:25])=[O:20])#[N:17]>C(O)C.O.CCOC(C)=O.CCCCCC>[Br:7][C:8]1[N:13]=[C:12](/[CH:14]=[C:18](\\[C:16]#[N:17])/[C:19]([NH:21][CH:22]([C:26]2[CH:27]=[CH:28][C:29]([O:32][CH2:33][O:34][CH3:35])=[CH:30][CH:31]=2)[CH2:23][CH2:24][CH3:25])=[O:20])[CH:11]=[CH:10][CH:9]=1"]}
{"input": "C1CCOC1.CC(C)C(=O)NC1=NC(CO)=CS1.O=[Mn]=O", "output": "CC(C)C(=O)NC1=NC(C=O)=CS1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([NH:6][C:7]1[S:8][CH:9]=[C:10]([CH2:12][OH:13])[N:11]=1)(=[O:5])[CH:2]([CH3:4])[CH3:3]>C1COCC1.O=[Mn]=O>[CH:12]([C:10]1[N:11]=[C:7]([NH:6][C:1](=[O:5])[CH:2]([CH3:3])[CH3:4])[S:8][CH:9]=1)=[O:13]"]}
{"input": "C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CC[Si](CC)(CC)O[C@@H](CI)C1=CC=C(Cl)C(NS(C)(=O)=O)=C1.[F-]", "output": "CS(=O)(=O)NC1=CC([C@@H]2CO2)=CC=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C@@H:8]([O:11][Si](CC)(CC)CC)[CH2:9]I)=[CH:4][C:3]=1[NH:19][S:20]([CH3:23])(=[O:22])=[O:21].CCCC[N+](CCCC)(CCCC)CCCC.[F-].C1COCC1>C1COCC1>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C@@H:8]2[CH2:9][O:11]2)=[CH:4][C:3]=1[NH:19][S:20]([CH3:23])(=[O:22])=[O:21]"]}
{"input": "CC(C)(C)C1=NOC(N2CCC(NC3CC3)CC2)=N1.O=C(O)C1=CN=C(C2=CN=CO2)C=N1", "output": "CC(C)(C)C1=NOC(N2CCC(N(C(=O)C3=CN=C(C4=CN=CO4)C=N3)C3CC3)CC2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[N:9]=[C:8]([N:10]2[CH2:15][CH2:14][CH:13]([NH:16][CH:17]3[CH2:19][CH2:18]3)[CH2:12][CH2:11]2)[O:7][N:6]=1)([CH3:4])([CH3:3])[CH3:2].[O:20]1[C:24]([C:25]2[N:26]=[CH:27][C:28]([C:31](O)=[O:32])=[N:29][CH:30]=2)=[CH:23][N:22]=[CH:21]1>>[C:1]([C:5]1[N:9]=[C:8]([N:10]2[CH2:11][CH2:12][CH:13]([N:16]([CH:17]3[CH2:19][CH2:18]3)[C:31]([C:28]3[CH:27]=[N:26][C:25]([C:24]4[O:20][CH:21]=[N:22][CH:23]=4)=[CH:30][N:29]=3)=[O:32])[CH2:14][CH2:15]2)[O:7][N:6]=1)([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "CC(C)(C)OC(=O)CN.CC1(CO)CN2C=C([N+](=O)[O-])N=C2O1.CCN(C(C)C)C(C)C.CN(C)C=O.Cl.ClCCl.O.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl", "output": "CC(C)(C)OC(=O)CNC(=O)OCC1(C)CN2C=C([N+](=O)[O-])N=C2O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[C:2]([O:6][C:7](=[O:10])[CH2:8][NH2:9])([CH3:5])([CH3:4])[CH3:3].C(N(CC)C(C)C)(C)C.ClC(Cl)(O[C:24](=[O:30])[O:25][C:26](Cl)(Cl)Cl)Cl.O[CH2:33][C:34]1(C)[O:38][C:37]2=[N:39][C:40]([N+:42]([O-:44])=[O:43])=[CH:41][N:36]2[CH2:35]1>C(Cl)Cl.CN(C=O)C.O>[C:2]([O:6][C:7](=[O:10])[CH2:8][NH:9][C:24]([O:25][CH2:26][C:34]1([CH3:33])[O:38][C:37]2=[N:39][C:40]([N+:42]([O-:44])=[O:43])=[CH:41][N:36]2[CH2:35]1)=[O:30])([CH3:5])([CH3:4])[CH3:3]"]}
{"input": "CCO.CCOC1=C(OCC)C(=O)C1=O.N#CC1=CC=CC(O)=C1N", "output": "CCOC1=C(NC2=C(O)C=CC=C2C#N)C(=O)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:9]([OH:10])=[CH:8][CH:7]=[CH:6][C:3]=1[C:4]#[N:5].[CH3:11][CH2:12][O:13][C:14]1[C:18](=O)[C:16](=[O:17])[C:15]=1[O:20]CC>C(O)C>[CH2:12]([O:13][C:14]1[C:15](=[O:20])[C:16](=[O:17])[C:18]=1[NH:1][C:2]1[C:3]([C:4]#[N:5])=[CH:6][CH:7]=[CH:8][C:9]=1[OH:10])[CH3:11]"]}
{"input": "C1CCOC1.CN(C)C=O.CSC1=C2C3=C(C=C(C4=CC=CC=C4)S3)CCC2=C(C(=O)O)S1.ClC1=NC=CO1", "output": "CSC1=C2C3=C(C=C(C4=CC=CC=C4)S3)CCC2=C(C(N)=O)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][S:2][C:3]1[S:4][C:5]([C:21]([OH:23])=O)=[C:6]2[CH2:14][CH2:13][C:12]3[CH:11]=[C:10]([C:15]4[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=4)[S:9][C:8]=3[C:7]=12.O1C=C[N:26]=C1Cl>O1CCCC1.CN(C)C=O>[CH3:1][S:2][C:3]1[S:4][C:5]([C:21]([NH2:26])=[O:23])=[C:6]2[CH2:14][CH2:13][C:12]3[CH:11]=[C:10]([C:15]4[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=4)[S:9][C:8]=3[C:7]=12"]}
{"input": "CC(=O)O.CC(=O)OC(C)=O.N=C(NO)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)NO)O3)C=C2)C=C1.[Pd]", "output": "N=C(N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N)O3)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["O[NH:2][C:3]([C:5]1[O:6][C:7]([C:10]2[CH:15]=[CH:14][C:13]([C:16]3[CH:21]=[CH:20][C:19]([C:22](=[NH:25])[NH:23]O)=[CH:18][CH:17]=3)=[CH:12][CH:11]=2)=[CH:8][CH:9]=1)=[NH:4].[C:26]([O:29]C(=O)C)(=[O:28])[CH3:27]>C(O)(=O)C.[Pd]>[C:26]([OH:29])(=[O:28])[CH3:27].[C:22]([C:19]1[CH:18]=[CH:17][C:16]([C:13]2[CH:14]=[CH:15][C:10]([C:7]3[O:6][C:5]([C:3]([NH2:4])=[NH:2])=[CH:9][CH:8]=3)=[CH:11][CH:12]=2)=[CH:21][CH:20]=1)(=[NH:23])[NH2:25]"]}
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{"input": "CN(C)C=O.COC(=O)CCl.COC1=CC=CC2=C1OC=C(O)C2=O.O.O=C([O-])[O-].[K+]", "output": "COC(=O)COC1=COC2=C(OC)C=CC=C2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[C:11](=[O:12])[C:10]2[C:5](=[C:6]([O:13][CH3:14])[CH:7]=[CH:8][CH:9]=2)[O:4][CH:3]=1.Cl[CH2:16][C:17]([O:19][CH3:20])=[O:18].C(=O)([O-])[O-].[K+].[K+].O>CN(C)C=O>[CH3:20][O:19][C:17](=[O:18])[CH2:16][O:1][C:2]1[C:11](=[O:12])[C:10]2[CH:9]=[CH:8][CH:7]=[C:6]([O:13][CH3:14])[C:5]=2[O:4][CH:3]=1"]}
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{"input": "CN(CC1=CC([N+](=O)[O-])=CC(F)=C1OCC(=O)C1CC1)C(=O)OC(C)(C)C.CO.[BH4-].[Na+]", "output": "CN(CC1=CC([N+](=O)[O-])=CC(F)=C1OCC(O)C1CC1)C(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([C:4](=[O:27])[CH2:5][O:6][C:7]2[C:22]([F:23])=[CH:21][C:20]([N+:24]([O-:26])=[O:25])=[CH:19][C:8]=2[CH2:9][N:10]([CH3:18])[C:11](=[O:17])[O:12][C:13]([CH3:16])([CH3:15])[CH3:14])[CH2:3][CH2:2]1.[BH4-].[Na+]>CO>[CH:1]1([CH:4]([OH:27])[CH2:5][O:6][C:7]2[C:22]([F:23])=[CH:21][C:20]([N+:24]([O-:26])=[O:25])=[CH:19][C:8]=2[CH2:9][N:10]([CH3:18])[C:11](=[O:17])[O:12][C:13]([CH3:16])([CH3:15])[CH3:14])[CH2:3][CH2:2]1"]}
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{"input": "C[C@]1(CN2C=NC3=CC=C(C#N)C=C32)CCC[C@]2(CO2)C1.ClCCl.O.O=C(O)C(F)(F)F.[Na+].[OH-]", "output": "C[C@]1(CN2C=NC3=CC=C(C#N)C=C32)CCC[C@@](O)(CO)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C@:2]1([CH2:10][N:11]2[C:15]3[CH:16]=[C:17]([C:20]#[N:21])[CH:18]=[CH:19][C:14]=3[N:13]=[CH:12]2)[CH2:9][CH2:8][CH2:7][C@@:4]2([O:6][CH2:5]2)[CH2:3]1.C(O)(C(F)(F)F)=[O:23].C(Cl)Cl.[OH-].[Na+]>O>[OH:6][C@@:4]1([CH2:5][OH:23])[CH2:7][CH2:8][CH2:9][C@@:2]([CH2:10][N:11]2[C:15]3[CH:16]=[C:17]([C:20]#[N:21])[CH:18]=[CH:19][C:14]=3[N:13]=[CH:12]2)([CH3:1])[CH2:3]1"]}
{"input": "C1COCCO1.CC(=O)O.COC1=CC2=C(C=C1OC)CC(=O)NCC2.[NaH]", "output": "COC1=CC2=C(C=C1OC)CCNCC2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O)(=O)C.[CH3:5][O:6][C:7]1[C:18]([O:19][CH3:20])=[CH:17][C:10]2[CH2:11][C:12](=O)[NH:13][CH2:14][CH2:15][C:9]=2[CH:8]=1.[Na]>O1CCOCC1>[CH3:5][O:6][C:7]1[C:18]([O:19][CH3:20])=[CH:17][C:10]2[CH2:11][CH2:12][NH:13][CH2:14][CH2:15][C:9]=2[CH:8]=1"]}
{"input": "COC(CCCNC(=O)C(=CC1=CC=C(N=[N+]=[N-])C=C1)NC(=O)C1=CC=C(CN2CCOCC2)C=C1)OC.O.O=P(O)(O)O", "output": "[N-]=[N+]=NC1=CC=C(C=C(NC(=O)C2=CC=C(CN3CCOCC3)C=C2)C(=O)NCCCC=O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]([C:4]1[CH:9]=[CH:8][C:7]([CH:10]=[C:11]([NH:23][C:24]([C:26]2[CH:31]=[CH:30][C:29]([CH2:32][N:33]3[CH2:38][CH2:37][O:36][CH2:35][CH2:34]3)=[CH:28][CH:27]=2)=[O:25])[C:12]([NH:14][CH2:15][CH2:16][CH2:17][CH:18](OC)[O:19]C)=[O:13])=[CH:6][CH:5]=1)=[N+:2]=[N-:3].P(=O)(O)(O)O>O>[N:1]([C:4]1[CH:5]=[CH:6][C:7]([CH:10]=[C:11]([NH:23][C:24]([C:26]2[CH:27]=[CH:28][C:29]([CH2:32][N:33]3[CH2:38][CH2:37][O:36][CH2:35][CH2:34]3)=[CH:30][CH:31]=2)=[O:25])[C:12]([NH:14][CH2:15][CH2:16][CH2:17][CH:18]=[O:19])=[O:13])=[CH:8][CH:9]=1)=[N+:2]=[N-:3]"]}
{"input": "C1CCOC1.COC(=O)C1=CN(C2=CC=C(S(C)(=O)=O)C=C2)C2=NC=CC=C12.Cl.[Na+].[OH-]", "output": "CS(=O)(=O)C1=CC=C(N2C=C(C(=O)O)C3=CC=CN=C32)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH-].[Na+].[CH3:3][S:4]([C:7]1[CH:12]=[CH:11][C:10]([N:13]2[C:17]3=[N:18][CH:19]=[CH:20][CH:21]=[C:16]3[C:15]([C:22]([O:24]C)=[O:23])=[CH:14]2)=[CH:9][CH:8]=1)(=[O:6])=[O:5].Cl>O1CCCC1>[CH3:3][S:4]([C:7]1[CH:12]=[CH:11][C:10]([N:13]2[C:17]3=[N:18][CH:19]=[CH:20][CH:21]=[C:16]3[C:15]([C:22]([OH:24])=[O:23])=[CH:14]2)=[CH:9][CH:8]=1)(=[O:5])=[O:6]"]}
{"input": "N.S=C1NC2=CC(N3CCOCC3)=CC=C2C2CCCC12", "output": "NC1=NC2=CC(N3CCOCC3)=CC=C2C2CCCC12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1([C:7]2[CH:8]=[CH:9][C:10]3[CH:11]4[CH2:20][CH2:19][CH2:18][CH:12]4[C:13](=S)[NH:14][C:15]=3[CH:16]=2)[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.[NH3:21]>>[NH2:21][C:13]1[CH:12]2[CH2:18][CH2:19][CH2:20][CH:11]2[C:10]2[CH:9]=[CH:8][C:7]([N:1]3[CH2:6][CH2:5][O:4][CH2:3][CH2:2]3)=[CH:16][C:15]=2[N:14]=1"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1COCCO1.CC1=CC2=C(SC(Cl)=N2)C(Br)=C1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.CCOC(C)=O.CN1N=CC2=CC(C3=CC=CC(B4OC(C)(C)C(C)(C)O4)=C3)=CC=C21.O=C([O-])[O-].[K+]", "output": "CC1=CC2=C(SC(C3=CC=CC(C4=CC=C5C(=C4)C=NN5C)=C3)=N2)C(Br)=C1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:7][CH2:8][C@H:9]([C:15]1[C:24]([CH3:25])=[CH:23][C:18]2[N:19]=[C:20](Cl)[S:21][C:17]=2[C:16]=1[Br:26])[O:10][C:11]([CH3:14])([CH3:13])[CH3:12])(=[O:6])[C:2]([CH3:5])([CH3:4])[CH3:3].[CH3:27][N:28]1[C:36]2[C:31](=[CH:32][C:33]([C:37]3[CH:42]=[CH:41][CH:40]=[C:39](B4OC(C)(C)C(C)(C)O4)[CH:38]=3)=[CH:34][CH:35]=2)[CH:30]=[N:29]1.C([O-])([O-])=O.[K+].[K+].CCOC(C)=O>O1CCOCC1.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[C:1]([O:7][CH2:8][C@H:9]([C:15]1[C:24]([CH3:25])=[CH:23][C:18]2[N:19]=[C:20]([C:41]3[CH:40]=[CH:39][CH:38]=[C:37]([C:33]4[CH:32]=[C:31]5[C:36](=[CH:35][CH:34]=4)[N:28]([CH3:27])[N:29]=[CH:30]5)[CH:42]=3)[S:21][C:17]=2[C:16]=1[Br:26])[O:10][C:11]([CH3:14])([CH3:13])[CH3:12])(=[O:6])[C:2]([CH3:5])([CH3:4])[CH3:3]"]}
{"input": "CCS(=O)(=O)C1=CC=C(CNC(=O)C2=CN=C3C(=C2)CN(C(=O)OC(C)(C)C)[C@H]3C(C)C)N=C1.CCS(=O)(=O)C1=CC=C(CNC(=O)C2=CN=C3C(=C2)CN[C@H]3C(C)C)C=C1", "output": "CCS(=O)(=O)C1=CC=C(CNC(=O)C2=CN=C3C(=C2)CN[C@H]3C(C)C)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(S(C1C=CC(CNC(C2C=C3CN[C@@H](C(C)C)C3=NC=2)=O)=CC=1)(=O)=O)C.[CH2:28]([S:30]([C:33]1[CH:34]=[CH:35][C:36]([CH2:39][NH:40][C:41]([C:43]2[CH:44]=[C:45]3[CH2:51][N:50](C(OC(C)(C)C)=O)[C@@H:49]([CH:59]([CH3:61])[CH3:60])[C:46]3=[N:47][CH:48]=2)=[O:42])=[N:37][CH:38]=1)(=[O:32])=[O:31])[CH3:29]>>[CH2:28]([S:30]([C:33]1[CH:34]=[CH:35][C:36]([CH2:39][NH:40][C:41]([C:43]2[CH:44]=[C:45]3[CH2:51][NH:50][C@@H:49]([CH:59]([CH3:60])[CH3:61])[C:46]3=[N:47][CH:48]=2)=[O:42])=[N:37][CH:38]=1)(=[O:31])=[O:32])[CH3:29]"]}
{"input": "C1CCOC1.CC(=O)OC(C)=O.CCCCCCCCCCCCC(O)C1=CC(=O)OC1C.CCN(CC)CC.CN(C)C1=CC=NC=C1", "output": "CCCCCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH:2]([C:15]1[CH:19]([CH3:20])[O:18][C:17](=[O:21])[CH:16]=1)[CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH3:14].[C:22](OC(=O)C)(=[O:24])[CH3:23].C(N(CC)CC)C>CN(C)C1C=CN=CC=1.C1COCC1>[C:22]([O:1][CH:2]([C:15]1[CH:19]([CH3:20])[O:18][C:17](=[O:21])[CH:16]=1)[CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH3:14])(=[O:24])[CH3:23]"]}
{"input": "C.CCO.C[C@H](C1=CC=CC=C1)N1C[C@H](CC2(NC(=O)OC(C)(C)C)CCC2)CC1=O.[Pd]", "output": "CC(C)(C)OC(=O)NC1(C[C@H]2CCNC2)CCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([NH:8][C:9]1([CH2:13][C@H:14]2[CH2:18][N:17]([C@@H](C3C=CC=CC=3)C)[C:16](=O)[CH2:15]2)[CH2:12][CH2:11][CH2:10]1)=[O:7])([CH3:4])([CH3:3])[CH3:2]>[C].[Pd].C(O)C>[C:1]([O:5][C:6]([NH:8][C:9]1([CH2:13][C@H:14]2[CH2:15][CH2:16][NH:17][CH2:18]2)[CH2:10][CH2:11][CH2:12]1)=[O:7])([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "CC(=O)N1CCC(C(=O)Cl)CC1.COC1=CC=CC(F)=C1.Cl.ClCCCl.[Al+3].[Cl-]", "output": "COC1=CC=C(C(=O)C2CCN(C(C)=O)CC2)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([O:8][CH3:9])[CH:3]=1.[Cl-].[Al+3].[Cl-].[Cl-].[C:14]([N:17]1[CH2:22][CH2:21][CH:20]([C:23](Cl)=[O:24])[CH2:19][CH2:18]1)(=[O:16])[CH3:15].Cl>ClCCCl>[C:14]([N:17]1[CH2:18][CH2:19][CH:20]([C:23](=[O:24])[C:7]2[CH:6]=[CH:5][C:4]([O:8][CH3:9])=[CH:3][C:2]=2[F:1])[CH2:21][CH2:22]1)(=[O:16])[CH3:15]"]}
{"input": "CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CCOC(=O)C1(CCCN2C(=O)C=CC3=CC=C(OC)C=C32)CCNCC1.ClC(Cl)Cl.ClCCl.O=C([O-])O.O=C/C=C/C1=CC=CO1.[Na+]", "output": "CCOC(=O)C1(CCCN2C(=O)C=CC3=CC=C(OC)C=C32)CCN(C/C=C/C2=CC=CO2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:12]=[C:11]2[C:6]([CH:7]=[CH:8][C:9](=[O:27])[N:10]2[CH2:13][CH2:14][CH2:15][C:16]2([C:22]([O:24][CH2:25][CH3:26])=[O:23])[CH2:21][CH2:20][NH:19][CH2:18][CH2:17]2)=[CH:5][CH:4]=1.[O:28]1[CH:32]=[CH:31][CH:30]=[C:29]1/[CH:33]=[CH:34]/[CH:35]=O.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C(=O)([O-])O.[Na+]>C(Cl)(Cl)Cl.C(O)(=O)C.ClCCl>[O:28]1[CH:32]=[CH:31][CH:30]=[C:29]1/[CH:33]=[CH:34]/[CH2:35][N:19]1[CH2:20][CH2:21][C:16]([CH2:15][CH2:14][CH2:13][N:10]2[C:11]3[C:6](=[CH:5][CH:4]=[C:3]([O:2][CH3:1])[CH:12]=3)[CH:7]=[CH:8][C:9]2=[O:27])([C:22]([O:24][CH2:25][CH3:26])=[O:23])[CH2:17][CH2:18]1"]}
{"input": "CCOC1=CC(C(C)(C)C)=NC=C1C1=N[C@@](C)(C2=CC=C(Cl)C=C2)[C@@](C)(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CC(=O)O)CC1.Cl.NC1=CC=CN=C1", "output": "CCOC1=CC(C(C)(C)C)=NC=C1C1=N[C@@](C)(C2=CC=C(Cl)C=C2)[C@@](C)(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CC(=O)NC2=CC=CN=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[C:2]([C:6]1[N:11]=[CH:10][C:9]([C:12]2[N:13]([C:33]([N:35]3[CH2:40][CH2:39][N:38]([CH2:41][C:42](O)=[O:43])[CH2:37][CH2:36]3)=[O:34])[C@@:14]([C:26]3[CH:31]=[CH:30][C:29]([Cl:32])=[CH:28][CH:27]=3)([CH3:25])[C@@:15]([C:18]3[CH:23]=[CH:22][C:21]([Cl:24])=[CH:20][CH:19]=3)([CH3:17])[N:16]=2)=[C:8]([O:45][CH2:46][CH3:47])[CH:7]=1)([CH3:5])([CH3:4])[CH3:3].[N:48]1[CH:53]=[CH:52][CH:51]=[C:50]([NH2:54])[CH:49]=1>>[C:2]([C:6]1[N:11]=[CH:10][C:9]([C:12]2[N:13]([C:33]([N:35]3[CH2:40][CH2:39][N:38]([CH2:41][C:42]([NH:54][C:50]4[CH:49]=[N:48][CH:53]=[CH:52][CH:51]=4)=[O:43])[CH2:37][CH2:36]3)=[O:34])[C@@:14]([C:26]3[CH:27]=[CH:28][C:29]([Cl:32])=[CH:30][CH:31]=3)([CH3:25])[C@@:15]([C:18]3[CH:19]=[CH:20][C:21]([Cl:24])=[CH:22][CH:23]=3)([CH3:17])[N:16]=2)=[C:8]([O:45][CH2:46][CH3:47])[CH:7]=1)([CH3:3])([CH3:4])[CH3:5]"]}
{"input": "Br.C1COCCO1.CN1CCC[C@@H](OC2=CC=NC3=C2C2=CC(C#N)=NC=C2N3COCC[Si](C)(C)C)C1.Cl.[Na+].[OH-]", "output": "CN1CCC[C@@H](OC2=CC=NC3=C2C2=CC(C#N)=NC=C2N3)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[CH2:7][CH2:6][CH2:5][C@@H:4]([O:8][C:9]2[C:17]3[C:16]4[CH:18]=[C:19]([C:22]#[N:23])[N:20]=[CH:21][C:15]=4[N:14](COCC[Si](C)(C)C)[C:13]=3[N:12]=[CH:11][CH:10]=2)[CH2:3]1.Br.[OH-].[Na+].Cl>O1CCOCC1>[CH3:1][N:2]1[CH2:7][CH2:6][CH2:5][C@@H:4]([O:8][C:9]2[C:17]3[C:16]4[CH:18]=[C:19]([C:22]#[N:23])[N:20]=[CH:21][C:15]=4[NH:14][C:13]=3[N:12]=[CH:11][CH:10]=2)[CH2:3]1"]}
{"input": "CC(=O)N(CC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)C1CCCN(C(=O)OC(C)C)C2=C(Br)C=C(C)C=C21.CC(=O)N(CC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)C1CCCN(C(=O)OC(C)C)C2=CC(N)=CC=C21", "output": "CC(=O)N(CC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)C1CCCN(C(=O)OC(C)C)C2=C(N)C=C(C)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([N:4]([CH2:24][C:25]1[CH:30]=[C:29]([C:31]([F:34])([F:33])[F:32])[CH:28]=[C:27]([C:35]([F:38])([F:37])[F:36])[CH:26]=1)[CH:5]1[CH2:11][CH2:10][CH2:9][N:8]([C:12]([O:14][CH:15]([CH3:17])[CH3:16])=[O:13])[C:7]2[C:18](Br)=[CH:19][C:20]([CH3:22])=[CH:21][C:6]1=2)(=[O:3])[CH3:2].C([N:42](CC1C=C(C(F)(F)F)C=C(C(F)(F)F)C=1)C1CCCN(C(OC(C)C)=O)C2C=C(N)C=CC1=2)(=O)C>>[C:1]([N:4]([CH2:24][C:25]1[CH:30]=[C:29]([C:31]([F:34])([F:33])[F:32])[CH:28]=[C:27]([C:35]([F:38])([F:37])[F:36])[CH:26]=1)[CH:5]1[CH2:11][CH2:10][CH2:9][N:8]([C:12]([O:14][CH:15]([CH3:17])[CH3:16])=[O:13])[C:7]2[C:18]([NH2:42])=[CH:19][C:20]([CH3:22])=[CH:21][C:6]1=2)(=[O:3])[CH3:2]"]}
{"input": "CCCCCC.CCN(CC)C(=O)NC1=CC=C(S(=O)(=O)Cl)C=C1.CCOC(C)=O.C[Si](C)(C)OCCOCCNC1(C2=CC=CC=C2Cl)C(=O)NC2=CC=C(Cl)C=C21", "output": "CCN(CC)C(=O)NC1=CC=C(S(=O)(=O)N2C(=O)C(NCCOCCO)(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C32)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][C:6](=[O:11])[C:5]2([C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=1[Cl:29])[NH:12][CH2:13][CH2:14][O:15][CH2:16][CH2:17][O:18][Si](C)(C)C.[CH2:30]([N:32]([CH2:46][CH3:47])[C:33](=[O:45])[NH:34][C:35]1[CH:40]=[CH:39][C:38]([S:41](Cl)(=[O:43])=[O:42])=[CH:37][CH:36]=1)[CH3:31]>CCOC(C)=O.CCCCCC>[Cl:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[N:7]([S:41]([C:38]1[CH:37]=[CH:36][C:35]([NH:34][C:33]([N:32]([CH2:46][CH3:47])[CH2:30][CH3:31])=[O:45])=[CH:40][CH:39]=1)(=[O:43])=[O:42])[C:6](=[O:11])[C:5]2([C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=1[Cl:29])[NH:12][CH2:13][CH2:14][O:15][CH2:16][CH2:17][OH:18]"]}
{"input": "COC1=CC(C(F)(F)F)=NC(N=C=O)=N1.ClCCl.OC1=CC=CC=C1", "output": "COC1=CC(C(F)(F)F)=NC(NC(=O)OC2=CC=CC=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([OH:7])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[N:8]([C:11]1[N:16]=[C:15]([O:17][CH3:18])[CH:14]=[C:13]([C:19]([F:22])([F:21])[F:20])[N:12]=1)=[C:9]=[O:10]>C(Cl)Cl>[CH3:18][O:17][C:15]1[CH:14]=[C:13]([C:19]([F:20])([F:22])[F:21])[N:12]=[C:11]([NH:8][C:9]([O:7][C:1]2[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=2)=[O:10])[N:16]=1"]}
{"input": "COC(=O)N(CC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[C@@H]1C[C@H](C2CC2)N(C(=O)Cl)C2=CC=C(C(F)(F)F)C=C21.OCC(F)(F)F", "output": "COC(=O)N(CC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[C@@H]1C[C@H](C2CC2)N(C(=O)OCC(F)(F)F)C2=CC=C(C(F)(F)F)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:40])([F:39])[C:3]1[CH:4]=[C:5]([CH:32]=[C:33]([C:35]([F:38])([F:37])[F:36])[CH:34]=1)[CH2:6][N:7]([C:28]([O:30][CH3:31])=[O:29])[C@H:8]1[C:17]2[C:12](=[CH:13][CH:14]=[C:15]([C:18]([F:21])([F:20])[F:19])[CH:16]=2)[N:11]([C:22](Cl)=[O:23])[C@@H:10]([CH:25]2[CH2:27][CH2:26]2)[CH2:9]1.[F:41][C:42]([F:46])([F:45])[CH2:43][OH:44]>>[F:41][C:42]([F:46])([F:45])[CH2:43][O:44][C:22]([N:11]1[C:12]2[C:17](=[CH:16][C:15]([C:18]([F:21])([F:20])[F:19])=[CH:14][CH:13]=2)[C@H:8]([N:7]([CH2:6][C:5]2[CH:4]=[C:3]([C:2]([F:40])([F:39])[F:1])[CH:34]=[C:33]([C:35]([F:36])([F:37])[F:38])[CH:32]=2)[C:28]([O:30][CH3:31])=[O:29])[CH2:9][C@@H:10]1[CH:25]1[CH2:26][CH2:27]1)=[O:23]"]}
{"input": "C=CCOC1(C)CCN(C2=C([C@H](OC(C)(C)C)C(=O)OC)C(C)=NC3=CC(C4=CC=CC(C5=C(O[C@@H](C)CC=C)C=CC(Cl)=C5C)=C4)=NN23)CC1.C=CCOC1(C)CCN(C2=C([C@H](OC(C)(C)C)C(=O)OC)C(C)=NC3=CC(C4=CC=CC(C5=CC(Cl)=C(C)C=C5O[C@@H](C)CC=C)=C4)=NN23)CC1.C=CC[C@H](C)OC1=CC(C)=C(Cl)C=C1Br.C=CC[C@H](C)OC1=CC=C(Cl)C(C)=C1Br", "output": "CC1=NC2=CC3=NN2C(=C1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCC[C@H](C)OC1=CC(C#N)=CC=C1C1=CC3=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:4][C:5]1([CH3:51])[CH2:10][CH2:9][N:8]([C:11]2[N:16]3[N:17]=[C:18]([C:20]4[CH:21]=[C:22]([C:26]5[CH:31]=[C:30](Cl)[C:29]([CH3:33])=[CH:28][C:27]=5[O:34][C@H:35]([CH2:37][CH:38]=[CH2:39])[CH3:36])[CH:23]=[CH:24][CH:25]=4)[CH:19]=[C:15]3[N:14]=[C:13]([CH3:40])[C:12]=2[C@H:41]([O:46][C:47]([CH3:50])([CH3:49])[CH3:48])[C:42]([O:44]C)=[O:43])[CH2:7][CH2:6]1)C=C.C(OC1(C)CC[N:59](C2N3N=C(C4C=C(C5C(O[C@H](CC=C)C)=CC=C(Cl)C=5C)C=CC=4)C=C3N=C(C)C=2[C@H](OC(C)(C)C)C(OC)=O)CC1)C=C.BrC1C=C(Cl)C(C)=CC=1O[C@H](CC=C)C.BrC1C(C)=C(Cl)C=CC=1O[C@H](CC=C)C>>[C:47]([O:46][C@@H:41]([C:12]1[C:13]([CH3:40])=[N:14][C:15]2=[CH:19][C:18]3=[N:17][N:16]2[C:11]=1[N:8]1[CH2:7][CH2:6][C:5]([CH3:51])([O:4][CH2:1][CH2:39][CH2:38][CH2:37][C@H:35]([CH3:36])[O:34][C:27]2[CH:28]=[C:29]([C:33]#[N:59])[CH:30]=[CH:31][C:26]=2[C:22]2[CH:21]=[C:20]3[CH:25]=[CH:24][CH:23]=2)[CH2:10][CH2:9]1)[C:42]([OH:44])=[O:43])([CH3:48])([CH3:49])[CH3:50]"]}
{"input": "O=CC1=CC=C(C=O)C=C1.O=CC1=CC=C(CO)C=C1.OCC1=CC=C(CO)C=C1", "output": "O=CC1=CC=CC=C1CO", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["OC[C:3]1[CH:10]=[CH:9][C:6]([CH:7]=[O:8])=[CH:5][CH:4]=1.C1(CO)C=CC([CH2:17][OH:18])=CC=1.C(=O)C1C=CC(C=O)=CC=1>>[OH:18][CH2:17][C:5]1[CH:4]=[CH:3][CH:10]=[CH:9][C:6]=1[CH:7]=[O:8]"]}
{"input": "C=CC1=CC(OC[C@@H]2CCN2C(=O)OC(C)(C)C)=CN=C1Cl.CO.[Pt]", "output": "CCC1=CC(OC[C@@H]2CCN2C(=O)OC(C)(C)C)=CN=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:7]([CH:8]=[CH2:9])=[CH:6][C:5]([O:10][CH2:11][C@@H:12]2[CH2:15][CH2:14][N:13]2[C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])=[CH:4][N:3]=1>CO.[Pt]>[Cl:1][C:2]1[C:7]([CH2:8][CH3:9])=[CH:6][C:5]([O:10][CH2:11][C@@H:12]2[CH2:15][CH2:14][N:13]2[C:16]([O:18][C:19]([CH3:20])([CH3:22])[CH3:21])=[O:17])=[CH:4][N:3]=1"]}
{"input": "CC(C)=O.CC(O)(C#N)C1=CC=CC=C1.[C-]#N.[K+].[NH4+].[Na+].[OH-]", "output": "C[C@H](NC1=CC=CC=C1)C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["OC([C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1)(C)C#N.[CH3:12][C:13]([CH3:15])=O.[OH-:16].[Na+].[NH4+:18].[OH-:19]>[C-]#N.[K+]>[C:6]1([NH:18][C@H:13]([C:15]([OH:19])=[O:16])[CH3:12])[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1"]}
{"input": "CC1(C)C(C(=O)OCC2=CC=C([N+](=O)[O-])C=C2)N2C(=O)C(NC(=O)COC3=CC=CC=C3)[C@H]2S1=O.CC1=CC=CC=C1.CC1CO1.[Ca+2].[O-2]", "output": "C=C1CS(=O)[C@@H]2C(NC(=O)COC3=CC=CC=C3)C(=O)N2C1C(=O)OCC1=CC=C([N+](=O)[O-])C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O-2].[Ca+2].[O:3]([CH2:10][C:11]([NH:13][CH:14]1[C:36](=[O:37])[N:16]2[CH:17]([C:23]([O:25][CH2:26][C:27]3[CH:32]=[CH:31][C:30]([N+:33]([O-:35])=[O:34])=[CH:29][CH:28]=3)=[O:24])[C:18]([CH3:22])([CH3:21])[S:19](=[O:20])[C@H:15]12)=[O:12])[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.C1OC1C>C1(C)C=CC=CC=1>[O:3]([CH2:10][C:11]([NH:13][CH:14]1[C:36](=[O:37])[N:16]2[CH:17]([C:23]([O:25][CH2:26][C:27]3[CH:32]=[CH:31][C:30]([N+:33]([O-:35])=[O:34])=[CH:29][CH:28]=3)=[O:24])[C:18](=[CH2:21])[CH2:22][S:19](=[O:20])[C@H:15]12)=[O:12])[C:4]1[CH:5]=[CH:6][CH:7]=[CH:8][CH:9]=1"]}
{"input": "C[Si](C)(C)CCOCN1C(C2=C3C(N)=NC=CN3C(C3CCC3)=N2)=CC2=CC=CN=C21.Cl", "output": "NC1=NC=CN2C(C3CCC3)=NC(C3=CC4=CC=CN=C4N3)=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([C:5]2[N:9]3[CH:10]=[CH:11][N:12]=[C:13]([NH2:14])[C:8]3=[C:7]([C:15]3[N:23](COCC[Si](C)(C)C)[C:18]4=[N:19][CH:20]=[CH:21][CH:22]=[C:17]4[CH:16]=3)[N:6]=2)[CH2:4][CH2:3][CH2:2]1.Cl>>[CH:1]1([C:5]2[N:9]3[CH:10]=[CH:11][N:12]=[C:13]([NH2:14])[C:8]3=[C:7]([C:15]3[NH:23][C:18]4=[N:19][CH:20]=[CH:21][CH:22]=[C:17]4[CH:16]=3)[N:6]=2)[CH2:2][CH2:3][CH2:4]1"]}
{"input": "CCN(CC)CC.COC1=CC(C(O)C2=CC=CC=C2[N+](=O)[O-])=C(Br)C=N1.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl", "output": "COC1=CC(C(=O)C2=CC=CC=C2[N+](=O)[O-])=C(Br)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CS(C)=O.C(Cl)(=O)C(Cl)=O.[N+:11]([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=1[CH:20]([C:22]1[C:27]([Br:28])=[CH:26][N:25]=[C:24]([O:29][CH3:30])[CH:23]=1)[OH:21])([O-:13])=[O:12].C(N(CC)CC)C>ClCCl>[N+:11]([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=1[C:20]([C:22]1[C:27]([Br:28])=[CH:26][N:25]=[C:24]([O:29][CH3:30])[CH:23]=1)=[O:21])([O-:13])=[O:12]"]}
{"input": "C[C@@H]1NC2=NC(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)=CC=C2NC1=O.Cl", "output": "CN[C@@H](C)C(=O)NC1=CC=C2NC(=O)[C@H](C)NC2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(O[C:6](=O)[N:7](C)[C@H:8]([C:10](=[O:24])[NH:11][C:12]1[CH:13]=[CH:14][C:15]2[NH:20][C:19](=[O:21])[C@H:18]([CH3:22])[NH:17][C:16]=2[N:23]=1)[CH3:9])(C)(C)C.[ClH:27]>>[ClH:27].[CH3:6][NH:7][C@@H:8]([CH3:9])[C:10]([NH:11][C:12]1[CH:13]=[CH:14][C:15]2[NH:20][C:19](=[O:21])[C@H:18]([CH3:22])[NH:17][C:16]=2[N:23]=1)=[O:24]"]}
{"input": "CC(=O)O.CCOCC.COC(=O)C1CCC(OC)=N1.O=C([O-])[O-].[K+].[N-]=[N+]=[N-].[Na+]", "output": "COC(=O)C1CCC2=NN=NN21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CO[C:3]1[CH2:4][CH2:5][CH:6]([C:8]([O:10][CH3:11])=[O:9])[N:7]=1.[N-:12]=[N+:13]=[N-:14].[Na+].C(=O)([O-])[O-].[K+].[K+]>C(O)(=O)C.C(OCC)C>[N:12]1[N:13]=[N:14][N:7]2[CH:6]([C:8]([O:10][CH3:11])=[O:9])[CH2:5][CH2:4][C:3]=12"]}
{"input": "C1CCNCC1.CCO.CCOC(=O)C1=C(NC2=CC=CC=C2Cl)OCC1=O.O=CC1=CNC2=NC=CC=C12", "output": "CCOC(=O)C1=C(NC2=CC=CC=C2Cl)OC(=CC2=CNC3=NC=CC=C23)C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[NH:8][C:9]1[O:10][CH2:11][C:12](=[O:19])[C:13]=1[C:14]([O:16][CH2:17][CH3:18])=[O:15].[NH:20]1[C:28]2[C:23](=[CH:24][CH:25]=[CH:26][N:27]=2)[C:22]([CH:29]=O)=[CH:21]1.N1CCCCC1>C(O)C>[NH:20]1[C:28]2=[N:27][CH:26]=[CH:25][CH:24]=[C:23]2[C:22]([CH:29]=[C:11]2[O:10][C:9]([NH:8][C:3]3[CH:4]=[CH:5][CH:6]=[CH:7][C:2]=3[Cl:1])=[C:13]([C:14]([O:16][CH2:17][CH3:18])=[O:15])[C:12]2=[O:19])=[CH:21]1"]}
{"input": "CC(=O)C=CC1=CC=CC=C1.CCOCC.CN[C@H](CN1CCCCC1)C1=CC=CC=C1.[Cu]I.[Li]CCCC", "output": "CCCCC(CC(C)=O)C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CN[C@@H:3]([C:11]1C=CC=C[CH:12]=1)[CH2:4]N1CCCCC1.C([Li])CCC.[C:22]1([CH:28]=[CH:29][C:30](=[O:32])[CH3:31])[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1>CCOCC.[Cu]I>[C:22]1([CH:28]([CH2:4][CH2:3][CH2:11][CH3:12])[CH2:29][C:30](=[O:32])[CH3:31])[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1"]}
{"input": "CC1=C(C#N)C(C)=C(C(=O)O)N1.Cl.NC(=O)C1=CC(Cl)=NC(N2CCC(N)CC2)=C1", "output": "CC1=C(C#N)C(C)=C(C(=O)NC2CCN(C3=CC(C(N)=O)=CC(Cl)=N3)CC2)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[NH2:2][CH:3]1[CH2:8][CH2:7][N:6]([C:9]2[CH:10]=[C:11]([CH:15]=[C:16]([Cl:18])[N:17]=2)[C:12]([NH2:14])=[O:13])[CH2:5][CH2:4]1.[C:19]([C:21]1[C:22]([CH3:30])=[C:23]([C:27](O)=[O:28])[NH:24][C:25]=1[CH3:26])#[N:20]>>[Cl:18][C:16]1[CH:15]=[C:11]([CH:10]=[C:9]([N:6]2[CH2:5][CH2:4][CH:3]([NH:2][C:27]([C:23]3[NH:24][C:25]([CH3:26])=[C:21]([C:19]#[N:20])[C:22]=3[CH3:30])=[O:28])[CH2:8][CH2:7]2)[N:17]=1)[C:12]([NH2:14])=[O:13]"]}
{"input": "CCI.COC1=CC=C2C(S(C)(=O)=O)=NC(C)=C(C3=CC=CC=C3)C2=C1", "output": "CCS(=O)(=O)C1=NC(C)=C(C2=CC=CC=C2)C2=CC(OC)=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[C:9]([S:13]([CH3:16])(=[O:15])=[O:14])=[N:8][C:7]([CH3:17])=[C:6]2[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1.I[CH2:25]C>>[CH2:16]([S:13]([C:9]1[C:10]2[C:5](=[CH:4][C:3]([O:2][CH3:1])=[CH:12][CH:11]=2)[C:6]([C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)=[C:7]([CH3:17])[N:8]=1)(=[O:14])=[O:15])[CH3:25]"]}
{"input": "CCCC=CC(=O)O.CCN(CC)CC.CSCCl", "output": "CCCC=CC(=O)OCSC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([OH:8])(=[O:7])[CH:2]=[CH:3][CH2:4][CH2:5][CH3:6].[CH3:9][S:10][CH2:11]Cl.C(N(CC)CC)C>>[C:1]([O:8][CH2:9][S:10][CH3:11])(=[O:7])[CH:2]=[CH:3][CH2:4][CH2:5][CH3:6]"]}
{"input": "C#CC1=CC=C(C)C=C1.CC1=NN2C=C(Br)C=NC2=C1", "output": "CC1=CC=C(C#CC2=CN3N=C(C)C=C3N=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[N:4][C:5]2[N:6]([N:8]=[C:9]([CH3:11])[CH:10]=2)[CH:7]=1.[C:12]([C:14]1[CH:19]=[CH:18][C:17]([CH3:20])=[CH:16][CH:15]=1)#[CH:13]>>[CH3:11][C:9]1[CH:10]=[C:5]2[N:4]=[CH:3][C:2]([C:13]#[C:12][C:14]3[CH:19]=[CH:18][C:17]([CH3:20])=[CH:16][CH:15]=3)=[CH:7][N:6]2[N:8]=1"]}
{"input": "C1CCOC1.COCOC1=CN=C(Cl)C=C1I.Cl.O=C([O-])O.[Na+]", "output": "OC1=CN=C(Cl)C=C1I", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[C:6]([I:8])[C:5]([O:9]COC)=[CH:4][N:3]=1.Cl.C(=O)(O)[O-].[Na+]>C1COCC1>[Cl:1][C:2]1[N:3]=[CH:4][C:5]([OH:9])=[C:6]([I:8])[CH:7]=1", "[Cl:1][C:2]1[CH:7]=[C:6]([I:8])[C:5]([O:9]COC)=[CH:4][N:3]=1.C(=O)(O)[O-].[Na+]>C1COCC1.Cl>[Cl:1][C:2]1[N:3]=[CH:4][C:5]([OH:9])=[C:6]([I:8])[CH:7]=1"]}
{"input": "CC(C)(C)C1=CC=CC=C1.CC(C)(O)C(=O)OCCCl.CCOCC.COC(=O)CO", "output": "COC(=O)COC(=O)C(C)(C)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]([CH3:10])([CH3:9])[C:3]([O:5][CH2:6][CH2:7]Cl)=[O:4].C(OC)(=O)[CH2:12][OH:13].C(C1C=CC=CC=1)(C)(C)C.C([O:29]CC)C>>[OH:1][C:2]([CH3:10])([CH3:9])[C:3]([O:5][CH2:6][C:7]([O:13][CH3:12])=[O:29])=[O:4]"]}
{"input": "C1CNC1.CCN(C(C)C)C(C)C.O=C(NCC1CCC(F)(F)CC1)C1=C(Cl)C=CC2=NC(Cl)=CC=C12", "output": "O=C(NCC1CCC(F)(F)CC1)C1=C(Cl)C=CC2=NC(N3CCC3)=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1([F:24])[CH2:7][CH2:6][CH:5]([CH2:8][NH:9][C:10]([C:12]2[C:13]3[CH:14]=[CH:15][C:16](Cl)=[N:17][C:18]=3[CH:19]=[CH:20][C:21]=2[Cl:22])=[O:11])[CH2:4][CH2:3]1.CC[N:27]([CH:31]([CH3:33])C)[CH:28](C)C.N1CCC1>>[F:1][C:2]1([F:24])[CH2:7][CH2:6][CH:5]([CH2:8][NH:9][C:10]([C:12]2[C:13]3[CH:14]=[CH:15][C:16]([N:27]4[CH2:28][CH2:33][CH2:31]4)=[N:17][C:18]=3[CH:19]=[CH:20][C:21]=2[Cl:22])=[O:11])[CH2:4][CH2:3]1"]}
{"input": "C1CCOC1.C=O.CC(C)I.CC1=CC=NC(O)=C1.ClC(Cl)Cl.O=C([O-])[O-].[Ag+2].[CH2-]CCC.[Cl-].[Li+].[NH4+]", "output": "CC(C)OC1=CC(CCO)=CC=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:7]=[CH:6][N:5]=[C:4]([OH:8])[CH:3]=1.[CH2:9]=[O:10].[Cl-].[NH4+].I[CH:14]([CH3:16])[CH3:15]>C(Cl)(Cl)Cl.O1CCCC1.[Li+].CCC[CH2-].C(=O)([O-])[O-].[Ag+2]>[CH:14]([O:8][C:4]1[CH:3]=[C:2]([CH2:1][CH2:9][OH:10])[CH:7]=[CH:6][N:5]=1)([CH3:16])[CH3:15]"]}
{"input": "C1CCOC1.COC1=CC=C(C(C)=O)C=C1.O=CC1=CC(O)=C(O)C([N+](=O)[O-])=C1", "output": "COC1=CC=C(C(=O)C=CC2=CC(O)=C(O)C([N+](=O)[O-])=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8]([N+:11]([O-:13])=[O:12])[C:9]=1[OH:10])[CH:5]=O.[CH3:14][O:15][C:16]1[CH:21]=[CH:20][C:19]([C:22](=[O:24])[CH3:23])=[CH:18][CH:17]=1>O1CCCC1>[OH:1][C:2]1[CH:3]=[C:4]([CH:5]=[CH:23][C:22]([C:19]2[CH:20]=[CH:21][C:16]([O:15][CH3:14])=[CH:17][CH:18]=2)=[O:24])[CH:7]=[C:8]([N+:11]([O-:13])=[O:12])[C:9]=1[OH:10]"]}
{"input": "CO.COC(=O)C(CCC(C)(C)Cl)N(C)S(N)(=O)=O.C[O-].[Na+]", "output": "CN1C(CCC(C)(C)Cl)C(=O)NS1(=O)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O:2][C:3](=O)[CH:4]([CH2:11][CH2:12][C:13]([CH3:16])([Cl:15])[CH3:14])[N:5]([S:7]([NH2:10])(=[O:9])=[O:8])[CH3:6].C[O-].[Na+]>CO>[CH3:14][C:13]([Cl:15])([CH3:16])[CH2:12][CH2:11][CH:4]1[N:5]([CH3:6])[S:7](=[O:9])(=[O:8])[NH:10][C:3]1=[O:2]"]}
{"input": "CCOCC.CN1C=CN=C1N.Cl.O=C(Cl)OCC1=CC=CC=C1.[Na+].[OH-]", "output": "CN1C=CN=C1NC(=O)OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[NH2:2][C:3]1[N:4]([CH3:8])[CH:5]=[CH:6][N:7]=1.[CH2:9]([O:16][C:17](Cl)=[O:18])[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1.CCOCC>[OH-].[Na+]>[CH2:9]([O:16][C:17]([NH:2][C:3]1[N:4]([CH3:8])[CH:5]=[CH:6][N:7]=1)=[O:18])[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1"]}
{"input": "CCC1=NC2=C(C)C=C(C)N=C2N1CC1=CC=C(N[C@H]2CC[C@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2)C=C1.CCOC(C)=O.Cl.ClC(Cl)Cl", "output": "CCC1=NC2=C(C)C=C(C)N=C2N1CC1=CC=C(N[C@H]2CC[C@H](C(=O)N3CCNCC3)CC2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([N:8]1[CH2:13][CH2:12][N:11]([C:14]([C@H:16]2[CH2:21][CH2:20][C@H:19]([NH:22][C:23]3[CH:28]=[CH:27][C:26]([CH2:29][N:30]4[C:34]5=[N:35][C:36]([CH3:40])=[CH:37][C:38]([CH3:39])=[C:33]5[N:32]=[C:31]4[CH2:41][CH3:42])=[CH:25][CH:24]=3)[CH2:18][CH2:17]2)=[O:15])[CH2:10][CH2:9]1)=O)(C)(C)C.C(OCC)(=O)C.Cl>C(Cl)(Cl)Cl>[CH2:41]([C:31]1[N:30]([CH2:29][C:26]2[CH:25]=[CH:24][C:23]([NH:22][C@H:19]3[CH2:18][CH2:17][C@H:16]([C:14]([N:11]4[CH2:12][CH2:13][NH:8][CH2:9][CH2:10]4)=[O:15])[CH2:21][CH2:20]3)=[CH:28][CH:27]=2)[C:34]2=[N:35][C:36]([CH3:40])=[CH:37][C:38]([CH3:39])=[C:33]2[N:32]=1)[CH3:42]"]}
{"input": "CC(=O)N(C)C.CCN(C(C)C)C(C)C.CS(=O)C1=NC2=CC=C(CN3C=NC4=CC(Br)=CN=C43)C=C2O1.N[C@@H]1C2=CC=CC=C2C[C@H]1O", "output": "O[C@@H]1CC2=CC=CC=C2[C@H]1NC1=NC2=CC=C(CN3C=NC4=CC(Br)=CN=C43)C=C2O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[C:4]2[N:10]=[CH:9][N:8]([CH2:11][C:12]3[CH:23]=[CH:22][C:15]4[N:16]=[C:17](S(C)=O)[O:18][C:14]=4[CH:13]=3)[C:5]2=[N:6][CH:7]=1.[CH2:24]1[C:32]2[C:27](=[CH:28][CH:29]=[CH:30][CH:31]=2)[C@@H:26]([NH2:33])[C@@H:25]1[OH:34].CCN(C(C)C)C(C)C>CC(N(C)C)=O>[Br:1][C:2]1[CH:3]=[C:4]2[N:10]=[CH:9][N:8]([CH2:11][C:12]3[CH:23]=[CH:22][C:15]4[N:16]=[C:17]([NH:33][C@@H:26]5[C:27]6[C:32](=[CH:31][CH:30]=[CH:29][CH:28]=6)[CH2:24][C@H:25]5[OH:34])[O:18][C:14]=4[CH:13]=3)[C:5]2=[N:6][CH:7]=1"]}
{"input": "CNC1=CC=C(Cl)C=C1N.O=C(O)CO", "output": "CN1C(CO)=NC2=CC(Cl)=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([NH2:10])[C:5]([NH:8][CH3:9])=[CH:6][CH:7]=1.[C:11]([OH:15])(=O)[CH2:12]O>>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]2[N:8]([CH3:9])[C:12]([CH2:11][OH:15])=[N:10][C:4]=2[CH:3]=1"]}
{"input": "C1=CC=CC=C1.CCCCS.O=C1C=CC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl", "output": "CCCCSC1CC(=O)C2C(C1=O)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]12[C:14]([Cl:16])([Cl:15])[C:5]([Cl:17])([CH:6]3[CH:11]1[C:10](=[O:12])[CH:9]=[CH:8][C:7]3=[O:13])[C:4]([Cl:18])=[C:3]2[Cl:19].[CH2:20]([SH:24])[CH2:21][CH2:22][CH3:23]>C1C=CC=CC=1>[CH2:20]([S:24][CH:8]1[CH2:9][C:10](=[O:12])[CH:11]2[CH:6]([C:5]3([Cl:17])[C:14]([Cl:15])([Cl:16])[C:2]2([Cl:1])[C:3]([Cl:19])=[C:4]3[Cl:18])[C:7]1=[O:13])[CH2:21][CH2:22][CH3:23]"]}
{"input": "CC(=O)O.CC(=O)[O-].CCOC(=O)CCCCC(OC(=O)OC1=CC=CC=C1)C(=O)C1=CC=C(Cl)C=C1.O.[NH4+]", "output": "CCOC(=O)CCCCC1=C(C2=CC=C(Cl)C=C2)NC(=O)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:29]=[CH:28][C:5]([C:6]([CH:8]([O:18][C:19](OC2C=CC=CC=2)=[O:20])[CH2:9][CH2:10][CH2:11][CH2:12][C:13]([O:15][CH2:16][CH3:17])=[O:14])=O)=[CH:4][CH:3]=1.C([O-])(=O)C.[NH4+:34].C(O)(=O)C>O>[Cl:1][C:2]1[CH:29]=[CH:28][C:5]([C:6]2[NH:34][C:19](=[O:20])[O:18][C:8]=2[CH2:9][CH2:10][CH2:11][CH2:12][C:13]([O:15][CH2:16][CH3:17])=[O:14])=[CH:4][CH:3]=1"]}
{"input": "C1COCCN1.CC1=CC=CC=C1.NC1=C2CCCCC2=NC2=CC=CC=C12.O=CC1=CC=C([N+](=O)[O-])C=C1", "output": "O=[N+]([O-])C1=CC=C(C=NC2=C3CCCCC3=NC3=CC=CC=C23)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]1[C:14]2[C:5](=[N:6][C:7]3[C:12]([C:13]=2[NH2:15])=[CH:11][CH:10]=[CH:9][CH:8]=3)[CH2:4][CH2:3][CH2:2]1.N1CCOCC1.[N+:22]([C:25]1[CH:32]=[CH:31][C:28]([CH:29]=O)=[CH:27][CH:26]=1)([O-:24])=[O:23]>C1(C)C=CC=CC=1>[N+:22]([C:25]1[CH:32]=[CH:31][C:28]([CH:29]=[N:15][C:13]2[C:12]3[C:7]([N:6]=[C:5]4[C:14]=2[CH2:1][CH2:2][CH2:3][CH2:4]4)=[CH:8][CH:9]=[CH:10][CH:11]=3)=[CH:27][CH:26]=1)([O-:24])=[O:23]"]}
{"input": "C1=CC=C2C(=C1)C=CN2C1CCNCC1.CN1C=C(C2=CC=C(Cl)N=N2)C=N1.Cl", "output": "CN1C=C(C2=CC=C(N3CCC(N4C=CC5=CC=CC=C54)CC3)N=N2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.[NH:2]1[CH2:7][CH2:6][CH:5]([N:8]2[C:16]3[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=3)[CH:10]=[CH:9]2)[CH2:4][CH2:3]1.Cl[C:18]1[N:19]=[N:20][C:21]([C:24]2[CH:25]=[N:26][N:27]([CH3:29])[CH:28]=2)=[CH:22][CH:23]=1>>[CH3:29][N:27]1[CH:28]=[C:24]([C:21]2[N:20]=[N:19][C:18]([N:2]3[CH2:7][CH2:6][CH:5]([N:8]4[C:16]5[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=5)[CH:10]=[CH:9]4)[CH2:4][CH2:3]3)=[CH:23][CH:22]=2)[CH:25]=[N:26]1"]}
{"input": "COC1=CC=C(P(C2=CC=C(OC)C=C2)C2=CC=C(OC)C=C2)C=C1.Cl[Ni]Cl.O.OC1=CC=CC=C1Br.OCCO", "output": "COC1=CC=C([P+](C2=CC=C(OC)C=C2)(C2=CC=C(OC)C=C2)C2=CC=CC=C2O)C=C1.[Br-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[OH:8].[CH3:9][O:10][C:11]1[CH:16]=[CH:15][C:14]([P:17]([C:26]2[CH:31]=[CH:30][C:29]([O:32][CH3:33])=[CH:28][CH:27]=2)[C:18]2[CH:23]=[CH:22][C:21]([O:24][CH3:25])=[CH:20][CH:19]=2)=[CH:13][CH:12]=1.C(O)CO>[Ni](Cl)Cl.O>[Br-:1].[CH3:25][O:24][C:21]1[CH:22]=[CH:23][C:18]([P+:17]([C:26]2[CH:27]=[CH:28][C:29]([O:32][CH3:33])=[CH:30][CH:31]=2)([C:14]2[CH:15]=[CH:16][C:11]([O:10][CH3:9])=[CH:12][CH:13]=2)[C:2]2[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=2[OH:8])=[CH:19][CH:20]=1"]}
{"input": "CC(C)(C)OC(=O)N1CCN(C2CCC(OC3=NC=NC4=C3C3=C(CC[C@@H]3CC#N)S4)CC2)CC1.CO.O.OO.[Li]O", "output": "NC(=O)C[C@H]1CCC2=C1C1=C(OC3CCC(N4CCNCC4)CC3)N=CN=C1S2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([N:8]1[CH2:13][CH2:12][N:11]([CH:14]2[CH2:19][CH2:18][CH:17]([O:20][C:21]3[N:22]=[CH:23][N:24]=[C:25]4[C:32]=3[C:31]3[C@@H:30]([CH2:33][C:34]#[N:35])[CH2:29][CH2:28][C:27]=3[S:26]4)[CH2:16][CH2:15]2)[CH2:10][CH2:9]1)=O)(C)(C)C.[OH:36][Li].O.OO>CO>[N:11]1([CH:14]2[CH2:15][CH2:16][CH:17]([O:20][C:21]3[N:22]=[CH:23][N:24]=[C:25]4[C:32]=3[C:31]3[C@@H:30]([CH2:33][C:34]([NH2:35])=[O:36])[CH2:29][CH2:28][C:27]=3[S:26]4)[CH2:18][CH2:19]2)[CH2:10][CH2:9][NH:8][CH2:13][CH2:12]1"]}
{"input": "CC1=CC2=CC=CC(Cl)=C2N1.CC1=CC=CC=C1.ClCCCBr.[K+].[OH-]", "output": "CCC(Cl)N1C(C)=CC2=CC=CC(Cl)=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:10]=1[NH:9][C:8]([CH3:11])=[CH:7]2.[OH-].[K+].[Cl:14][CH2:15][CH2:16][CH2:17]Br>C1(C)C=CC=CC=1>[Cl:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:10]=1[N:9]([CH:15]([Cl:14])[CH2:16][CH3:17])[C:8]([CH3:11])=[CH:7]2"]}
{"input": "CC1=NC=C(CN2C[C@@H](C)[C@H](C3=NC4=C(C=NN4C4CCOCC4)C(=O)N3)C2)C=N1.O=CC1=CC=CC=C1C(F)(F)F.[BH3-]C#N.[Na+]", "output": "C[C@@H]1CN(CC2=CC=CC=C2C(F)(F)F)C[C@H]1C1=NC2=C(C=NN2C2CCOCC2)C(=O)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C@@H:2]1[CH2:6][N:5](CC2C=NC(C)=NC=2)[CH2:4][C@H:3]1[C:15]1[NH:16][C:17](=[O:30])[C:18]2[CH:23]=[N:22][N:21]([CH:24]3[CH2:29][CH2:28][O:27][CH2:26][CH2:25]3)[C:19]=2[N:20]=1.C([BH3-])#N.[Na+].[F:35][C:36]([F:46])([F:45])[C:37]1[CH:44]=[CH:43][CH:42]=[CH:41][C:38]=1[CH:39]=O>>[CH3:1][C@@H:2]1[CH2:6][N:5]([CH2:39][C:38]2[CH:41]=[CH:42][CH:43]=[CH:44][C:37]=2[C:36]([F:46])([F:45])[F:35])[CH2:4][C@H:3]1[C:15]1[NH:16][C:17](=[O:30])[C:18]2[CH:23]=[N:22][N:21]([CH:24]3[CH2:29][CH2:28][O:27][CH2:26][CH2:25]3)[C:19]=2[N:20]=1"]}
{"input": "CN1N=C(NS(C)(=O)=O)C2=C(Cl)C=CC(C3=CC(N)=CN=C3[C@H](CC3=CC(F)=CC(F)=C3)NC(=O)CN3N=C(C(F)F)C4=C3C(F)(F)[C@@H]3C[C@H]43)=C21.CN1N=C(NS(C)(=O)=O)C2=C(Cl)C=CC(C3=CC(N)=CN=C3[C@H](CC3=CC(F)=CC(F)=C3)NC(=O)OC(C)(C)C)=C21", "output": "CN1N=C(NS(C)(=O)=O)C2=C(Cl)C=CC(C3=CC(N)=C(Cl)N=C3[C@H](CC3=CC(F)=CC(F)=C3)NC(=O)CN3N=C(C(F)F)C4=C3C(F)(F)[C@@H]3C[C@H]43)=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:3]=[C:4]([C:36]2[CH:37]=[CH:38][C:39]([Cl:51])=[C:40]3[C:44]=2[N:43]([CH3:45])[N:42]=[C:41]3[NH:46][S:47]([CH3:50])(=[O:49])=[O:48])[C:5]([C@@H:8]([NH:18][C:19](=[O:35])[CH2:20][N:21]2[C:25]3[C:26]([F:31])([F:30])[C@@H:27]4[CH2:29][C@@H:28]4[C:24]=3[C:23]([CH:32]([F:34])[F:33])=[N:22]2)[CH2:9][C:10]2[CH:15]=[C:14]([F:16])[CH:13]=[C:12]([F:17])[CH:11]=2)=[N:6][CH:7]=1.NC1C=C(C2C=CC([Cl:92])=C3C=2N(C)N=C3NS(C)(=O)=O)C([C@@H](NC(=O)OC(C)(C)C)CC2C=C(F)C=C(F)C=2)=NC=1>>[NH2:1][C:2]1[CH:3]=[C:4]([C:36]2[CH:37]=[CH:38][C:39]([Cl:51])=[C:40]3[C:44]=2[N:43]([CH3:45])[N:42]=[C:41]3[NH:46][S:47]([CH3:50])(=[O:48])=[O:49])[C:5]([C@@H:8]([NH:18][C:19](=[O:35])[CH2:20][N:21]2[C:25]3[C:26]([F:31])([F:30])[C@@H:27]4[CH2:29][C@@H:28]4[C:24]=3[C:23]([CH:32]([F:34])[F:33])=[N:22]2)[CH2:9][C:10]2[CH:11]=[C:12]([F:17])[CH:13]=[C:14]([F:16])[CH:15]=2)=[N:6][C:7]=1[Cl:92]"]}
{"input": "C1=CC=NC=C1.CS(=O)(=O)Cl.NC1=CN(CCCCN2CCN(C3=NC=CC=N3)CC2)N=C1", "output": "CS(=O)(=O)NC1=CN(CCCCN2CCN(C3=NC=CC=N3)CC2)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][S:2](Cl)(=[O:4])=[O:3].[NH2:6][C:7]1[CH:8]=[N:9][N:10]([CH2:12][CH2:13][CH2:14][CH2:15][N:16]2[CH2:21][CH2:20][N:19]([C:22]3[N:27]=[CH:26][CH:25]=[CH:24][N:23]=3)[CH2:18][CH2:17]2)[CH:11]=1>N1C=CC=CC=1>[CH3:1][S:2]([NH:6][C:7]1[CH:8]=[N:9][N:10]([CH2:12][CH2:13][CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][N:19]([C:22]3[N:23]=[CH:24][CH:25]=[CH:26][N:27]=3)[CH2:20][CH2:21]2)[CH:11]=1)(=[O:4])=[O:3]"]}
{"input": "CN(C)C=O.CSC1=CC=CC=C1C(=O)[O-].FC(F)(F)CI.O.[H-].[Na+]", "output": "COC(=O)C1=CC=CC=C1SCC(F)(F)F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][S:2][C:3]1[C:4](=[CH:8][CH:9]=[CH:10][CH:11]=1)[C:5]([O-:7])=[O:6].[H-].[Na+].[F:14][C:15]([F:19])([F:18])CI.O.[CH3:21]N(C=O)C>>[CH3:21][O:6][C:5](=[O:7])[C:4]1[CH:8]=[CH:9][CH:10]=[CH:11][C:3]=1[S:2][CH2:1][C:15]([F:19])([F:18])[F:14]"]}
{"input": "CC(C)(N)CC1=CC=CC=C1.C[C@]12CC[C@H]3[C@@H](CC=C4C=C(C#N)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)SC1=CC=CC=N1", "output": "CC(C)(CC1=CC=CC=C1)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C#N)CC[C@]4(C)[C@H]3CC[C@]12C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH2:20][CH2:19][C@@:18]2([CH3:21])[C:5](=[CH:6][CH2:7][C@@H:8]3[C@@H:17]2[CH2:16][CH2:15][C@@:13]2([CH3:14])[C@H:9]3[CH2:10][CH2:11][C@@H:12]2[C:22](=[O:30])SC2C=CC=CN=2)[CH:4]=1)#[N:2].[CH3:31][C:32]([NH2:41])([CH3:40])[CH2:33][C:34]1[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=1>>[CH3:40][C:32]([NH:41][C:22]([C@H:12]1[CH2:11][CH2:10][C@H:9]2[C@H:8]3[C@H:17]([CH2:16][CH2:15][C@:13]12[CH3:14])[C@:18]1([CH3:21])[C:5]([CH:4]=[C:3]([C:1]#[N:2])[CH2:20][CH2:19]1)=[CH:6][CH2:7]3)=[O:30])([CH3:31])[CH2:33][C:34]1[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=1"]}
{"input": "CC1=CC=C(C(=O)Cl)C=C1.CCN(CC)CC.ClCCl.NC1=CC=C(Br)C=C1", "output": "CC1=CC=C(C(Cl)=NC2=CC=C(Br)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:8]=[CH:7][C:5]([NH2:6])=[CH:4][CH:3]=1.[CH3:9][C:10]1[CH:18]=[CH:17][C:13]([C:14]([Cl:16])=O)=[CH:12][CH:11]=1.C(N(CC)CC)C>ClCCl>[Br:1][C:2]1[CH:8]=[CH:7][C:5]([N:6]=[C:14]([Cl:16])[C:13]2[CH:17]=[CH:18][C:10]([CH3:9])=[CH:11][CH:12]=2)=[CH:4][CH:3]=1"]}
{"input": "CC(=O)N(C)C.CC(C)(C)C(N)=S.O.O=C(CC1=CC=NC(Cl)=N1)C1=CC=CC(NS(=O)(=O)C2=C(F)C=CC=C2F)=C1F.O=C1CCC(=O)N1Br", "output": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(Cl)=N2)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[N:7]=[C:6]([CH2:8][C:9]([C:11]2[C:12]([F:29])=[C:13]([NH:17][S:18]([C:21]3[C:26]([F:27])=[CH:25][CH:24]=[CH:23][C:22]=3[F:28])(=[O:20])=[O:19])[CH:14]=[CH:15][CH:16]=2)=O)[CH:5]=[CH:4][N:3]=1.C1C(=O)N(Br)C(=O)C1.[CH3:38][C:39]([CH3:44])([CH3:43])[C:40](=[S:42])[NH2:41]>CC(N(C)C)=O.O>[Cl:1][C:2]1[N:7]=[C:6]([C:8]2[S:42][C:40]([C:39]([CH3:44])([CH3:43])[CH3:38])=[N:41][C:9]=2[C:11]2[C:12]([F:29])=[C:13]([NH:17][S:18]([C:21]3[C:26]([F:27])=[CH:25][CH:24]=[CH:23][C:22]=3[F:28])(=[O:20])=[O:19])[CH:14]=[CH:15][CH:16]=2)[CH:5]=[CH:4][N:3]=1"]}
{"input": "CCO.O=CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)O1.O=S(=O)(O)O.[BH4-].[H][H].[Na+]", "output": "O=[N+]([O-])C1=CC=C(C2=CC=C(CO)O2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([C:10]2[O:14][C:13]([CH:15]=[O:16])=[CH:12][CH:11]=2)=[CH:6][CH:5]=1)([O-:3])=[O:2].[BH4-].[Na+].[H][H].S(=O)(=O)(O)O>C(O)C>[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([C:10]2[O:14][C:13]([CH2:15][OH:16])=[CH:12][CH:11]=2)=[CH:6][CH:5]=1)([O-:3])=[O:2]"]}
{"input": "CC1=CC=C(F)C(N=C=O)=C1.CN1N=C(N)C2=C(C3=CC=C(N)C=C3)C=NC=C21.O=C=NC1=CC(C(F)(F)F)=CC=C1F", "output": "CN1N=C(N)C2=C(C3=CC=C(NC(=O)NC4=CC(C(F)(F)F)=CC=C4F)C=C3)C=NC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:13]=[N:12][CH:11]=[C:10]3[N:14]([CH3:18])[N:15]=[C:16]([NH2:17])[C:9]=23)=[CH:4][CH:3]=1.[F:19][C:20]1[CH:25]=[CH:24][C:23]([C:26]([F:29])([F:28])[F:27])=[CH:22][C:21]=1[N:30]=[C:31]=[O:32].FC1C=CC(C)=CC=1N=C=O>>[NH2:17][C:16]1[C:9]2[C:10](=[CH:11][N:12]=[CH:13][C:8]=2[C:5]2[CH:4]=[CH:3][C:2]([NH:1][C:31]([NH:30][C:21]3[CH:22]=[C:23]([C:26]([F:27])([F:29])[F:28])[CH:24]=[CH:25][C:20]=3[F:19])=[O:32])=[CH:7][CH:6]=2)[N:14]([CH3:18])[N:15]=1"]}
{"input": "CC(=O)O.COC1=CC=C2NC(C)=NC2=C1.O.O=S(=O)(Cl)Cl", "output": "COC1=CC=C2NC(C)=NC2=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:12]=[CH:11][C:6]2[NH:7][C:8]([CH3:10])=[N:9][C:5]=2[CH:4]=1.S(Cl)([Cl:16])(=O)=O.O>C(O)(=O)C>[Cl:16][C:4]1[C:5]2[N:9]=[C:8]([CH3:10])[NH:7][C:6]=2[CH:11]=[CH:12][C:3]=1[O:2][CH3:1]"]}
{"input": "CCO.CO.CSC1=CC(C2=NC3=CC=CC=C3N=C2Cl)=NC(C)=N1.Cl.ClCCl.N.NC1=CC=CC2=C1C=NN2", "output": "CSC1=CC(C2=NC3=CC=CC=C3N=C2NC2=CC=CC3=C2C=NN3)=NC(C)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[C:9]2[CH:8]=[CH:7][CH:6]=[C:5]([NH2:10])[C:4]=2[CH:3]=[N:2]1.Cl[C:12]1[C:21]([C:22]2[CH:27]=[C:26]([S:28][CH3:29])[N:25]=[C:24]([CH3:30])[N:23]=2)=[N:20][C:19]2[C:14](=[CH:15][CH:16]=[CH:17][CH:18]=2)[N:13]=1.C(O)C.N>Cl.CO.C(Cl)Cl>[NH:1]1[C:9]2[C:4](=[C:5]([NH:10][C:12]3[C:21]([C:22]4[CH:27]=[C:26]([S:28][CH3:29])[N:25]=[C:24]([CH3:30])[N:23]=4)=[N:20][C:19]4[C:14](=[CH:15][CH:16]=[CH:17][CH:18]=4)[N:13]=3)[CH:6]=[CH:7][CH:8]=2)[CH:3]=[N:2]1"]}
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{"input": "C(=NC1CCCCC1)=NC1CCCCC1.CCN(CC)CC.CCOC(=O)[C@H](C)N.Cl.O.O=C(O)C1=CC=CC=C1S(=O)(=O)NC1=CC=C(F)C(C(F)(F)F)=C1.OC1=CC=CC2=C1N=NN2", "output": "CCOC(=O)C(C)NC(=O)C1=CC=CC=C1S(=O)(=O)NC1=CC=C(F)C(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][S:9]([C:12]2[CH:20]=[CH:19][CH:18]=[CH:17][C:13]=2[C:14](O)=[O:15])(=[O:11])=[O:10])=[CH:4][C:3]=1[C:21]([F:24])([F:23])[F:22].Cl.[CH2:26]([O:28][C:29](=[O:33])[C@H:30]([CH3:32])[NH2:31])[CH3:27].O.OC1C2N=NNC=2C=CC=1.C(N(CC)CC)C.C1(N=C=NC2CCCCC2)CCCCC1>>[CH2:26]([O:28][C:29](=[O:33])[CH:30]([NH:31][C:14](=[O:15])[C:13]1[CH:17]=[CH:18][CH:19]=[CH:20][C:12]=1[S:9](=[O:11])(=[O:10])[NH:8][C:5]1[CH:6]=[CH:7][C:2]([F:1])=[C:3]([C:21]([F:22])([F:23])[F:24])[CH:4]=1)[CH3:32])[CH3:27]"]}
{"input": "COC1=CC=C2C(=C1)CCNC2C.O=C(O)C1=NN2C=C(Br)C=NC2=C1", "output": "COC1=CC=C2C(=C1)CCN(C(=O)C1=NN3C=C(Br)C=NC3=C1)C2C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:3]=[N:4][C:5]2[N:6]([N:8]=[C:9]([C:11]([OH:13])=O)[CH:10]=2)[CH:7]=1.[CH3:14][O:15][C:16]1[CH:17]=[C:18]2[C:23](=[CH:24][CH:25]=1)[CH:22]([CH3:26])[NH:21][CH2:20][CH2:19]2>>[Br:1][C:2]1[CH:3]=[N:4][C:5]2[N:6]([N:8]=[C:9]([C:11]([N:21]3[CH2:20][CH2:19][C:18]4[C:23](=[CH:24][CH:25]=[C:16]([O:15][CH3:14])[CH:17]=4)[CH:22]3[CH3:26])=[O:13])[CH:10]=2)[CH:7]=1"]}
{"input": "ClCCl.NC1=CC=CC=C1.O=C(O)C1=C(NC2=CC=CC([N+](=O)[O-])=C2)OCC1=O.O=C1OCCN1P(=O)(Cl)N1CCOC1=O", "output": "O=C(NC1=CC=CC([N+](=O)[O-])=C1)C1=C(NC2=CC=CC=C2)COC1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:5]=[C:6]([NH:10][C:11]2[O:12][CH2:13][C:14](=O)[C:15]=2[C:16]([OH:18])=[O:17])[CH:7]=[CH:8][CH:9]=1)([O-:3])=[O:2].C1N(P(Cl)(N2C(=O)OCC2)=O)C(=O)OC1.[NH2:35][C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1>C(Cl)Cl>[N+:1]([C:4]1[CH:5]=[C:6]([NH:10][C:11]([C:15]2[C:16](=[O:18])[O:17][CH2:13][C:14]=2[NH:35][C:36]2[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=2)=[O:12])[CH:7]=[CH:8][CH:9]=1)([O-:3])=[O:2]"]}
{"input": "C1=CC=C2C=C(SC3CCNCC3)C=CC2=C1.O=C(Cl)C1CCN(C2=CC=NC=C2)CC1", "output": "O=C(C1CCN(C2=CC=NC=C2)CC1)N1CCC(SC2=CC=C3C=CC=CC3=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]1[CH:6]=[CH:5][C:4]([N:7]2[CH2:12][CH2:11][CH:10]([C:13](Cl)=[O:14])[CH2:9][CH2:8]2)=[CH:3][CH:2]=1.[CH:16]1[C:25]2[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=2)[CH:19]=[CH:18][C:17]=1[S:26][CH:27]1[CH2:32][CH2:31][NH:30][CH2:29][CH2:28]1>>[CH:16]1[C:25]2[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=2)[CH:19]=[CH:18][C:17]=1[S:26][CH:27]1[CH2:32][CH2:31][N:30]([C:13]([CH:10]2[CH2:11][CH2:12][N:7]([C:4]3[CH:5]=[CH:6][N:1]=[CH:2][CH:3]=3)[CH2:8][CH2:9]2)=[O:14])[CH2:29][CH2:28]1"]}
{"input": "C1CCCCC1.CCC(C)=O.CCOC(C)=O.COC1=CC2=C(C=C1OCCCCl)N(C)C=C2C1=CC2=CC=CN=C2N1S(=O)(=O)C1=CC=C(C)C=C1.ClCCl.[I-].[Na+]", "output": "COC1=CC2=C(C=C1OCCCI)N(C)C=C2C1=CC2=CC=CN=C2N1S(=O)(=O)C1=CC=C(C)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[CH2:2][CH2:3][CH2:4][O:5][C:6]1[CH:14]=[C:13]2[C:9]([C:10]([C:16]3[N:24]([S:25]([C:28]4[CH:33]=[CH:32][C:31]([CH3:34])=[CH:30][CH:29]=4)(=[O:27])=[O:26])[C:19]4=[N:20][CH:21]=[CH:22][CH:23]=[C:18]4[CH:17]=3)=[CH:11][N:12]2[CH3:15])=[CH:8][C:7]=1[O:35][CH3:36].[I-:37].[Na+].C1CCCCC1.C(OCC)(=O)C>C(C(C)=O)C.ClCCl>[I:37][CH2:2][CH2:3][CH2:4][O:5][C:6]1[CH:14]=[C:13]2[C:9]([C:10]([C:16]3[N:24]([S:25]([C:28]4[CH:33]=[CH:32][C:31]([CH3:34])=[CH:30][CH:29]=4)(=[O:27])=[O:26])[C:19]4=[N:20][CH:21]=[CH:22][CH:23]=[C:18]4[CH:17]=3)=[CH:11][N:12]2[CH3:15])=[CH:8][C:7]=1[O:35][CH3:36]"]}
{"input": "CC1=CC(C#N)=CC=C1C1=C(O)N(C2=CC=C(C(=O)O)C=N2)N=C1.COC[C@H]1CCC[C@H]1N", "output": "COC[C@H]1CCC[C@H]1NC(=O)C1=CC=C(N2N=CC(C3=CC=C(C#N)C=C3C)=C2O)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:10]=[N:11][N:12]([C:15]3[CH:23]=[CH:22][C:18]([C:19](O)=[O:20])=[CH:17][N:16]=3)[C:13]=2[OH:14])=[C:5]([CH3:24])[CH:4]=1)#[N:2].[CH3:25][O:26][CH2:27][C@H:28]1[CH2:32][CH2:31][CH2:30][C@H:29]1[NH2:33]>>[C:1]([C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:10]=[N:11][N:12]([C:15]3[CH:23]=[CH:22][C:18]([C:19]([NH:33][C@@H:29]4[CH2:30][CH2:31][CH2:32][C@@H:28]4[CH2:27][O:26][CH3:25])=[O:20])=[CH:17][N:16]=3)[C:13]=2[OH:14])=[C:5]([CH3:24])[CH:4]=1)#[N:2]"]}
{"input": "CC(C)(C)[C@H](O)C(=O)O.CCCC(N)C(=O)NC1=CN(C(C)(C)CC(=O)OC)C=N1", "output": "CCCC(NC(=O)C(O)C(C)(C)C)C(=O)NC1=CN(C(C)(C)CC(=O)OC)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:21])[CH2:4][C:5]([N:8]1[CH:12]=[C:11]([NH:13][C:14](=[O:20])[CH:15]([NH2:19])[CH2:16][CH2:17][CH3:18])[N:10]=[CH:9]1)([CH3:7])[CH3:6].[OH:22][C@@H:23]([C:27]([CH3:30])([CH3:29])[CH3:28])[C:24](O)=[O:25]>>[CH3:1][O:2][C:3](=[O:21])[CH2:4][C:5]([N:8]1[CH:12]=[C:11]([NH:13][C:14](=[O:20])[CH:15]([NH:19][C:24](=[O:25])[CH:23]([OH:22])[C:27]([CH3:30])([CH3:29])[CH3:28])[CH2:16][CH2:17][CH3:18])[N:10]=[CH:9]1)([CH3:6])[CH3:7]"]}
{"input": "C(=NC1CCCCC1)=NC1CCCCC1.ClCCl.N#CC(=CC1=CC=CC=C1)C(=O)O.OC1=C(F)C(F)=C(F)C(F)=C1F", "output": "N#CC(=CC1=CC=CC=C1)C(=O)OC1=C(F)C(F)=C(F)C(F)=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3](=[CH:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:4]([OH:6])=[O:5])#[N:2].[F:14][C:15]1[C:20](O)=[C:19]([F:22])[C:18]([F:23])=[C:17]([F:24])[C:16]=1[F:25].C1(N=C=NC2CCCCC2)CCCCC1>ClCCl>[F:14][C:15]1[C:20]([O:5][C:4](=[O:6])[C:3]([C:1]#[N:2])=[CH:7][C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)=[C:19]([F:22])[C:18]([F:23])=[C:17]([F:24])[C:16]=1[F:25]"]}
{"input": "C1COCCN1.COC(=O)C1=CC=C(F)C=C1OCCCNC(=O)OC(C)(C)C", "output": "COC(=O)C1=CC=C(N2CCOCC2)C=C1OCCCNC(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([NH:8][CH2:9][CH2:10][CH2:11][O:12][C:13]1[CH:22]=[C:21](F)[CH:20]=[CH:19][C:14]=1[C:15]([O:17][CH3:18])=[O:16])=[O:7])([CH3:4])([CH3:3])[CH3:2].[NH:24]1[CH2:29][CH2:28][O:27][CH2:26][CH2:25]1>>[C:1]([O:5][C:6]([NH:8][CH2:9][CH2:10][CH2:11][O:12][C:13]1[CH:22]=[C:21]([N:24]2[CH2:29][CH2:28][O:27][CH2:26][CH2:25]2)[CH:20]=[CH:19][C:14]=1[C:15]([O:17][CH3:18])=[O:16])=[O:7])([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=C3C=CC=CC3=C2C2=C3C=CC=CC3=CC=C2P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC(=O)[O-].CC1(C)C2=CC(OS(=O)(=O)C(F)(F)F)=CC=C2C(=O)C2=C1OC1=CC=CC=C21.CCOC(C)=O.N=C(C1=CC=CC=C1)C1=CC=CC=C1.O=C([O-])[O-].[Cs+].[Pd+2]", "output": "CC1(C)C2=CC(N)=CC=C2C(=O)C2=C1OC1=CC=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:28])[C:14]2[O:13][C:12]3[CH:15]=[CH:16][CH:17]=[CH:18][C:11]=3[C:10]=2C(=O)[C:8]2[C:3]1=[CH:4][C:5](OS(C(F)(F)F)(=O)=O)=[CH:6][CH:7]=2.C(=[NH:42])(C1C=CC=CC=1)C1C=CC=CC=1.[C:43](=[O:46])([O-])[O-].[Cs+].[Cs+].C1C=CC(P(C2C(C3C(P(C4C=CC=CC=4)C4C=CC=CC=4)=CC=C4C=3C=CC=C4)=C3C(C=CC=C3)=CC=2)C2C=CC=CC=2)=CC=1>C(OCC)(=O)C.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.C1COCC1>[NH2:42][C:5]1[CH:4]=[C:3]2[C:8](=[CH:7][CH:6]=1)[C:43](=[O:46])[C:10]1[C:11]3[CH:18]=[CH:17][CH:16]=[CH:15][C:12]=3[O:13][C:14]=1[C:2]2([CH3:28])[CH3:1]"]}
{"input": "C1CCOC1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)C2=CC(F)=CC(Cl)=C2)C1.CC1=CC=CC=C1.CCOC(C)=O.CO", "output": "CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](O)C2=CC(F)=CC(Cl)=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1(C)C=CC=CC=1.[Cl:8][C:9]1[CH:10]=[C:11]([CH:27]=[C:28]([F:30])[CH:29]=1)[C:12]([C@@H:14]1[CH2:19][CH2:18][CH2:17][N:16]([C:20]([O:22][C:23]([CH3:26])([CH3:25])[CH3:24])=[O:21])[CH2:15]1)=[O:13].CO>C1COCC1.CCOC(C)=O>[Cl:8][C:9]1[CH:10]=[C:11]([C@H:12]([OH:13])[C@@H:14]2[CH2:19][CH2:18][CH2:17][N:16]([C:20]([O:22][C:23]([CH3:25])([CH3:24])[CH3:26])=[O:21])[CH2:15]2)[CH:27]=[C:28]([F:30])[CH:29]=1"]}
{"input": "CN(C)C=O.CN(CCN1CCC(N2N=C(C(F)(F)F)C=C2C(=O)O)CC1)C(=O)OC(C)(C)C.COC1=CC=C(N)C(N)=C1.Cl.ClCCCl.ON1N=NC2=CC=CC=C21", "output": "COC1=CC=C(N)C(NC(=O)C2=CC(C(F)(F)F)=NN2C2CCN(CCN(C)C(=O)OC(C)(C)C)CC2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([N:8]([CH3:29])[CH2:9][CH2:10][N:11]1[CH2:16][CH2:15][CH:14]([N:17]2[C:21]([C:22](O)=[O:23])=[CH:20][C:19]([C:25]([F:28])([F:27])[F:26])=[N:18]2)[CH2:13][CH2:12]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C(Cl)CCl.C1C=CC2N(O)N=NC=2C=1.Cl.Cl.[CH3:46][O:47][C:48]1[CH:53]=[CH:52][C:51]([NH2:54])=[C:50]([NH2:55])[CH:49]=1>CN(C=O)C>[NH2:54][C:51]1[CH:52]=[CH:53][C:48]([O:47][CH3:46])=[CH:49][C:50]=1[NH:55][C:22]([C:21]1[N:17]([CH:14]2[CH2:15][CH2:16][N:11]([CH2:10][CH2:9][N:8]([CH3:29])[C:6](=[O:7])[O:5][C:1]([CH3:4])([CH3:3])[CH3:2])[CH2:12][CH2:13]2)[N:18]=[C:19]([C:25]([F:27])([F:28])[F:26])[CH:20]=1)=[O:23]"]}
{"input": "C1COCCO1.COC(=O)C1=CC=C(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)OC2=O)C=C1.Cl", "output": "COC(=O)C1=CC=C(N2CC3(CCNCC3)OC2=O)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]([C:5]1[CH:10]=[CH:9][C:8]([N:11]2[CH2:15][C:14]3([CH2:20][CH2:19][N:18](C(OC(C)(C)C)=O)[CH2:17][CH2:16]3)[O:13][C:12]2=[O:28])=[CH:7][CH:6]=1)=[O:4].[ClH:29]>O1CCOCC1>[ClH:29].[O:28]=[C:12]1[N:11]([C:8]2[CH:9]=[CH:10][C:5]([C:3]([O:2][CH3:1])=[O:4])=[CH:6][CH:7]=2)[CH2:15][C:14]2([CH2:20][CH2:19][NH:18][CH2:17][CH2:16]2)[O:13]1"]}
{"input": "C1CCOC1.N#CC1=CC=C(Cl)C=C1OCCN1CCCC1.[Al+3].[H-].[Li+]", "output": "NCC1=CC=C(Cl)C=C1OCCN1CCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[C:4]([O:10][CH2:11][CH2:12][N:13]2[CH2:17][CH2:16][CH2:15][CH2:14]2)[CH:3]=1.[H-].[H-].[H-].[H-].[Li+].[Al+3]>C1COCC1>[Cl:1][C:2]1[CH:9]=[CH:8][C:5]([CH2:6][NH2:7])=[C:4]([O:10][CH2:11][CH2:12][N:13]2[CH2:17][CH2:16][CH2:15][CH2:14]2)[CH:3]=1"]}
{"input": "BrC1=CC2=CC=CC=C2N1.BrC1=CC=CC=N1.C1CCOC1.CC(=O)[O-].CC1=CC=C(P)C=C1.CO.COB(OC)OC.COC(C)(C)C.O.O=C([O-])[O-].[K+].[Pd+2]", "output": "COC(=O)C1=CC=C2C(=C1)C(C)=C(C1=CC=CC=N1)N2C1CCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[NH:3][C:4]2[C:9]([CH:10]=1)=[CH:8][CH:7]=[CH:6][CH:5]=2.COB([O:16][CH3:17])OC.[C:18]1([CH3:25])[CH:23]=[CH:22][C:21](P)=CC=1.Br[C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][N:28]=1.[C:33](=[O:36])([O-])[O-].[K+].[K+].[CH2:39]1COCC1>C([O-])(=O)C.[Pd+2].C([O-])(=O)C.O.CC(OC)(C)C.CO>[CH:21]1([N:3]2[C:4]3[C:9](=[CH:8][C:7]([C:33]([O:16][CH3:17])=[O:36])=[CH:6][CH:5]=3)[C:10]([CH3:39])=[C:2]2[C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][N:28]=2)[CH2:22][CH2:23][CH2:18][CH2:25]1"]}
{"input": "CC(C)(C)CN.CC(C)(C=O)N1C=NC([N+](=O)[O-])=C1", "output": "CC(C)(C)CNCC(C)(C)N1C=NC([N+](=O)[O-])=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]([N:6]1[CH:10]=[C:9]([N+:11]([O-:13])=[O:12])[N:8]=[CH:7]1)([CH3:5])[CH:3]=O.[CH3:14][C:15]([CH3:19])([CH3:18])[CH2:16][NH2:17]>>[CH3:14][C:15]([CH3:19])([CH3:18])[CH2:16][NH:17][CH2:3][C:2]([CH3:1])([N:6]1[CH:10]=[C:9]([N+:11]([O-:13])=[O:12])[N:8]=[CH:7]1)[CH3:5]"]}
{"input": "C1=CC=CC=C1.CO.COC(=O)C(Br)C1=CC=C(I)C=C1.C[O-].O.OC1=CC=C(Cl)C=C1.[I-].[K+].[Na+]", "output": "COC(=O)C(OC1=CC=C(Cl)C=C1)C1=CC=C(I)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[O-].[Na+].[Cl:4][C:5]1[CH:10]=[CH:9][C:8]([OH:11])=[CH:7][CH:6]=1.[I-].[K+].Br[CH:15]([C:20]1[CH:25]=[CH:24][C:23]([I:26])=[CH:22][CH:21]=1)[C:16]([O:18][CH3:19])=[O:17]>CO.C1C=CC=CC=1.O>[Cl:4][C:5]1[CH:10]=[CH:9][C:8]([O:11][CH:15]([C:20]2[CH:21]=[CH:22][C:23]([I:26])=[CH:24][CH:25]=2)[C:16]([O:18][CH3:19])=[O:17])=[CH:7][CH:6]=1"]}
{"input": "C=CCOC(=O)N1CCC[C@@H](C)[C@H]1CNC1=NC2=CC(Cl)=CC=C2O1.CC1=CC=C(N2C=CC(C)=N2)C(C(=O)N2CCC[C@@H](C)[C@H]2CN)=C1", "output": "CC1=CC=C(N2C=CC(C)=N2)C(C(=O)N2CCC[C@@H](C)[C@H]2CNC2=NC3=CC(Cl)=CC=C3O2)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[O:9][C:8]([NH:10][CH2:11][C@@H:12]3[C@H:17]([CH3:18])[CH2:16][CH2:15][CH2:14][N:13]3[C:19]([O:21]CC=C)=O)=[N:7][C:6]=2[CH:25]=1.NC[C@@H]1[C@H](C)CCCN1C([C:37]1[CH:42]=[C:41]([CH3:43])[CH:40]=[CH:39][C:38]=1[N:44]1[CH:48]=[CH:47][C:46]([CH3:49])=[N:45]1)=O>>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[O:9][C:8]([NH:10][CH2:11][C@@H:12]3[C@H:17]([CH3:18])[CH2:16][CH2:15][CH2:14][N:13]3[C:19]([C:37]3[CH:42]=[C:41]([CH3:43])[CH:40]=[CH:39][C:38]=3[N:44]3[CH:48]=[CH:47][C:46]([CH3:49])=[N:45]3)=[O:21])=[N:7][C:6]=2[CH:25]=1"]}
{"input": "CC(C)(C)NC1=NC2=C(I)C=CC=C2C(=O)N1C1CC1.C[C@H]1NC(=O)C2=C1NC(B1OC(C)(C)C(C)(C)O1)=C2", "output": "C[C@H]1NC(=O)C2=C1NC(C1=CC=CC3=C1N=C(NC(C)(C)C)N(C1CC1)C3=O)=C2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([NH:5][C:6]1[N:15]([CH:16]2[CH2:18][CH2:17]2)[C:14](=[O:19])[C:13]2[C:8](=[C:9](I)[CH:10]=[CH:11][CH:12]=2)[N:7]=1)([CH3:4])([CH3:3])[CH3:2].[CH3:21][C@@H:22]1[C:26]2[NH:27][C:28](B3OC(C)(C)C(C)(C)O3)=[CH:29][C:25]=2[C:24](=[O:39])[NH:23]1>>[C:1]([NH:5][C:6]1[N:15]([CH:16]2[CH2:18][CH2:17]2)[C:14](=[O:19])[C:13]2[C:8](=[C:9]([C:28]3[NH:27][C:26]4[C@@H:22]([CH3:21])[NH:23][C:24](=[O:39])[C:25]=4[CH:29]=3)[CH:10]=[CH:11][CH:12]=2)[N:7]=1)([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "N=C(NO)C1=CN=C(N)N=C1.O=C(O)C1=C2N=C(C3=CC=C(C(F)(F)F)C(Cl)=C3)C=C(C(F)(F)F)N2N=C1", "output": "NC1=NC=C(C2=NOC(C3=C4N=C(C5=CC=C(C(F)(F)F)C(Cl)=C5)C=C(C(F)(F)F)N4N=C3)=N2)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([C:12]2[CH:17]=[C:16]([C:18]([F:21])([F:20])[F:19])[N:15]3[N:22]=[CH:23][C:24]([C:25]([OH:27])=O)=[C:14]3[N:13]=2)[CH:5]=[CH:6][C:7]=1[C:8]([F:11])([F:10])[F:9].[NH2:28][C:29]1[N:34]=[CH:33][C:32]([C:35]([NH:37]O)=[NH:36])=[CH:31][N:30]=1>>[Cl:1][C:2]1[CH:3]=[C:4]([C:12]2[CH:17]=[C:16]([C:18]([F:21])([F:19])[F:20])[N:15]3[N:22]=[CH:23][C:24]([C:25]4[O:27][N:37]=[C:35]([C:32]5[CH:31]=[N:30][C:29]([NH2:28])=[N:34][CH:33]=5)[N:36]=4)=[C:14]3[N:13]=2)[CH:5]=[CH:6][C:7]=1[C:8]([F:11])([F:9])[F:10]"]}
{"input": "Br.CC(=O)N1CCC(C(=O)CBr)CC1.CCN(C(C)C)C(C)C.CCO.CCOC(C)=O.NC(=S)NC1=NC=C(C(F)(F)F)C=C1OC1=CC=CC=C1", "output": "CC(=O)N1CCC(C2=CSC(NC3=NC=C(C(F)(F)F)C=C3OC3=CC=CC=C3)=N2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]([C:8]1[C:9]([NH:18][C:19]([NH2:21])=[S:20])=[N:10][CH:11]=[C:12]([C:14]([F:17])([F:16])[F:15])[CH:13]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(N(C(C)C)CC)(C)C.Br.[C:32]([N:35]1[CH2:40][CH2:39][CH:38]([C:41](=O)[CH2:42]Br)[CH2:37][CH2:36]1)(=[O:34])[CH3:33]>C(O)C.C(OCC)(=O)C>[O:1]([C:8]1[C:9]([NH:18][C:19]2[S:20][CH:42]=[C:41]([CH:38]3[CH2:39][CH2:40][N:35]([C:32](=[O:34])[CH3:33])[CH2:36][CH2:37]3)[N:21]=2)=[N:10][CH:11]=[C:12]([C:14]([F:17])([F:15])[F:16])[CH:13]=1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1"]}
{"input": "CCOC(=O)C=C1CC(C)(C)CC(C)(C)C1.CCOCC.[Al+3].[H-].[Li+]", "output": "CC1(C)CC(=CCO)CC(C)(C)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[H-].[H-].[H-].[H-].[Li+].[Al+3].[CH3:7][C:8]1([CH3:22])[CH2:13][C:12]([CH3:15])([CH3:14])[CH2:11][C:10](=[CH:16][C:17](OCC)=[O:18])[CH2:9]1>CCOCC>[CH3:7][C:8]1([CH3:22])[CH2:13][C:12]([CH3:14])([CH3:15])[CH2:11][C:10](=[CH:16][CH2:17][OH:18])[CH2:9]1"]}
{"input": "BrC1=C2C=CC=CC2=C(Br)C2=CC=CC=C12.C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC1(C)OB(C2=CC=CC(C3=NC4=CC=CC=C4N3C3=CC=CC=C3)=C2)OC1(C)C.O.O=C([O-])[O-].[Na+]", "output": "BrC1=C2C=CC=CC2=C(C2=CC=CC(C3=NC4=CC=CC=C4N3C3=CC=CC=C3)=C2)C2=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([N:7]2[C:11]3[CH:12]=[CH:13][CH:14]=[CH:15][C:10]=3[N:9]=[C:8]2[C:16]2[CH:21]=[CH:20][CH:19]=[C:18](B3OC(C)(C)C(C)(C)O3)[CH:17]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.Br[C:32]1[C:33]2[C:38]([C:39]([Br:46])=[C:40]3[C:45]=1[CH:44]=[CH:43][CH:42]=[CH:41]3)=[CH:37][CH:36]=[CH:35][CH:34]=2.C([O-])([O-])=O.[Na+].[Na+].O>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.O1CCCC1>[Br:46][C:39]1[C:38]2[C:33](=[CH:34][CH:35]=[CH:36][CH:37]=2)[C:32]([C:20]2[CH:21]=[C:16]([C:8]3[N:7]([C:1]4[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=4)[C:11]4[CH:12]=[CH:13][CH:14]=[CH:15][C:10]=4[N:9]=3)[CH:17]=[CH:18][CH:19]=2)=[C:45]2[C:40]=1[CH:41]=[CH:42][CH:43]=[CH:44]2"]}
{"input": "C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC#N.CC1=CC=CC=C1.ClC1=CC=C(C2=CN3C=C(Br)C=CC3=N2)C=C1.O=C([O-])O.OCC1=CC=CC=C1B(O)O.[Na+]", "output": "OCC1=CC=CC=C1C1=CN2C=C(C3=CC=C(Cl)C=C3)N=C2C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[CH:4][C:5]2[N:6]([CH:8]=[C:9]([C:11]3[CH:16]=[CH:15][C:14]([Cl:17])=[CH:13][CH:12]=3)[N:10]=2)[CH:7]=1.[OH:18][CH2:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=1B(O)O.C(#N)C.C(=O)([O-])O.[Na+]>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.C1(C)C=CC=CC=1>[Cl:17][C:14]1[CH:15]=[CH:16][C:11]([C:9]2[N:10]=[C:5]3[CH:4]=[CH:3][C:2]([C:21]4[CH:22]=[CH:23][CH:24]=[CH:25][C:20]=4[CH2:19][OH:18])=[CH:7][N:6]3[CH:8]=2)=[CH:12][CH:13]=1"]}
{"input": "FC1=CC=C(F)C(CBr)=C1.O=CC1=CNC2=CC=CC=C12", "output": "O=CC1=CN(CC2=CC(F)=CC=C2F)C2=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:9]=[CH:8][C:7]([F:10])=[CH:6][C:3]=1[CH2:4]Br.[NH:11]1[C:19]2[C:14](=[CH:15][CH:16]=[CH:17][CH:18]=2)[C:13]([CH:20]=[O:21])=[CH:12]1>>[F:1][C:2]1[CH:9]=[CH:8][C:7]([F:10])=[CH:6][C:3]=1[CH2:4][N:11]1[C:19]2[C:14](=[CH:15][CH:16]=[CH:17][CH:18]=2)[C:13]([CH:20]=[O:21])=[CH:12]1"]}
{"input": "C=O.CC#N.CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CCOC(C)=O.O.O=[N+]([O-])C1=CC=C2OCCCNC2=C1.[Na+]", "output": "CN1CCCOC2=CC=C([N+](=O)[O-])C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1](O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].[N+:15]([C:18]1[CH:19]=[CH:20][C:21]2[O:27][CH2:26][CH2:25][CH2:24][NH:23][C:22]=2[CH:28]=1)([O-:17])=[O:16].C(O)(=O)C.C=O>C(#N)C.O.CCOC(C)=O>[CH3:1][N:23]1[C:22]2[CH:28]=[C:18]([N+:15]([O-:17])=[O:16])[CH:19]=[CH:20][C:21]=2[O:27][CH2:26][CH2:25][CH2:24]1"]}
{"input": "C1=CC=NC=C1.CC(=O)OC(C)=O.CC(C)(C)[Si](C)(C)OCCCCCCCCCCCCC1=COC([Si](C)(C)C)=C1.CCOCC.O.O=C([O-])O.[Na+]", "output": "CC(=O)OC(CCCCCCCCCCCO[Si](C)(C)C(C)(C)C)C1=COC([Si](C)(C)C)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[O:1]([CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][C:21]1[CH:22]=[C:23]([Si:26]([CH3:29])([CH3:28])[CH3:27])[O:24][CH:25]=1)[Si:2]([C:5]([CH3:8])([CH3:7])[CH3:6])([CH3:4])[CH3:3].N1C=CC=C[CH:31]=1.[C:36](=[O:39])(O)[O-:37].[Na+].C(OCC)C>C(OC(=O)C)(=O)C.O>[C:36]([O:37][CH:20]([C:21]1[CH:22]=[C:23]([Si:26]([CH3:27])([CH3:28])[CH3:29])[O:24][CH:25]=1)[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15][CH2:14][CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][O:1][Si:2]([C:5]([CH3:8])([CH3:7])[CH3:6])([CH3:3])[CH3:4])(=[O:39])[CH3:31]"]}
{"input": "C1CCNCC1.CCCCI.CCOCC", "output": "CCCCN1CCCCC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.I[CH2:8][CH2:9][CH2:10][CH3:11]>C(OCC)C>[CH2:8]([N:1]1[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1)[CH2:9][CH2:10][CH3:11]"]}
{"input": "CC(C(=O)OC(=O)C(C)S(=O)(=O)O)S(=O)(=O)O.CC(C)CC1CS(=O)(=O)OC1=O.CC1CS(=O)(=O)OC1=O.O=C1CCS(=O)(=O)O1", "output": "CCCCC1(S(=O)(=O)O)CC(=O)OC1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["S([CH:5](C)[C:6]([O:8][C:9](=[O:16])[CH:10]([S:12]([OH:15])(=[O:14])=[O:13])[CH3:11])=[O:7])(O)(=O)=O.O1[C:22](=O)[CH2:21][CH2:20]S1(=O)=O.C(C1C(=O)OS(=O)(=O)C1)C(C)C.CC1C(=O)OS(=O)(=O)C1>>[CH2:11]([C:10]1([S:12]([OH:15])(=[O:13])=[O:14])[CH2:5][C:6](=[O:7])[O:8][C:9]1=[O:16])[CH2:20][CH2:21][CH3:22]"]}
{"input": "CC#N.CCCC[N+]1=CN(C)C=C1.CCOC(C)=O.F[B-](F)(F)F.O.O=C1O[C@@H](CN2C=C(CBr)N=N2)CN1C1=CC=C(I)C(F)=C1.[F-].[K+]", "output": "O=C1O[C@@H](CN2C=C(CF)N=N2)CN1C1=CC=C(I)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([N:9]2[CH2:13][C@H:12]([CH2:14][N:15]3[CH:19]=[C:18]([CH2:20]Br)[N:17]=[N:16]3)[O:11][C:10]2=[O:22])[CH:5]=[CH:6][C:7]=1[I:8].[F-].[K+].[F:25][B-](F)(F)F.C([N+]1C=CN(C)C=1)CCC>C(#N)C.O.C(OCC)(=O)C>[F:1][C:2]1[CH:3]=[C:4]([N:9]2[CH2:13][C@H:12]([CH2:14][N:15]3[CH:19]=[C:18]([CH2:20][F:25])[N:17]=[N:16]3)[O:11][C:10]2=[O:22])[CH:5]=[CH:6][C:7]=1[I:8]"]}
{"input": "C1=CC=C2NC(N3CCC3)=NC2=C1.CN1C(CN2CCC(C(C)(C)O)CC2)=NC2=C(N3CCOCC3)N=C(Cl)N=C21", "output": "CN1C(CN2CCC(C(C)(C)O)CC2)=NC2=C(N3CCOCC3)N=C(N3C(N4CCC4)=NC4=CC=CC=C43)N=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:10]=[C:9]2[C:5]([N:6]=[C:7]([CH2:12][N:13]3[CH2:18][CH2:17][CH:16]([C:19]([OH:22])([CH3:21])[CH3:20])[CH2:15][CH2:14]3)[N:8]2[CH3:11])=[C:4]([N:23]2[CH2:28][CH2:27][O:26][CH2:25][CH2:24]2)[N:3]=1.[N:29]1([C:33]2[NH:37][C:36]3[CH:38]=[CH:39][CH:40]=[CH:41][C:35]=3[N:34]=2)[CH2:32][CH2:31][CH2:30]1>>[N:29]1([C:33]2[N:34]([C:2]3[N:10]=[C:9]4[C:5]([N:6]=[C:7]([CH2:12][N:13]5[CH2:14][CH2:15][CH:16]([C:19]([OH:22])([CH3:20])[CH3:21])[CH2:17][CH2:18]5)[N:8]4[CH3:11])=[C:4]([N:23]4[CH2:24][CH2:25][O:26][CH2:27][CH2:28]4)[N:3]=3)[C:35]3[CH:41]=[CH:40][CH:39]=[CH:38][C:36]=3[N:37]=2)[CH2:32][CH2:31][CH2:30]1"]}
{"input": "CC1(OC2=CC(Br)=CC=C2OCC2=CC=CC(Cl)=C2)CN(C(C2=CC=CC=C2)C2=CC=CC=C2)C1.ClCCCl.O=COCCCl", "output": "CC1(OC2=CC(Br)=CC=C2OCC2=CC=CC(Cl)=C2)CNC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([N:14]1[CH2:17][C:16]([O:19][C:20]2[CH:25]=[C:24]([Br:26])[CH:23]=[CH:22][C:21]=2[O:27][CH2:28][C:29]2[CH:34]=[CH:33][CH:32]=[C:31]([Cl:35])[CH:30]=2)([CH3:18])[CH2:15]1)(C1C=CC=CC=1)C1C=CC=CC=1.ClCCOC=O>ClCCCl>[Br:26][C:24]1[CH:23]=[CH:22][C:21]([O:27][CH2:28][C:29]2[CH:34]=[CH:33][CH:32]=[C:31]([Cl:35])[CH:30]=2)=[C:20]([CH:25]=1)[O:19][C:16]1([CH3:18])[CH2:15][NH:14][CH2:17]1"]}
{"input": "CC1=CC=C(C(=O)NC2CC2)C=C1N=C=S.CO.N", "output": "CC1=CC=C(C(=O)NC2CC2)C=C1NC(N)=S", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([NH:4][C:5](=[O:16])[C:6]2[CH:11]=[CH:10][C:9]([CH3:12])=[C:8]([N:13]=[C:14]=[S:15])[CH:7]=2)[CH2:3][CH2:2]1.[NH3:17]>CO>[CH:1]1([NH:4][C:5](=[O:16])[C:6]2[CH:11]=[CH:10][C:9]([CH3:12])=[C:8]([NH:13][C:14]([NH2:17])=[S:15])[CH:7]=2)[CH2:3][CH2:2]1"]}
{"input": "BrC1=CC=CN=C1.C=CCC(O)C1=C(C2=CC=C(C3=CC=C(C4(C(=O)OCC)CC4)C=C3)C=C2)ON=C1C", "output": "CCOC(=O)C1(C2=CC=C(C3=CC=C(C4=C(C(O)C/C=C/C5=CC=CN=C5)C(C)=NO4)C=C3)C=C2)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]([C:6]1([C:9]2[CH:14]=[CH:13][C:12]([C:15]3[CH:20]=[CH:19][C:18]([C:21]4[O:25][N:24]=[C:23]([CH3:26])[C:22]=4[CH:27]([OH:31])[CH2:28][CH:29]=[CH2:30])=[CH:17][CH:16]=3)=[CH:11][CH:10]=2)[CH2:8][CH2:7]1)=[O:5])[CH3:2].Br[C:33]1[CH:34]=[N:35][CH:36]=[CH:37][CH:38]=1>>[CH2:1]([O:3][C:4]([C:6]1([C:9]2[CH:10]=[CH:11][C:12]([C:15]3[CH:20]=[CH:19][C:18]([C:21]4[O:25][N:24]=[C:23]([CH3:26])[C:22]=4[CH:27]([OH:31])[CH2:28]/[CH:29]=[CH:30]/[C:33]4[CH:34]=[N:35][CH:36]=[CH:37][CH:38]=4)=[CH:17][CH:16]=3)=[CH:13][CH:14]=2)[CH2:8][CH2:7]1)=[O:5])[CH3:2]"]}
{"input": "COC(=O)NCCO.N#CN1CC2=CC=CC=C2C2=CC=CC=C2C1", "output": "COC(=O)NCCOC(=N)N1CC2=CC=CC=C2C2=CC=CC=C2C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1[C:11]2[C:10]3[CH:12]=[CH:13][CH:14]=[CH:15][C:9]=3[CH2:8][N:7]([C:16]#[N:17])[CH2:6][C:5]=2[CH:4]=[CH:3][CH:2]=1.[OH:18][CH2:19][CH2:20][NH:21][C:22](=[O:25])[O:23][CH3:24]>>[CH:1]1[C:11]2[C:10]3[CH:12]=[CH:13][CH:14]=[CH:15][C:9]=3[CH2:8][N:7]([C:16](=[NH:17])[O:18][CH2:19][CH2:20][NH:21][C:22]([O:23][CH3:24])=[O:25])[CH2:6][C:5]=2[CH:4]=[CH:3][CH:2]=1"]}
{"input": "C#CCCCC.C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CCCCOC(=O)Cl.CN(C)C1=CC=NC=C1.CN1C(C)(C)CCCC1(C)C.ClCCl", "output": "CCCCC#CC(=O)OCCCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CN1[C:7](C)(C)[CH2:6][CH2:5][CH2:4][C:3]1(C)[CH3:10].C#CCCCC.Cl[C:19]([O:21][CH2:22][CH2:23][CH2:24][CH3:25])=[O:20]>CN(C)C1C=CN=CC=1.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.ClCCl>[C:19]([O:21][CH2:22][CH2:23][CH2:24][CH3:25])(=[O:20])[C:10]#[C:3][CH2:4][CH2:5][CH2:6][CH3:7]"]}
{"input": "C1=CC=C(SC2=CNC3=CC=CC=C23)C=C1.ClCCl.O=C(OO)C1=CC=CC(Cl)=C1", "output": "O=S(C1=CC=CC=C1)C1=CNC2=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["ClC1C=CC=C(C(OO)=[O:9])C=1.[C:12]1([S:18][C:19]2[C:27]3[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=3)[NH:21][CH:20]=2)[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1>ClCCl>[C:12]1([S:18]([C:19]2[C:27]3[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=3)[NH:21][CH:20]=2)=[O:9])[CH:13]=[CH:14][CH:15]=[CH:16][CH:17]=1"]}
{"input": "CN(C)S(=O)(=O)Cl.N#CC1=CC([N+](=O)[O-])=CC=C1C1=CC=C(O)C=C1", "output": "CN(C)S(=O)(=O)OC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2C#N)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[C:9]([C:17]#[N:18])=[CH:10][C:11]([N+:14]([O-:16])=[O:15])=[CH:12][CH:13]=2)=[CH:4][CH:3]=1.[CH3:19][N:20]([CH3:25])[S:21](Cl)(=[O:23])=[O:22]>>[CH3:19][N:20]([CH3:25])[S:21](=[O:23])(=[O:22])[O:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[CH:13]=[CH:12][C:11]([N+:14]([O-:16])=[O:15])=[CH:10][C:9]=2[C:17]#[N:18])=[CH:6][CH:7]=1"]}
{"input": "CCN(CC)CC.CN(C)C=O.ClC1=NC2=CC=C(Br)C=C2S1.NCC1CCCCC1", "output": "BrC1=CC=C2N=C(NCC3CCCCC3)SC2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:11]=[CH:10][C:5]2[N:6]=[C:7](Cl)[S:8][C:4]=2[CH:3]=1.[CH:12]1([CH2:18][NH2:19])[CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]1.C(N(CC)CC)C>CN(C=O)C>[Br:1][C:2]1[CH:11]=[CH:10][C:5]2[N:6]=[C:7]([NH:19][CH2:18][CH:12]3[CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]3)[S:8][C:4]=2[CH:3]=1"]}
{"input": "C1CCOC1.CN(C)C=O.O=C(Cl)C(=O)Cl.O=C(O)C1=CC=C(OC2CCN(C(=O)N3CCCC3)C2)C(I)=C1", "output": "O=C(Cl)C1=CC=C(OC2CCN(C(=O)N3CCCC3)C2)C(I)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[I:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][C:10]=1[O:11][CH:12]1[CH2:16][CH2:15][N:14]([C:17]([N:19]2[CH2:23][CH2:22][CH2:21][CH2:20]2)=[O:18])[CH2:13]1)[C:5](O)=[O:6].C(Cl)(=O)C([Cl:27])=O>C1COCC1.CN(C=O)C>[I:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][C:10]=1[O:11][CH:12]1[CH2:16][CH2:15][N:14]([C:17]([N:19]2[CH2:23][CH2:22][CH2:21][CH2:20]2)=[O:18])[CH2:13]1)[C:5]([Cl:27])=[O:6]"]}
{"input": "CCOC(=O)C(CC1=CC=C(OC)C(CO)=C1)OC(C)C.O=C=NC1=CC=C(C(F)(F)F)C=C1", "output": "COC1=CC=C(CC(OC(C)C)C(=O)O)C=C1COC(=O)NC1=CC=C(C(F)(F)F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH2:2][C:3]1[CH:4]=[C:5]([CH2:11][CH:12]([O:18][CH:19]([CH3:21])[CH3:20])[C:13]([O:15]CC)=[O:14])[CH:6]=[CH:7][C:8]=1[O:9][CH3:10].[F:22][C:23]([F:34])([F:33])[C:24]1[CH:29]=[CH:28][C:27]([N:30]=[C:31]=[O:32])=[CH:26][CH:25]=1>>[CH:19]([O:18][CH:12]([CH2:11][C:5]1[CH:6]=[CH:7][C:8]([O:9][CH3:10])=[C:3]([CH2:2][O:1][C:31]([NH:30][C:27]2[CH:26]=[CH:25][C:24]([C:23]([F:22])([F:33])[F:34])=[CH:29][CH:28]=2)=[O:32])[CH:4]=1)[C:13]([OH:15])=[O:14])([CH3:20])[CH3:21]"]}
{"input": "C1CCOC1.CC(C)C[Al+]CC(C)C.CCOC(=O)C1=CC(OC2=CC=C3C(=C2)CCN3C(=O)NC2=CC=CC(C(F)(F)F)=C2)=NC=N1.CCOC(C)=O.O.[H-]", "output": "O=C(NC1=CC=CC(C(F)(F)F)=C1)N1CCC2=CC(OC3=CC(C(O)O)=NC=N3)=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:3][C:4]([C:6]1[CH:11]=[C:10]([O:12][C:13]2[CH:14]=[C:15]3[C:19](=[CH:20][CH:21]=2)[N:18]([C:22](=[O:34])[NH:23][C:24]2[CH:29]=[CH:28][CH:27]=[C:26]([C:30]([F:33])([F:32])[F:31])[CH:25]=2)[CH2:17][CH2:16]3)[N:9]=[CH:8][N:7]=1)=[O:5])C.[H-].C([Al+]CC(C)C)C(C)C>C1COCC1.CCOC(C)=O.O>[F:32][C:30]([F:31])([F:33])[C:26]1[CH:25]=[C:24]([NH:23][C:22]([N:18]2[C:19]3[C:15](=[CH:14][C:13]([O:12][C:10]4[CH:11]=[C:6]([CH:4]([OH:5])[OH:3])[N:7]=[CH:8][N:9]=4)=[CH:21][CH:20]=3)[CH2:16][CH2:17]2)=[O:34])[CH:29]=[CH:28][CH:27]=1"]}
{"input": "CC(=O)O.ClCl.O.O=C1C=CC2=NC3=CC=CC=C3SC2=C1.O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-].[K+]", "output": "O=C1C=CC2=NC3=CC=CC=C3SC2=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1[C:14]2[C:5]([S:6][C:7]3[C:12]([N:13]=2)=[CH:11][CH:10]=[CH:9][CH:8]=3)=[CH:4][C:3](=[O:15])[CH:2]=1.[Cr](O[Cr]([O-])(=O)=O)([O-])(=O)=O.[K+].[K+].[Cl:27]Cl.O>C(O)(=O)C>[Cl:27][C:4]1[C:3](=[O:15])[CH:2]=[CH:1][C:14]2[C:5]=1[S:6][C:7]1[C:12](=[CH:11][CH:10]=[CH:9][CH:8]=1)[N:13]=2"]}
{"input": "C=C(OCC)[Sn](CCCC)(CCCC)CCCC.O=C1C2=CC=C(Cl)C=C2CC1CC1=CC=NC=C1Br", "output": "CC(=O)C1=CN=CC=C1CC1CC2=CC(Cl)=CC=C2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[N:4][CH:5]=[CH:6][C:7]=1[CH2:8][CH:9]1[CH2:17][C:16]2[C:11](=[CH:12][CH:13]=[C:14]([Cl:18])[CH:15]=2)[C:10]1=[O:19].[CH2:20]([O:22]C([Sn](CCCC)(CCCC)CCCC)=C)[CH3:21]>>[C:20]([C:2]1[CH:3]=[N:4][CH:5]=[CH:6][C:7]=1[CH2:8][CH:9]1[CH2:17][C:16]2[C:11](=[CH:12][CH:13]=[C:14]([Cl:18])[CH:15]=2)[C:10]1=[O:19])(=[O:22])[CH3:21]"]}
{"input": "COC(=O)C1=CC(C2CC2)=C2C(C)=C(Cl)C=CN2C1=O.COC1=CC(B2OC(C)(C)C(C)(C)O2)=CC=C1N", "output": "COC(=O)C1=CC(C2CC2)=C2C(C)=C(C3=CC=C(N)C(OC)=C3)C=CN2C1=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:3]=[CH:4][N:5]2[C:10]([C:11]=1[CH3:12])=[C:9]([CH:13]1[CH2:15][CH2:14]1)[CH:8]=[C:7]([C:16]([O:18][CH3:19])=[O:17])[C:6]2=[O:20].[CH3:21][O:22][C:23]1[CH:29]=[C:28](B2OC(C)(C)C(C)(C)O2)[CH:27]=[CH:26][C:24]=1[NH2:25]>>[NH2:25][C:24]1[CH:26]=[CH:27][C:28]([C:2]2[CH:3]=[CH:4][N:5]3[C:10]([C:11]=2[CH3:12])=[C:9]([CH:13]2[CH2:15][CH2:14]2)[CH:8]=[C:7]([C:16]([O:18][CH3:19])=[O:17])[C:6]3=[O:20])=[CH:29][C:23]=1[O:22][CH3:21]"]}
{"input": "CC#N.CCCC1CC(=O)N(CC2=C(C(F)(F)F)N=C3C=CC(Cl)=NN23)C1.CCCCCC.CCOC(C)=O.O.[Na+].[OH-]", "output": "CCCC1CC(=O)N(CC2=C(C(F)(F)F)N=C3C=CC(O)=NN23)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:3]=[CH:4][C:5]2[N:6]([C:8]([CH2:15][N:16]3[CH2:20][CH:19]([CH2:21][CH2:22][CH3:23])[CH2:18][C:17]3=[O:24])=[C:9]([C:11]([F:14])([F:13])[F:12])[N:10]=2)[N:7]=1.[OH-:25].[Na+].C(#N)C.O>CCCCCC.C(OCC)(=O)C>[OH:25][C:2]1[CH:3]=[CH:4][C:5]2[N:6]([C:8]([CH2:15][N:16]3[CH2:20][CH:19]([CH2:21][CH2:22][CH3:23])[CH2:18][C:17]3=[O:24])=[C:9]([C:11]([F:14])([F:13])[F:12])[N:10]=2)[N:7]=1"]}
{"input": "COC1=CC(OC)=CC(C(=O)N2CCCCC2C(C)=O)=C1.ClC(Cl)(Cl)Cl.O=C(O)C(F)(F)F", "output": "COC1=CC(OC)=C2C(C)=C3CCCCN3C(=O)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH:4]1[CH2:9][CH2:8][CH2:7][CH2:6][N:5]1[C:10](=[O:21])[C:11]1[CH:16]=[C:15]([O:17][CH3:18])[CH:14]=[C:13]([O:19][CH3:20])[CH:12]=1)(=O)[CH3:2].FC(F)(F)C(O)=O>C(Cl)(Cl)(Cl)Cl>[CH3:20][O:19][C:13]1[CH:14]=[C:15]([O:17][CH3:18])[C:16]2[C:1]([CH3:2])=[C:4]3[N:5]([C:10](=[O:21])[C:11]=2[CH:12]=1)[CH2:6][CH2:7][CH2:8][CH2:9]3"]}
{"input": "CN1CCC2=CC=CC=C2C(N)C1=O.C[C@H](NC(=O)CC1=CC(F)=CC(F)=C1)C(=O)O", "output": "C[C@H](NC(=O)CC1=CC(F)=CC(F)=C1)C(=O)NC1C(=O)N(C)CCC2=CC=CC=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([CH2:9][C:10]([NH:12][C@H:13]([C:15]([OH:17])=O)[CH3:14])=[O:11])[CH:5]=[C:6]([F:8])[CH:7]=1.[NH2:18][CH:19]1[C:25]2[CH:26]=[CH:27][CH:28]=[CH:29][C:24]=2[CH2:23][CH2:22][N:21]([CH3:30])[C:20]1=[O:31]>>[F:8][C:6]1[CH:5]=[C:4]([CH2:9][C:10]([NH:12][C@H:13]([C:15]([NH:18][CH:19]2[C:25]3[CH:26]=[CH:27][CH:28]=[CH:29][C:24]=3[CH2:23][CH2:22][N:21]([CH3:30])[C:20]2=[O:31])=[O:17])[CH3:14])=[O:11])[CH:3]=[C:2]([F:1])[CH:7]=1"]}
{"input": "CC(=O)OCC(=O)CCl.CCOC(=O)C(C(=O)OCC)=C(S)NC1=CC=C(F)C(F)=C1F.CN(C)C=O.[NaH]", "output": "CCOC(=O)C(C(=O)OCC)=C(NC1=CC=C(F)C(F)=C1F)SCC(=O)COC(C)=O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Na].[F:2][C:3]1[C:22]([F:23])=[C:21]([F:24])[CH:20]=[CH:19][C:4]=1[NH:5][C:6](=[C:8]([C:14]([O:16][CH2:17][CH3:18])=[O:15])[C:9]([O:11][CH2:12][CH3:13])=[O:10])[SH:7].[C:25]([O:28][CH2:29][C:30]([CH2:32]Cl)=[O:31])(=[O:27])[CH3:26]>CN(C)C=O>[F:2][C:3]1[C:22]([F:23])=[C:21]([F:24])[CH:20]=[CH:19][C:4]=1[NH:5][C:6](=[C:8]([C:14]([O:16][CH2:17][CH3:18])=[O:15])[C:9]([O:11][CH2:12][CH3:13])=[O:10])[S:7][CH2:32][C:30](=[O:31])[CH2:29][O:28][C:25](=[O:27])[CH3:26]"]}
{"input": "C1CCOC1.CC1(C)CCCC(C)(C)N1.CCCCCC.CCOC1=CC=CC(F)=C1F.O=CC1=CC=CC=C1.[Li]CCCCCC", "output": "CCOC1=CC=C(C(O)C2=CC=CC=C2)C(F)=C1F", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[C:7]([F:8])=[CH:6][CH:5]=[CH:4][C:3]=1[O:9][CH2:10][CH3:11].CC1(C)CCCC(C)(C)N1.C([Li])CCCCC.[CH:29](=[O:36])[C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1>CCCCCC.C1COCC1>[F:8][C:7]1[C:2]([F:1])=[C:3]([O:9][CH2:10][CH3:11])[CH:4]=[CH:5][C:6]=1[CH:29]([OH:36])[C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1"]}
{"input": "C#CC(C)(C)O[Si](C)(C)C.C1CCOC1.COC1=CC=C(C(=O)N(C)OC)C=C1C#N.[Li]CCCC", "output": "COC1=CC=C(C(=O)C#CC(C)(C)O[Si](C)(C)C)C=C1C#N", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][Si:2]([CH3:10])([CH3:9])[O:3][C:4]([CH3:8])([C:6]#[CH:7])[CH3:5].[Li]CCCC.[C:16]([C:18]1[CH:19]=[C:20]([CH:27]=[CH:28][C:29]=1[O:30][CH3:31])[C:21](N(OC)C)=[O:22])#[N:17]>C1COCC1>[CH3:31][O:30][C:29]1[CH:28]=[CH:27][C:20]([C:21](=[O:22])[C:7]#[C:6][C:4]([CH3:8])([O:3][Si:2]([CH3:10])([CH3:9])[CH3:1])[CH3:5])=[CH:19][C:18]=1[C:16]#[N:17]"]}
{"input": "CC(C)(C)OC(=O)N1CCC(N(C(=O)C2=NOC(C3=CC=C(C#N)C=C3)=C2)C2CC2)CC1.ClCCl.O=C(O)C(F)(F)F.O=C([O-])[O-].[Na+].[OH-]", "output": "N#CC1=CC=C(C2=CC(C(=O)N(C3CCNCC3)C3CC3)=NO2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C(OC([N:8]1[CH2:13][CH2:12][CH:11]([N:14]([C:18]([C:20]2[CH:24]=[C:23]([C:25]3[CH:30]=[CH:29][C:28]([C:31]#[N:32])=[CH:27][CH:26]=3)[O:22][N:21]=2)=[O:19])[CH:15]2[CH2:17][CH2:16]2)[CH2:10][CH2:9]1)=O)(C)(C)C.FC(F)(F)C(O)=O.[OH-].[Na+].C([O-])([O-])=O.[Na+].[Na+]>ClCCl>[CH:15]1([N:14]([CH:11]2[CH2:12][CH2:13][NH:8][CH2:9][CH2:10]2)[C:18]([C:20]2[CH:24]=[C:23]([C:25]3[CH:26]=[CH:27][C:28]([C:31]#[N:32])=[CH:29][CH:30]=3)[O:22][N:21]=2)=[O:19])[CH2:17][CH2:16]1"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CCC1=CC=C(CN=[N+]=[N-])C(C#N)=N1.O", "output": "CCC1=CC=C2CN=C(N)C2=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]([CH2:4][C:5]1[C:6]([C:13]#[N:14])=[N:7][C:8]([CH2:11][CH3:12])=[CH:9][CH:10]=1)=[N+]=[N-].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>O1CCCC1.O>[CH2:11]([C:8]1[N:7]=[C:6]2[C:13]([NH2:14])=[N:1][CH2:4][C:5]2=[CH:10][CH:9]=1)[CH3:12]"]}
{"input": "C1COCCO1.CC(C)(C)[O-].C[Si](C)(C)CCOCN1C=C(I)C2=C(Cl)N=C(Cl)N=C21.NC1CCCC1.[Na+]", "output": "C[Si](C)(C)CCOCN1C=C(I)C2=C(NC3CCCC3)N=C(Cl)N=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[N:3]=[C:4](Cl)[C:5]2[C:10]([I:11])=[CH:9][N:8]([CH2:12][O:13][CH2:14][CH2:15][Si:16]([CH3:19])([CH3:18])[CH3:17])[C:6]=2[N:7]=1.[CH:21]1([NH2:26])[CH2:25][CH2:24][CH2:23][CH2:22]1.CC(C)([O-])C.[Na+]>O1CCOCC1>[Cl:1][C:2]1[N:3]=[C:4]([NH:26][CH:21]2[CH2:25][CH2:24][CH2:23][CH2:22]2)[C:5]2[C:10]([I:11])=[CH:9][N:8]([CH2:12][O:13][CH2:14][CH2:15][Si:16]([CH3:19])([CH3:18])[CH3:17])[C:6]=2[N:7]=1"]}
{"input": "C1CCOC1.CCOC1=CC=C([N+](=O)[O-])C(/C=C/N(C)C)=N1.O.[Na+].[O-][I+3]([O-])([O-])[O-]", "output": "CCOC1=CC=C([N+](=O)[O-])C(C=O)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]1[N:9]=[C:8](/[CH:10]=C/N(C)C)[C:7]([N+:15]([O-:17])=[O:16])=[CH:6][CH:5]=1)[CH3:2].I([O-])(=O)(=O)=[O:19].[Na+]>O1CCCC1.O>[CH2:1]([O:3][C:4]1[N:9]=[C:8]([CH:10]=[O:19])[C:7]([N+:15]([O-:17])=[O:16])=[CH:6][CH:5]=1)[CH3:2]"]}
{"input": "CC#N.CCOC(=O)C1=CC=C(C2=CC(OC)=CC(OC)=C2)C2=NC=CN=C12.CCOC(C)=O.F[B-](F)(F)F.F[N+]12CC[N+](CCl)(CC1)CC2.O=C([O-])O.[Na+]", "output": "CCOC(=O)C1=CC=C(C2=CC(OC)=CC(OC)=C2F)C2=NC=CN=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[B-](F)(F)(F)F.[B-](F)(F)(F)F.C1[N+]2(CCl)CC[N+]([F:21])(CC2)C1.[CH2:22]([O:24][C:25]([C:27]1[C:28]2[N:29]=[CH:30][CH:31]=[N:32][C:33]=2[C:34]([C:37]2[CH:42]=[C:41]([O:43][CH3:44])[CH:40]=[C:39]([O:45][CH3:46])[CH:38]=2)=[CH:35][CH:36]=1)=[O:26])[CH3:23].C([O-])(O)=O.[Na+]>CC#N.CCOC(C)=O>[CH2:22]([O:24][C:25]([C:27]1[C:28]2[N:29]=[CH:30][CH:31]=[N:32][C:33]=2[C:34]([C:37]2[CH:38]=[C:39]([O:45][CH3:46])[CH:40]=[C:41]([O:43][CH3:44])[C:42]=2[F:21])=[CH:35][CH:36]=1)=[O:26])[CH3:23]"]}
{"input": "BrBr.C1CCOC1.C[Si](C)(C)C1=CC=CC(F)=C1F.Cl[Ni](Cl)([PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.N#CC1=CC=C(Br)C(F)=C1F", "output": "CCCC1=CC=C(C2=CC=C(C#N)C(F)=C2F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[C:4]([F:10])[C:3]=1[F:11].C[Si](C)(C)[C:14]1[CH:19]=[CH:18][CH:17]=[C:16](F)[C:15]=1F.BrBr.O1C[CH2:29][CH2:28][CH2:27]1>Cl[Ni](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>[CH2:27]([C:14]1[CH:19]=[CH:18][C:17]([C:2]2[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[C:4]([F:10])[C:3]=2[F:11])=[CH:16][CH:15]=1)[CH2:28][CH3:29]"]}
{"input": "BrBr.CC(=O)O.CC1=CC(C(=O)O)=CC=C1C1=NC(C(C)(C)C)=CS1.O=S([O-])O.[Na+]", "output": "CC1=CC(C(=O)O)=CC=C1C1=NC(C(C)(C)C)=C(Br)S1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[N:6]=[C:7]([C:10]2[CH:18]=[CH:17][C:13]([C:14]([OH:16])=[O:15])=[CH:12][C:11]=2[CH3:19])[S:8][CH:9]=1)([CH3:4])([CH3:3])[CH3:2].[Br:20]Br.S(=O)(O)[O-].[Na+]>C(O)(=O)C>[Br:20][C:9]1[S:8][C:7]([C:10]2[CH:18]=[CH:17][C:13]([C:14]([OH:16])=[O:15])=[CH:12][C:11]=2[CH3:19])=[N:6][C:5]=1[C:1]([CH3:4])([CH3:3])[CH3:2]"]}
{"input": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCOC(CC)(CC)C(=O)OC(C)(C)C.O=CO", "output": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCOC(CC)(CC)C(=O)O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:3]([O:13][CH2:14][CH2:15][CH2:16][CH2:17]/[CH:18]=[CH:19]\\[CH2:20]/[CH:21]=[CH:22]\\[CH2:23]/[CH:24]=[CH:25]\\[CH2:26]/[CH:27]=[CH:28]\\[CH2:29]/[CH:30]=[CH:31]\\[CH2:32][CH3:33])([CH2:11][CH3:12])[C:4]([O:6]C(C)(C)C)=[O:5])[CH3:2]>C(O)=O>[CH2:1]([C:3]([O:13][CH2:14][CH2:15][CH2:16][CH2:17]/[CH:18]=[CH:19]\\[CH2:20]/[CH:21]=[CH:22]\\[CH2:23]/[CH:24]=[CH:25]\\[CH2:26]/[CH:27]=[CH:28]\\[CH2:29]/[CH:30]=[CH:31]\\[CH2:32][CH3:33])([CH2:11][CH3:12])[C:4]([OH:6])=[O:5])[CH3:2]"]}
{"input": "C=C1CC(=O)O1.CC(C)OC(C)C.CC1(C)C2CCC1(C)C(N)C2", "output": "CC(=O)CC(=O)NC1CC2CCC1(C)C2(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]=[C:2]1[O:6][C:4](=[O:5])[CH2:3]1.[C:7]12([CH3:17])[C:13]([CH3:15])([CH3:14])[CH:10]([CH2:11][CH2:12]1)[CH2:9][CH:8]2[NH2:16]>C(OC(C)C)(C)C>[C:7]12([CH3:17])[C:13]([CH3:14])([CH3:15])[CH:10]([CH2:11][CH2:12]1)[CH2:9][CH:8]2[NH:16][C:4](=[O:5])[CH2:3][C:2](=[O:6])[CH3:1]"]}
{"input": "CCCCCS(=O)(=O)Cl.CNC.CNS(=O)(=O)CCC[C@@H](C)N(C1=CC(Cl)=CC=C1CO)S(=O)(=O)C1=CC=C(Cl)C=C1", "output": "C[C@H](CCCS(=O)(=O)NN(C)C)N(C1=CC(Cl)=CC=C1CO)S(=O)(=O)C1=CC=C(Cl)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([N:11]([C:22]2[CH:27]=[C:26]([Cl:28])[CH:25]=[CH:24][C:23]=2[CH2:29][OH:30])[C@H:12]([CH3:21])[CH2:13][CH2:14][CH2:15][S:16]([NH:19]C)(=[O:18])=[O:17])(=[O:10])=[O:9])=[CH:4][CH:3]=1.C(S(Cl)(=O)=O)CCCC.[CH3:40][NH:41][CH3:42]>>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([N:11]([C:22]2[CH:27]=[C:26]([Cl:28])[CH:25]=[CH:24][C:23]=2[CH2:29][OH:30])[C@H:12]([CH3:21])[CH2:13][CH2:14][CH2:15][S:16]([NH:19][N:41]([CH3:42])[CH3:40])(=[O:17])=[O:18])(=[O:9])=[O:10])=[CH:4][CH:3]=1"]}
{"input": "CC(C)(C)C1=C(CO[Si](C)(C)C(C)(C)C)C=C(C(=O)O)O1.CCOC(C)=O.CCOCC.[Al+3].[Cl-].[H-].[Li+].[Mn+4].[NH4+].[O-2]", "output": "CC(C)(C)C1=C(CO[Si](C)(C)C(C)(C)C)C=C(C=O)O1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[O:9][C:8]([C:10](O)=[O:11])=[CH:7][C:6]=1[CH2:13][O:14][Si:15]([C:18]([CH3:21])([CH3:20])[CH3:19])([CH3:17])[CH3:16])([CH3:4])([CH3:3])[CH3:2].[H-].[Al+3].[Li+].[H-].[H-].[H-].C(OCC)(=O)C.[NH4+].[Cl-]>C(OCC)C.[O-2].[O-2].[Mn+4]>[C:1]([C:5]1[O:9][C:8]([CH:10]=[O:11])=[CH:7][C:6]=1[CH2:13][O:14][Si:15]([C:18]([CH3:21])([CH3:20])[CH3:19])([CH3:16])[CH3:17])([CH3:4])([CH3:2])[CH3:3]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](O)C[C@H]1C(=O)OC(C)(C)C)C(=O)OCC.CC(C)OC(=O)/N=N/C(=O)OC(C)C.COC1=CC=C2C(O)=CC(C3=CSC(NC(C)C)=N3)=NC2=C1", "output": "C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC2=CC(C3=CSC(NC(C)C)=N3)=NC3=CC(OC)=CC=C23)C[C@H]1C(=O)OC(C)(C)C)C(=O)OCC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([C@@H:8]1[CH2:12][C@@H:11]([OH:13])[CH2:10][C@H:9]1[C:14](=[O:26])[NH:15][C@:16]1([C:21]([O:23][CH2:24][CH3:25])=[O:22])[CH2:18][C@H:17]1[CH:19]=[CH2:20])=[O:7])([CH3:4])([CH3:3])[CH3:2].[CH:27]([NH:30][C:31]1[S:32][CH:33]=[C:34]([C:36]2[CH:45]=[C:44](O)[C:43]3[C:38](=[CH:39][C:40]([O:47][CH3:48])=[CH:41][CH:42]=3)[N:37]=2)[N:35]=1)([CH3:29])[CH3:28].C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.CC(OC(/N=N/C(OC(C)C)=O)=O)C>C1COCC1>[CH2:24]([O:23][C:21]([C@@:16]1([NH:15][C:14]([C@@H:9]2[CH2:10][C@@H:11]([O:13][C:44]3[C:43]4[C:38](=[CH:39][C:40]([O:47][CH3:48])=[CH:41][CH:42]=4)[N:37]=[C:36]([C:34]4[N:35]=[C:31]([NH:30][CH:27]([CH3:29])[CH3:28])[S:32][CH:33]=4)[CH:45]=3)[CH2:12][C@H:8]2[C:6]([O:5][C:1]([CH3:4])([CH3:2])[CH3:3])=[O:7])=[O:26])[CH2:18][CH:17]1[CH:19]=[CH2:20])=[O:22])[CH3:25]"]}
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{"input": "CC1=CC=C(S(=O)(=O)NC2=CC=CC([N+](=O)[O-])=C2N)C=C1.COS(=O)(=O)[O-].[Na+].[OH-]", "output": "CC1=CC=C(S(=O)(=O)N(C)C2=CC=CC([N+](=O)[O-])=C2N)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[C:18]([N+:19]([O-:21])=[O:20])=[CH:17][CH:16]=[CH:15][C:3]=1[NH:4][S:5]([C:8]1[CH:14]=[CH:13][C:11]([CH3:12])=[CH:10][CH:9]=1)(=[O:7])=[O:6].S([O-])(O[CH3:26])(=O)=O>[OH-].[Na+]>[NH2:1][C:2]1[C:18]([N+:19]([O-:21])=[O:20])=[CH:17][CH:16]=[CH:15][C:3]=1[N:4]([CH3:26])[S:5]([C:8]1[CH:9]=[CH:10][C:11]([CH3:12])=[CH:13][CH:14]=1)(=[O:7])=[O:6]"]}
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{"input": "CC(C)(C)NC(=O)C1=CN(COCC[Si](C)(C)C)C2=NC=C(C3=NN(CC4CN(C(=O)OC(C)(C)C)C4)C4=CC(F)=CC=C34)N=C12.ClCCl.O=C(O)C(F)(F)F", "output": "CC(C)(C)NC(=O)C1=CNC2=NC=C(C3=NN(CC4CNC4)C4=CC(F)=CC=C34)N=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([NH:5][C:6]([C:8]1[C:16]2[C:11](=[N:12][CH:13]=[C:14]([C:17]3[C:25]4[C:20](=[CH:21][C:22]([F:26])=[CH:23][CH:24]=4)[N:19]([CH2:27][CH:28]4[CH2:31][N:30](C(OC(C)(C)C)=O)[CH2:29]4)[N:18]=3)[N:15]=2)[N:10](COCC[Si](C)(C)C)[CH:9]=1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[F:47][C:48]([F:53])([F:52])[C:49]([OH:51])=[O:50]>ClCCl>[F:47][C:48]([F:53])([F:52])[C:49]([OH:51])=[O:50].[C:1]([NH:5][C:6]([C:8]1[C:16]2[C:11](=[N:12][CH:13]=[C:14]([C:17]3[C:25]4[C:20](=[CH:21][C:22]([F:26])=[CH:23][CH:24]=4)[N:19]([CH2:27][CH:28]4[CH2:29][NH:30][CH2:31]4)[N:18]=3)[N:15]=2)[NH:10][CH:9]=1)=[O:7])([CH3:4])([CH3:2])[CH3:3]"]}
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{"input": "CCOCC.CN(C)C=O.COC(=O)C(=CC1=CC=CC=C1)C(C)=O.NC1=CC=CC=C1S", "output": "COC(=O)C1=C(C)NC2=CC=CC=C2SC1C1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH:7]=[C:8]([C:13](=O)[CH3:14])[C:9]([O:11][CH3:12])=[O:10])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[NH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=1[SH:23]>CN(C)C=O.CCOCC>[CH3:14][C:13]1[NH:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=2[S:23][CH:7]([C:1]2[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=2)[C:8]=1[C:9]([O:11][CH3:12])=[O:10]"]}
{"input": "CC#N.CCN1C(=O)CC2=CC3=C(C=C21)C(O)CO3.O=C(O)C(F)(F)F", "output": "CCN1C(=O)CC2=CC3=C(C=CO3)C=C21", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:3]1[C:11]2[CH:10]=[C:9]3[CH:12](O)[CH2:13][O:14][C:8]3=[CH:7][C:6]=2[CH2:5][C:4]1=[O:16])[CH3:2].FC(F)(F)C(O)=O>C(#N)C>[CH2:1]([N:3]1[C:11]2[CH:10]=[C:9]3[CH:12]=[CH:13][O:14][C:8]3=[CH:7][C:6]=2[CH2:5][C:4]1=[O:16])[CH3:2]"]}
{"input": "C1CNCCN1.ClC1=CN=CC(OCC2=C(N3C=CC=C3)C=CS2)=N1.O=C([O-])[O-].[K+]", "output": "C1=CN(C2=C(COC3=CN=CC(N4CCNCC4)=N3)SC=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:7]=[N:6][CH:5]=[C:4]([O:8][CH2:9][C:10]2[S:11][CH:12]=[CH:13][C:14]=2[N:15]2[CH:19]=[CH:18][CH:17]=[CH:16]2)[N:3]=1.[NH:20]1[CH2:25][CH2:24][NH:23][CH2:22][CH2:21]1.C([O-])([O-])=O.[K+].[K+]>>[N:20]1([C:2]2[CH:7]=[N:6][CH:5]=[C:4]([O:8][CH2:9][C:10]3[S:11][CH:12]=[CH:13][C:14]=3[N:15]3[CH:19]=[CH:18][CH:17]=[CH:16]3)[N:3]=2)[CH2:25][CH2:24][NH:23][CH2:22][CH2:21]1"]}
{"input": "C1CCOC1.CC(F)(F)C1=CC(S(=O)(=O)NC2=CC(Cl)=CN=C2Br)=CC=C1Cl.COCCl.O=C([O-])[O-].[K+]", "output": "COCN(C1=CC(Cl)=CN=C1Br)S(=O)(=O)C1=CC=C(Cl)C(C(C)(F)F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[C:7]([NH:8][S:9]([C:12]2[CH:17]=[CH:16][C:15]([Cl:18])=[C:14]([C:19]([F:22])([F:21])[CH3:20])[CH:13]=2)(=[O:11])=[O:10])=[CH:6][C:5]([Cl:23])=[CH:4][N:3]=1.C(=O)([O-])[O-].[K+].[K+].[CH3:30][O:31][CH2:32]Cl>C1COCC1>[Br:1][C:2]1[C:7]([N:8]([CH2:30][O:31][CH3:32])[S:9]([C:12]2[CH:17]=[CH:16][C:15]([Cl:18])=[C:14]([C:19]([F:22])([F:21])[CH3:20])[CH:13]=2)(=[O:10])=[O:11])=[CH:6][C:5]([Cl:23])=[CH:4][N:3]=1"]}
{"input": "CC(C)N=C=O.CN(CCC1CN(CC2=CC=C(F)C=C2)C(=O)CN1)CC1=CC=CC=C1", "output": "CC(C)NC(=O)N1CC(=O)N(CC2=CC=C(F)C=C2)CC1CCN(C)CC1=CC=CC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:8]([CH3:26])[CH2:9][CH2:10][CH:11]1[CH2:16][N:15]([CH2:17][C:18]2[CH:23]=[CH:22][C:21]([F:24])=[CH:20][CH:19]=2)[C:14](=[O:25])[CH2:13][NH:12]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH:27]([N:30]=[C:31]=[O:32])([CH3:29])[CH3:28]>>[CH2:1]([N:8]([CH3:26])[CH2:9][CH2:10][CH:11]1[CH2:16][N:15]([CH2:17][C:18]2[CH:19]=[CH:20][C:21]([F:24])=[CH:22][CH:23]=2)[C:14](=[O:25])[CH2:13][N:12]1[C:31]([NH:30][CH:27]([CH3:29])[CH3:28])=[O:32])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1"]}
{"input": "CCO.CC[O-].N#CCC1=CNC2=CC=CC=C12.O=CC1=CN=CC(Br)=C1.[Na+]", "output": "N#C/C(=C\\C1=CN=CC(Br)=C1)C1=CNC2=CC=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH2:3][C:4]1[C:12]2[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=2)[NH:6][CH:5]=1)#[N:2].[O-]CC.[Na+].[Br:17][C:18]1[CH:19]=[N:20][CH:21]=[C:22]([CH:24]=O)[CH:23]=1>C(O)C>[Br:17][C:18]1[CH:23]=[C:22](/[CH:24]=[C:3](/[C:4]2[C:12]3[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=3)[NH:6][CH:5]=2)\\[C:1]#[N:2])[CH:21]=[N:20][CH:19]=1"]}
{"input": "CC#CC(=O)OCC.CCN(CC)CC.CCOCC.ON=C(Cl)C1=CN=CC=C1Cl", "output": "CCOC(=O)C1=C(C)ON=C1C1=CN=CC=C1Cl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]([C:5]1[CH:6]=[N:7][CH:8]=[CH:9][C:10]=1[Cl:11])=[N:3][OH:4].[CH2:12]([O:14][C:15](=[O:19])[C:16]#[C:17][CH3:18])[CH3:13].C(N(CC)CC)C>C(OCC)C>[CH2:12]([O:14][C:15]([C:16]1[C:2]([C:5]2[CH:6]=[N:7][CH:8]=[CH:9][C:10]=2[Cl:11])=[N:3][O:4][C:17]=1[CH3:18])=[O:19])[CH3:13]"]}
{"input": "COCCSC1=NC=NC2=CC(OCC3=CC=CC=C3)=CC=C12.O=C(O)C(F)(F)F", "output": "COCCSC1=NC=NC2=CC(O)=CC=C12", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:8][C:9]1[CH:18]=[C:17]2[C:12]([C:13]([S:19][CH2:20][CH2:21][O:22][CH3:23])=[N:14][CH:15]=[N:16]2)=[CH:11][CH:10]=1)C1C=CC=CC=1>C(O)(C(F)(F)F)=O>[OH:8][C:9]1[CH:18]=[C:17]2[C:12]([C:13]([S:19][CH2:20][CH2:21][O:22][CH3:23])=[N:14][CH:15]=[N:16]2)=[CH:11][CH:10]=1"]}
{"input": "COC1=CC=C(Br)C=C1OC.O=CC1=CC=C(C(=O)N(C2CCCCC2)C2CCCC2)C=C1.[Li]CCCC", "output": "COC1=CC=C(C(O)C2=CC=C(C(=O)N(C3CCCCC3)C3CCCC3)C=C2)C=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[C:4]([O:10][CH3:11])[C:5]([O:8][CH3:9])=[CH:6][CH:7]=1.C([Li])CCC.[CH:17]1([N:22]([CH:33]2[CH2:38][CH2:37][CH2:36][CH2:35][CH2:34]2)[C:23](=[O:32])[C:24]2[CH:31]=[CH:30][C:27]([CH:28]=[O:29])=[CH:26][CH:25]=2)[CH2:21][CH2:20][CH2:19][CH2:18]1>>[CH:33]1([N:22]([CH:17]2[CH2:21][CH2:20][CH2:19][CH2:18]2)[C:23](=[O:32])[C:24]2[CH:25]=[CH:26][C:27]([CH:28]([C:2]3[CH:7]=[CH:6][C:5]([O:8][CH3:9])=[C:4]([O:10][CH3:11])[CH:3]=3)[OH:29])=[CH:30][CH:31]=2)[CH2:34][CH2:35][CH2:36][CH2:37][CH2:38]1"]}
{"input": "CC(C)(C)OC(=O)NC(C1=CC=C(C#N)C=C1Br)S(=O)(=O)C1=CC=CC=C1.CC1CCCO1.O=C1C=C(NC2=CC=CC(C(F)(F)F)=C2)CCC1.[H-].[Na+]", "output": "CC(C)(C)OC(=O)NC(C1=C(NC2=CC=CC(C(F)(F)F)=C2)CCCC1=O)C1=CC=C(C#N)C=C1Br", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:18])([F:17])[C:3]1[CH:4]=[C:5]([NH:9][C:10]2[CH2:15][CH2:14][CH2:13][C:12](=[O:16])[CH:11]=2)[CH:6]=[CH:7][CH:8]=1.[H-].[Na+].[C:21]([O:25][C:26](=[O:47])[NH:27][CH:28](S(C1C=CC=CC=1)(=O)=O)[C:29]1[CH:34]=[CH:33][C:32]([C:35]#[N:36])=[CH:31][C:30]=1[Br:37])([CH3:24])([CH3:23])[CH3:22]>CC1CCCO1>[C:21]([O:25][C:26](=[O:47])[NH:27][CH:28]([C:29]1[CH:34]=[CH:33][C:32]([C:35]#[N:36])=[CH:31][C:30]=1[Br:37])[C:11]1[C:12](=[O:16])[CH2:13][CH2:14][CH2:15][C:10]=1[NH:9][C:5]1[CH:6]=[CH:7][CH:8]=[C:3]([C:2]([F:17])([F:18])[F:1])[CH:4]=1)([CH3:24])([CH3:22])[CH3:23]"]}
{"input": "CCOC(=O)C1=C(C)NC=C1C(C)C.ClCCl.O=C1CCC(=O)N1I", "output": "CCOC(=O)C1=C(C)NC(I)=C1C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([C:4]1[C:5]([C:10]([O:12][CH2:13][CH3:14])=[O:11])=[C:6]([CH3:9])[NH:7][CH:8]=1)([CH3:3])[CH3:2].[I:15]N1C(=O)CCC1=O>ClCCl>[I:15][C:8]1[NH:7][C:6]([CH3:9])=[C:5]([C:10]([O:12][CH2:13][CH3:14])=[O:11])[C:4]=1[CH:1]([CH3:3])[CH3:2]"]}
{"input": "CC(C)(O)C1=CC(F)=C(C2=CC(C(N)=O)=C(N)S2)C(F)=C1.ClC1=NC2=NON=C2C=C1", "output": "CC(C)(O)C1=CC(F)=C(C2=CC(C(N)=O)=C(NC3=NC4=NON=C4C=C3)S2)C(F)=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[S:3][C:4]([C:10]2[C:15]([F:16])=[CH:14][C:13]([C:17]([OH:20])([CH3:19])[CH3:18])=[CH:12][C:11]=2[F:21])=[CH:5][C:6]=1[C:7]([NH2:9])=[O:8].Cl[C:23]1[CH:24]=[CH:25][C:26]2[C:27](=[N:29][O:30][N:31]=2)[N:28]=1>>[F:16][C:15]1[CH:14]=[C:13]([C:17]([OH:20])([CH3:18])[CH3:19])[CH:12]=[C:11]([F:21])[C:10]=1[C:4]1[S:3][C:2]([NH:1][C:23]2[CH:24]=[CH:25][C:26]3[C:27](=[N:29][O:30][N:31]=3)[N:28]=2)=[C:6]([C:7]([NH2:9])=[O:8])[CH:5]=1"]}
{"input": "CC[SiH](CC)CC.CO.COC(=O)C1=C(C)C=CO1.NN.O", "output": "CC1=C(C(=O)NNC(C)C)OC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["CO[C:3]([C:5]1[O:6][CH:7]=[CH:8][C:9]=1[CH3:10])=[O:4].O.[NH2:12][NH2:13].C([SiH]([CH2:19][CH3:20])CC)C.[CH3:21]O>>[CH:19]([NH:12][NH:13][C:3]([C:5]1[O:6][CH:7]=[CH:8][C:9]=1[CH3:10])=[O:4])([CH3:20])[CH3:21]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1=CNC=N1.CC(C)(C)C1=CC(C2=NC(CCO)=CO2)=CC(C(C)(C)C)=C1O.ClCCl.II", "output": "CC(C)(C)C1=CC(C2=NC(CCI)=CO2)=CC(C(C)(C)C)=C1O", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[I:20]I.[C:22]([C:26]1[CH:27]=[C:28]([C:37]2[O:38][CH:39]=[C:40]([CH2:42][CH2:43]O)[N:41]=2)[CH:29]=[C:30]([C:33]([CH3:36])([CH3:35])[CH3:34])[C:31]=1[OH:32])([CH3:25])([CH3:24])[CH3:23].N1C=CN=C1>C(Cl)Cl>[C:22]([C:26]1[CH:27]=[C:28]([C:37]2[O:38][CH:39]=[C:40]([CH2:42][CH2:43][I:20])[N:41]=2)[CH:29]=[C:30]([C:33]([CH3:36])([CH3:35])[CH3:34])[C:31]=1[OH:32])([CH3:25])([CH3:24])[CH3:23]"]}
{"input": "CC(C)(C)OC(=O)N1CCCCC1CN.CCN(C(C)C)C(C)C.ClCCl.O=C(Cl)CCl", "output": "CC(C)(C)OC(=O)N1CCCCC1CNC(=O)CCl", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][CH2:2][CH:3]1[CH2:8][CH2:7][CH2:6][CH2:5][N:4]1[C:9]([O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:10].C(N(C(C)C)CC)(C)C.[Cl:25][CH2:26][C:27](Cl)=[O:28]>C(Cl)Cl>[Cl:25][CH2:26][C:27]([NH:1][CH2:2][CH:3]1[CH2:8][CH2:7][CH2:6][CH2:5][N:4]1[C:9]([O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:10])=[O:28]"]}
{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1=CC=CC=C1.ClC1=CC=CC=C1CBr", "output": "ClC1=CC=CC=C1C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.[Br-]", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:8][Br:9].[C:10]1([P:16]([C:23]2[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=2)[C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1>C1(C)C=CC=CC=1>[Br-:9].[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:8][P+:16]([C:17]1[CH:18]=[CH:19][CH:20]=[CH:21][CH:22]=1)([C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)[C:10]1[CH:11]=[CH:12][CH:13]=[CH:14][CH:15]=1"]}
{"input": "CC1=CC(COCC2(C3=CC=CC=C3)CCN(C(=O)OC(C)(C)C)CC2)=CC2=CN(COCC[Si](C)(C)C)N=C12.O=C(O)C(F)(F)F", "output": "CC1=CC(COCC2(C3=CC=CC=C3)CCNCC2)=CC2=C1NN=C2", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[C:10]2[C:6](=[CH:7][N:8](COCC[Si](C)(C)C)[N:9]=2)[CH:5]=[C:4]([CH2:19][O:20][CH2:21][C:22]2([C:35]3[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=3)[CH2:27][CH2:26][N:25](C(OC(C)(C)C)=O)[CH2:24][CH2:23]2)[CH:3]=1>FC(F)(F)C(O)=O>[CH3:1][C:2]1[CH:3]=[C:4]([CH2:19][O:20][CH2:21][C:22]2([C:35]3[CH:36]=[CH:37][CH:38]=[CH:39][CH:40]=3)[CH2:23][CH2:24][NH:25][CH2:26][CH2:27]2)[CH:5]=[C:6]2[C:10]=1[NH:9][N:8]=[CH:7]2"]}
{"input": "O=CC1=CC=C(Br)N=C1.OB(O)C1=CSC=C1", "output": "O=CC1=CC=C(C2=CSC=C2)N=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:9]=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][N:3]=1.[S:10]1[CH:14]=[CH:13][C:12](B(O)O)=[CH:11]1>>[S:10]1[CH:14]=[CH:13][C:12]([C:2]2[CH:9]=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][N:3]=2)=[CH:11]1"]}
{"input": "CC(=O)O.COC(=O)C1CC(C#N)(C2=CC=C(Cl)C=C2)CCC1=O.O=S(=O)(O)O", "output": "N#CC1(C2=CC=C(Cl)C=C2)CCC(=O)CC1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([CH:5]1[CH2:10][C:9]([C:13]2[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][CH:14]=2)([C:11]#[N:12])[CH2:8][CH2:7][C:6]1=[O:20])(OC)=O.S(=O)(=O)(O)O>C(O)(=O)C>[Cl:19][C:16]1[CH:15]=[CH:14][C:13]([C:9]2([C:11]#[N:12])[CH2:8][CH2:7][C:6](=[O:20])[CH2:5][CH2:10]2)=[CH:18][CH:17]=1"]}
{"input": "CCN=C=NCCCN(C)C.COC(=O)C1=CC=C(N(C)CC2(O)CCN(CCC3=CC=CC(C#N)=C3)CC2)C=C1.CS(=O)(=O)C1=CC=C(CC(=O)O)C=C1.Cl.ClCCl.O", "output": "COC(=O)C1=CC=C(N(C)CC2(O)CCN(C(=O)CC3=CC=C(S(C)(=O)=O)C=C3)CC2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["Cl.C(N=C=NCCCN(C)C)C.ClCCl.C(C1C=C(CC[N:26]2[CH2:31][CH2:30][C:29]([CH2:33][N:34]([CH3:45])[C:35]3[CH:44]=[CH:43][C:38]([C:39]([O:41][CH3:42])=[O:40])=[CH:37][CH:36]=3)([OH:32])[CH2:28][CH2:27]2)C=CC=1)#N.[CH3:46][S:47]([C:50]1[CH:55]=[CH:54][C:53]([CH2:56][C:57]([OH:59])=O)=[CH:52][CH:51]=1)(=[O:49])=[O:48]>O>[OH:32][C:29]1([CH2:33][N:34]([CH3:45])[C:35]2[CH:44]=[CH:43][C:38]([C:39]([O:41][CH3:42])=[O:40])=[CH:37][CH:36]=2)[CH2:30][CH2:31][N:26]([C:57](=[O:59])[CH2:56][C:53]2[CH:52]=[CH:51][C:50]([S:47]([CH3:46])(=[O:48])=[O:49])=[CH:55][CH:54]=2)[CH2:27][CH2:28]1"]}
{"input": "CCN(CC)CC.COC(=O)[C@@H](N)C(C)C.Cl.O=CC1=CC=CC(Br)=N1.O=S(=O)([O-])[O-].[Mg+2]", "output": "COC(=O)[C@@H](/N=C/C1=CC=CC(Br)=N1)C(C)C", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["S([O-])([O-])(=O)=O.[Mg+2].[Br:7][C:8]1[N:13]=[C:12]([CH:14]=O)[CH:11]=[CH:10][CH:9]=1.C(N(CC)CC)C.Cl.[CH3:24][O:25][C:26](=[O:32])[C@H:27]([CH:29]([CH3:31])[CH3:30])[NH2:28]>>[CH3:24][O:25][C:26](=[O:32])[C@@H:27](/[N:28]=[CH:14]/[C:12]1[CH:11]=[CH:10][CH:9]=[C:8]([Br:7])[N:13]=1)[CH:29]([CH3:31])[CH3:30]"]}
{"input": "CC(=O)O.CC(C)O.N#CC1=CC=NC=C1.[H-].[Na+]", "output": "CC(C)OC(=N)C1=CC=NC=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH:8]=[CH:7][N:6]=[CH:5][CH:4]=1)#[N:2].[H-].[Na+].C(O)(=O)C.[CH:15]([OH:18])([CH3:17])[CH3:16]>>[N:6]1[CH:7]=[CH:8][C:3]([C:1](=[NH:2])[O:18][CH:15]([CH3:17])[CH3:16])=[CH:4][CH:5]=1"]}
{"input": "CCCCC1=CC=C(C#CC2=CC=C(CN(CC3=CC=C(C(=O)OC)C=C3)C(=O)CCC3CCCC3)C=C2)C=C1.[Na+].[OH-]", "output": "CCCCC1=CC=C(C#CC2=CC=C(CN(CC3=CC=C(C(=O)O)C=C3)C(=O)CCC3CCCC3)C=C2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([C:5]1[CH:10]=[CH:9][C:8]([C:11]#[C:12][C:13]2[CH:40]=[CH:39][C:16]([CH2:17][N:18]([CH2:28][C:29]3[CH:38]=[CH:37][C:32]([C:33]([O:35]C)=[O:34])=[CH:31][CH:30]=3)[C:19](=[O:27])[CH2:20][CH2:21][CH:22]3[CH2:26][CH2:25][CH2:24][CH2:23]3)=[CH:15][CH:14]=2)=[CH:7][CH:6]=1)[CH2:2][CH2:3][CH3:4].[OH-].[Na+]>>[CH2:1]([C:5]1[CH:6]=[CH:7][C:8]([C:11]#[C:12][C:13]2[CH:40]=[CH:39][C:16]([CH2:17][N:18]([CH2:28][C:29]3[CH:38]=[CH:37][C:32]([C:33]([OH:35])=[O:34])=[CH:31][CH:30]=3)[C:19](=[O:27])[CH2:20][CH2:21][CH:22]3[CH2:26][CH2:25][CH2:24][CH2:23]3)=[CH:15][CH:14]=2)=[CH:9][CH:10]=1)[CH2:2][CH2:3][CH3:4]"]}
{"input": "CC#N.CCCN(CC)S(=O)(=O)NC(=S)N1CC(C2=CC=CC=C2)C(C2=CC=C(Cl)C=C2)=N1.CN.Cl[Hg]Cl", "output": "CCCN(CC)S(=O)(=O)N=C(NC)N1CC(C2=CC=CC=C2)C(C2=CC=C(Cl)C=C2)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:12]([C:13]3[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=3)[CH2:11][N:10]([C:19](=S)[NH:20][S:21]([N:24]([CH2:28][CH3:29])[CH2:25][CH2:26][CH3:27])(=[O:23])=[O:22])[N:9]=2)=[CH:4][CH:3]=1.[CH3:31][NH2:32]>C(#N)C.Cl[Hg]Cl>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:12]([C:13]3[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=3)[CH2:11][N:10]([C:19]([NH:32][CH3:31])=[N:20][S:21]([N:24]([CH2:28][CH3:29])[CH2:25][CH2:26][CH3:27])(=[O:23])=[O:22])[N:9]=2)=[CH:4][CH:3]=1"]}
{"input": "C1CCOC1.COC(=O)C1=CC=C2C=CNC2=C1.CS(=O)(=O)Cl.C[Si](C)(C)[N-][Si](C)(C)C.O.[Na+]", "output": "COC(=O)C1=CC=C2C=CN(S(C)(=O)=O)C2=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C[Si]([N-][Si](C)(C)C)(C)C.[Na+].[C:11]([C:15]1[CH:23]=[C:22]2[C:18]([CH:19]=[CH:20][NH:21]2)=[CH:17][CH:16]=1)([O:13][CH3:14])=[O:12].[CH3:24][S:25](Cl)(=[O:27])=[O:26].O>C1COCC1>[CH3:24][S:25]([N:21]1[C:22]2[C:18](=[CH:17][CH:16]=[C:15]([C:11]([O:13][CH3:14])=[O:12])[CH:23]=2)[CH:19]=[CH:20]1)(=[O:27])=[O:26]"]}
{"input": "CC(=O)OC1=CC=CC=C1C(=O)NC1=NC(S(C)(=O)=O)=CS1.Cl", "output": "CS(=O)(=O)C1=CSC(NC(=O)C2=CC=CC=C2O)=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:4][C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[C:11](=[O:22])[NH:12][C:13]1[S:14][CH:15]=[C:16]([S:18]([CH3:21])(=[O:20])=[O:19])[N:17]=1)(=O)C>Cl>[OH:4][C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[C:11]([NH:12][C:13]1[S:14][CH:15]=[C:16]([S:18]([CH3:21])(=[O:20])=[O:19])[N:17]=1)=[O:22]"]}
{"input": "CC(C)OC1=CC=C(CC(=O)ON=C(N)C2=C(Cl)C=CC=C2Cl)C=C1.CN(C)C=O", "output": "CC(C)OC1=CC=C(CC2=NC(C3=C(Cl)C=CC=C3Cl)=NO2)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([O:4][C:5]1[CH:10]=[CH:9][C:8]([CH2:11][C:12]([O:14][N:15]=[C:16]([NH2:25])[C:17]2[C:22]([Cl:23])=[CH:21][CH:20]=[CH:19][C:18]=2[Cl:24])=O)=[CH:7][CH:6]=1)([CH3:3])[CH3:2]>CN(C=O)C>[Cl:24][C:18]1[CH:19]=[CH:20][CH:21]=[C:22]([Cl:23])[C:17]=1[C:16]1[N:25]=[C:12]([CH2:11][C:8]2[CH:9]=[CH:10][C:5]([O:4][CH:1]([CH3:3])[CH3:2])=[CH:6][CH:7]=2)[O:14][N:15]=1"]}
{"input": "COC1=CC(C(=O)CN=[N+]=[N-])=CC(OC)=C1OC.NC1CCCCC1.[BH3-]C#N.[Na+]", "output": "COC1=CC(C(CN=[N+]=[N-])NC2CCCCC2)=CC(OC)=C1OC", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[N:1]([CH2:4][C:5]([C:7]1[CH:12]=[C:11]([O:13][CH3:14])[C:10]([O:15][CH3:16])=[C:9]([O:17][CH3:18])[CH:8]=1)=O)=[N+:2]=[N-:3].[CH:19]1([NH2:25])[CH2:24][CH2:23][CH2:22][CH2:21][CH2:20]1.[BH3-]C#N.[Na+]>>[N:1]([CH2:4][CH:5]([C:7]1[CH:12]=[C:11]([O:13][CH3:14])[C:10]([O:15][CH3:16])=[C:9]([O:17][CH3:18])[CH:8]=1)[NH:25][CH:19]1[CH2:24][CH2:23][CH2:22][CH2:21][CH2:20]1)=[N+:2]=[N-:3]"]}
{"input": "CC(C)(C)OC(=O)CCC1CC(O)C(=O)N1.CN(C)C=O.O=C(O)C(F)(F)F", "output": "O=C(O)CCC1CC(O)C(=O)N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["C([O:5][C:6](=[O:16])[CH2:7][CH2:8][CH:9]1[CH2:13][CH:12]([OH:14])[C:11](=[O:15])[NH:10]1)(C)(C)C.FC(F)(F)C(O)=O>CN(C)C=O>[OH:14][CH:12]1[C:11](=[O:15])[NH:10][CH:9]([CH2:8][CH2:7][C:6]([OH:16])=[O:5])[CH2:13]1"]}
{"input": "CC(C)(C)OC(=O)N1CC2CCC(C1)N2C1=CC=C(C#N)C=N1.CCO.Cl.NO.O.O=C([O-])[O-].[Na+]", "output": "CC(C)(C)OC(=O)N1CC2CCC(C1)N2C1=CC=C(C(=N)NO)C=N1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[CH:4]=[CH:5][C:6]([N:9]2[CH:14]3[CH2:15][CH2:16][CH:10]2[CH2:11][N:12]([C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])[CH2:13]3)=[N:7][CH:8]=1)#[N:2].Cl.[NH2:25][OH:26].C(=O)([O-])[O-].[Na+].[Na+]>C(O)C.O>[OH:26][NH:25][C:1]([C:3]1[CH:4]=[CH:5][C:6]([N:9]2[CH:10]3[CH2:16][CH2:15][CH:14]2[CH2:13][N:12]([C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])[CH2:11]3)=[N:7][CH:8]=1)=[NH:2]"]}
{"input": "COC(=O)C1CNC1.Cl.O=CC1=CC=C(C2=NC3=CC=C(C4(C5CC(F)(F)C5)CC4)N=C3S2)C(F)=C1", "output": "COC(=O)C1CN(CC2=CC=C(C3=NC4=CC=C(C5(C6CC(F)(F)C6)CC5)N=C4S3)C(F)=C2)C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1([F:27])[CH2:5][CH:4]([C:6]2([C:9]3[N:14]=[C:13]4[S:15][C:16]([C:18]5[CH:25]=[CH:24][C:21]([CH:22]=O)=[CH:20][C:19]=5[F:26])=[N:17][C:12]4=[CH:11][CH:10]=3)[CH2:8][CH2:7]2)[CH2:3]1.Cl.[NH:29]1[CH2:32][CH:31]([C:33]([O:35][CH3:36])=[O:34])[CH2:30]1>>[F:27][C:2]1([F:1])[CH2:3][CH:4]([C:6]2([C:9]3[N:14]=[C:13]4[S:15][C:16]([C:18]5[CH:25]=[CH:24][C:21]([CH2:22][N:29]6[CH2:32][CH:31]([C:33]([O:35][CH3:36])=[O:34])[CH2:30]6)=[CH:20][C:19]=5[F:26])=[N:17][C:12]4=[CH:11][CH:10]=3)[CH2:7][CH2:8]2)[CH2:5]1"]}
{"input": "BrBr.CC(=O)O.CCC(=O)C1=CC=C(C(F)(F)F)C=C1", "output": "CC(Br)C(=O)C1=CC=C(C(F)(F)F)C=C1", "task": "forward_synthesis", "split": "dev", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:14])([F:13])[C:3]1[CH:8]=[CH:7][C:6]([C:9](=[O:12])[CH2:10][CH3:11])=[CH:5][CH:4]=1.[Br:15]Br>C(O)(=O)C>[Br:15][CH:10]([CH3:11])[C:9]([C:6]1[CH:5]=[CH:4][C:3]([C:2]([F:13])([F:14])[F:1])=[CH:8][CH:7]=1)=[O:12]"]}