diff --git "a/forward_synthesis.jsonl" "b/forward_synthesis.jsonl"
new file mode 100644--- /dev/null
+++ "b/forward_synthesis.jsonl"
@@ -0,0 +1,4062 @@
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+{"input": "CN(C)C=CC(=O)C1=CC=CO1.CS(C)=O.Cl.N#CCC(N)=O.O.O=C([O-])[O-].[K+]", "output": "N#CC1=CC=C(C2=CC=CO2)NC1=O", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CN(C)[CH:3]=[CH:4][C:5]([C:7]1[O:8][CH:9]=[CH:10][CH:11]=1)=O.[C:13]([CH2:15][C:16]([NH2:18])=[O:17])#[N:14].C(=O)([O-])[O-].[K+].[K+].Cl>CS(C)=O.O>[O:8]1[CH:9]=[CH:10][CH:11]=[C:7]1[C:5]1[NH:18][C:16](=[O:17])[C:15]([C:13]#[N:14])=[CH:3][CH:4]=1"]}
+{"input": "CCN(CC)CC.CS(=O)(=O)Cl.ClCCl.OCC1=COC(Cl)=N1.[Cl-].[NH4+]", "output": "CS(=O)(=O)OCC1=COC(Cl)=N1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[O:3][CH:4]=[C:5]([CH2:7][OH:8])[N:6]=1.[CH3:9][S:10](Cl)(=[O:12])=[O:11].C(N(CC)CC)C.[Cl-].[NH4+]>ClCCl>[CH3:9][S:10]([O:8][CH2:7][C:5]1[N:6]=[C:2]([Cl:1])[O:3][CH:4]=1)(=[O:12])=[O:11]"]}
+{"input": "C1=CC=NC=C1.CN(C)C1=CC=CC(C(=O)Cl)=C1.NC1=NNC2=CC=C([N+](=O)[O-])C=C12", "output": "CN(C)C1=CC=CC(C(=O)NC2=NNC3=CC=C([N+](=O)[O-])C=C23)=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:5]=[C:6]2[C:10](=[CH:11][CH:12]=1)[NH:9][N:8]=[C:7]2[NH2:13])([O-:3])=[O:2].N1C=CC=CC=1.[CH3:20][N:21]([CH3:31])[C:22]1[CH:23]=[C:24]([CH:28]=[CH:29][CH:30]=1)[C:25](Cl)=[O:26]>>[CH3:20][N:21]([CH3:31])[C:22]1[CH:23]=[C:24]([CH:28]=[CH:29][CH:30]=1)[C:25]([NH:13][C:7]1[C:6]2[C:10](=[CH:11][CH:12]=[C:4]([N+:1]([O-:3])=[O:2])[CH:5]=2)[NH:9][N:8]=1)=[O:26]"]}
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+{"input": "COC1=CC(C(=O)O)=CC=C1C1=CC=CC=N1.C[Si](C)(C)OP(=O)=O.NC1=CN=CC=C1O", "output": "COC1=CC(C2=NC3=CN=CC=C3O2)=CC=C1C1=CC=CC=N1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C[Si](OP(=O)=O)(C)C.[NH2:9][C:10]1[CH:11]=[N:12][CH:13]=[CH:14][C:15]=1[OH:16].[CH3:17][O:18][C:19]1[CH:20]=[C:21]([CH:25]=[CH:26][C:27]=1[C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][N:29]=1)[C:22](O)=O>>[CH3:17][O:18][C:19]1[CH:20]=[C:21]([C:22]2[O:16][C:15]3[CH:14]=[CH:13][N:12]=[CH:11][C:10]=3[N:9]=2)[CH:25]=[CH:26][C:27]=1[C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][N:29]=1"]}
+{"input": "C1COCCO1.C[C@H](O)CN.O=S(=O)(NC1=CC=CC(C2=C(C3=CC=NC(Cl)=N3)SC(C3CCOCC3)=N2)=C1F)C1=COC=C1", "output": "C[C@H](O)CNC1=NC=CC(C2=C(C3=CC=CC(NS(=O)(=O)C4=COC=C4)=C3F)N=C(C3CCOCC3)S2)=N1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]=[C:6]([C:8]2[S:12][C:11]([CH:13]3[CH2:18][CH2:17][O:16][CH2:15][CH2:14]3)=[N:10][C:9]=2[C:19]2[C:20]([F:34])=[C:21]([NH:25][S:26]([C:29]3[CH:33]=[CH:32][O:31][CH:30]=3)(=[O:28])=[O:27])[CH:22]=[CH:23][CH:24]=2)[CH:5]=[CH:4][N:3]=1.[NH2:35][CH2:36][C@@H:37]([OH:39])[CH3:38]>O1CCOCC1>[F:34][C:20]1[C:19]([C:9]2[N:10]=[C:11]([CH:13]3[CH2:18][CH2:17][O:16][CH2:15][CH2:14]3)[S:12][C:8]=2[C:6]2[CH:5]=[CH:4][N:3]=[C:2]([NH:35][CH2:36][C@@H:37]([OH:39])[CH3:38])[N:7]=2)=[CH:24][CH:23]=[CH:22][C:21]=1[NH:25][S:26]([C:29]1[CH:33]=[CH:32][O:31][CH:30]=1)(=[O:28])=[O:27]"]}
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+{"input": "CC(=O)[O-].CC1=CC(C2=CC=CC=C2)=CC(C)=C1[Pb+3].CC1=CC=CC=C1.CN(C)C1=CC=NC=C1.Cl.ClC(Cl)Cl.O=C1CC(=O)CC2(CCOCC2)C1", "output": "CC1=CC(C2=CC=CC=C2)=CC(C)=C1C1C(=O)CC2(CCOCC2)CC1=O", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]1[C:6]2([CH2:11][C:10](=[O:12])[CH2:9][C:8](=[O:13])[CH2:7]2)[CH2:5][CH2:4][O:3][CH2:2]1.C1(C)C=CC=CC=1.C([O-])(=O)C.C([O-])(=O)C.C([O-])(=O)C.[CH3:33][C:34]1[C:39]([Pb+3])=[C:38]([CH3:41])[CH:37]=[C:36]([C:42]2[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=2)[CH:35]=1.Cl>CN(C)C1C=CN=CC=1.C(Cl)(Cl)Cl>[CH3:33][C:34]1[CH:35]=[C:36]([C:42]2[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=2)[CH:37]=[C:38]([CH3:41])[C:39]=1[CH:9]1[C:10](=[O:12])[CH2:11][C:6]2([CH2:5][CH2:4][O:3][CH2:2][CH2:1]2)[CH2:7][C:8]1=[O:13]"]}
+{"input": "CC(=O)O.CO.Cl.O=C1NC2=CC(C3=CC=CO3)=CC=C2C2=C1CCC2.[MgH2]", "output": "O=C1NC2=CC(C3=CC=CO3)=CC=C2C2CCCC12", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6]1[CH:7]=[CH:8][C:9]2[C:10]3[CH2:19][CH2:18][CH2:17][C:11]=3[C:12](=[O:16])[NH:13][C:14]=2[CH:15]=1.[Mg].C(O)(=O)C.Cl>CO>[O:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6]1[CH:7]=[CH:8][C:9]2[CH:10]3[CH2:19][CH2:18][CH2:17][CH:11]3[C:12](=[O:16])[NH:13][C:14]=2[CH:15]=1"]}
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+{"input": "CCO.CCOC1=CC(OC)=CC=C1C#N.Cl", "output": "CCOC(=N)C1=CC=C(OC)C=C1OCC", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[ClH:1].[CH2:2]([O:4][C:5]1[CH:12]=[C:11]([O:13][CH3:14])[CH:10]=[CH:9][C:6]=1[C:7]#[N:8])[CH3:3].[CH2:15]([OH:17])[CH3:16]>>[ClH:1].[CH2:2]([O:4][C:5]1[CH:12]=[C:11]([O:13][CH3:14])[CH:10]=[CH:9][C:6]=1[C:7](=[NH:8])[O:17][CH2:15][CH3:16])[CH3:3]"]}
+{"input": "C1CCOC1.COC1=CC(C)=C(C(=O)C2=C(Cl)C=CC(Cl)=C2C)C(OC)=C1OC.O=C([O-])O.[Al+3].[H-].[Li+].[Na+]", "output": "COC1=CC(C)=C(C(O)C2=C(Cl)C=CC(Cl)=C2C)C(OC)=C1OC", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[H-].[H-].[H-].[H-].[Li+].[Al+3].[Cl:7][C:8]1[CH:28]=[CH:27][C:26]([Cl:29])=[C:25]([CH3:30])[C:9]=1[C:10]([C:12]1[C:17]([CH3:18])=[CH:16][C:15]([O:19][CH3:20])=[C:14]([O:21][CH3:22])[C:13]=1[O:23][CH3:24])=[O:11].C([O-])(O)=O.[Na+]>O1CCCC1>[Cl:7][C:8]1[CH:28]=[CH:27][C:26]([Cl:29])=[C:25]([CH3:30])[C:9]=1[CH:10]([OH:11])[C:12]1[C:17]([CH3:18])=[CH:16][C:15]([O:19][CH3:20])=[C:14]([O:21][CH3:22])[C:13]=1[O:23][CH3:24]"]}
+{"input": "ClCCCN1CCNCC1.ClCCN1CCOCC1.O=C1NC2=NC=NN2C2=C1C=NC1=C2C=NN1", "output": "O=C1C2=CN=C3NN=CC3=C2N2N=CN=C2N1CCCN1CCNCC1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[N:1]1([CH2:7][CH2:8][CH2:9]Cl)[CH2:6][CH2:5][NH:4][CH2:3][CH2:2]1.ClCCN1CCOCC1.[N:20]1[N:24]2[C:25]3[C:33]4[CH:34]=[N:35][NH:36][C:32]=4[N:31]=[CH:30][C:26]=3[C:27](=[O:29])[NH:28][C:23]2=[N:22][CH:21]=1>>[N:1]1([CH2:7][CH2:8][CH2:9][N:28]2[C:27](=[O:29])[C:26]3[CH:30]=[N:31][C:32]4[NH:36][N:35]=[CH:34][C:33]=4[C:25]=3[N:24]3[N:20]=[CH:21][N:22]=[C:23]23)[CH2:6][CH2:5][NH:4][CH2:3][CH2:2]1"]}
+{"input": "CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C(Br)C=C2)C=C1.CCCCC[Si]1(C2=CC=CC=C2)CCC(=O)CC1.FC(F)C(F)(F)CBr", "output": "CCCCC[Si@H]1CC[C@H](C2=CC=C(C3=CC=C(OCC(F)(F)C(F)F)C=C3)C=C2)CC1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:13]=[CH:12][C:11]([O:14][Si](C(C)(C)C)(C)C)=[CH:10][CH:9]=2)=[CH:4][CH:3]=1.C([Si:27]1([C:34]2[CH:39]=[CH:38][CH:37]=[CH:36]C=2)[CH2:32][CH2:31][C:30](=O)[CH2:29][CH2:28]1)CCCC.Br[CH2:41][C:42]([F:47])([F:46])[CH:43]([F:45])[F:44]>>[CH2:34]([Si@H:27]1[CH2:28][CH2:29][C@H:30]([C:2]2[CH:3]=[CH:4][C:5]([C:8]3[CH:9]=[CH:10][C:11]([O:14][CH2:41][C:42]([F:47])([F:46])[CH:43]([F:45])[F:44])=[CH:12][CH:13]=3)=[CH:6][CH:7]=2)[CH2:31][CH2:32]1)[CH2:39][CH2:38][CH2:37][CH3:36]"]}
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+{"input": "FC1=CC=C(I)C=C1.O=C1C=C(N2CCOCC2)N=C2N[C@H](C(F)(F)F)CCN21", "output": "O=C1C=C(N2CCOCC2)N=C2N(C3=CC=C(F)C=C3)[C@H](C(F)(F)F)CCN21", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[N:1]1([C:7]2[N:8]=[C:9]3[NH:17][C@H:16]([C:18]([F:21])([F:20])[F:19])[CH2:15][CH2:14][N:10]3[C:11](=[O:13])[CH:12]=2)[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.[F:22][C:23]1[CH:28]=[CH:27][C:26](I)=[CH:25][CH:24]=1>>[F:22][C:23]1[CH:28]=[CH:27][C:26]([N:17]2[C:9]3=[N:8][C:7]([N:1]4[CH2:6][CH2:5][O:4][CH2:3][CH2:2]4)=[CH:12][C:11](=[O:13])[N:10]3[CH2:14][CH2:15][C@H:16]2[C:18]([F:20])([F:21])[F:19])=[CH:25][CH:24]=1"]}
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+{"input": "C(=NC1CCCCC1)=NC1CCCCC1.C1COCCO1.CCOC(=O)CCCN(CC(=O)OC(C)(C)C)C(=O)[C@H]1CCCCN1C(=O)OCC1=CC=CC=C1.CN(C)C1=CC=CC=N1.ClCCl.O.OCC1=CC=CC=C1.[Li+].[OH-]", "output": "CC(C)(C)OC(=O)CN(CCCC(=O)OCC1=CC=CC=C1)C(=O)[C@H]1CCCCN1C(=O)OCC1=CC=CC=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[N:1]1([C:26]([O:28][CH2:29][C:30]2[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=2)=[O:27])[CH2:25][CH2:24][CH2:23][CH2:22][C@@H:2]1[C:3]([N:5]([CH2:14][CH2:15][CH2:16][C:17]([O:19][CH2:20][CH3:21])=[O:18])[CH2:6][C:7]([O:9][C:10]([CH3:13])([CH3:12])[CH3:11])=[O:8])=[O:4].[Li+].[OH-].C(O)[C:39]1[CH:44]=[CH:43]C=[CH:41][CH:40]=1.CN(C1C=CC=CN=1)C.C1(N=C=NC2CCCCC2)CCCCC1>O1CCOCC1.O.ClCCl>[N:1]1([C:26]([O:28][CH2:29][C:30]2[CH:31]=[CH:32][CH:33]=[CH:34][CH:35]=2)=[O:27])[CH2:25][CH2:24][CH2:23][CH2:22][C@@H:2]1[C:3]([N:5]([CH2:14][CH2:15][CH2:16][C:17]([O:19][CH2:20][C:21]1[CH:43]=[CH:44][CH:39]=[CH:40][CH:41]=1)=[O:18])[CH2:6][C:7]([O:9][C:10]([CH3:11])([CH3:12])[CH3:13])=[O:8])=[O:4]"]}
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+{"input": "CCOC(=O)CP(=O)(OCC)OCC.COCCOC.O.O=CC1=CC=C(C(F)(F)F)C=C1.[H-].[H][H].[Na+]", "output": "CCOC(=O)CCC1=CC=C(C(F)(F)F)C=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[H-].[Na+].C(OP([CH2:11][C:12]([O:14][CH2:15][CH3:16])=[O:13])(OCC)=O)C.[H][H].[F:19][C:20]([F:30])([F:29])[C:21]1[CH:28]=[CH:27][C:24]([CH:25]=O)=[CH:23][CH:22]=1>C(COC)OC.O>[CH2:15]([O:14][C:12](=[O:13])[CH2:11][CH2:25][C:24]1[CH:23]=[CH:22][C:21]([C:20]([F:19])([F:29])[F:30])=[CH:28][CH:27]=1)[CH3:16]"]}
+{"input": "C1CCOC1.CO.COC(=O)C1=CC=C([N+](=O)[O-])C(NCCN2CCCC2)=C1.[Ni]", "output": "COC(=O)C1=CC=C(N)C(NCCN2CCCC2)=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:21])[C:4]1[CH:9]=[CH:8][C:7]([N+:10]([O-])=O)=[C:6]([NH:13][CH2:14][CH2:15][N:16]2[CH2:20][CH2:19][CH2:18][CH2:17]2)[CH:5]=1>CO.C1COCC1.[Ni]>[CH3:1][O:2][C:3](=[O:21])[C:4]1[CH:9]=[CH:8][C:7]([NH2:10])=[C:6]([NH:13][CH2:14][CH2:15][N:16]2[CH2:20][CH2:19][CH2:18][CH2:17]2)[CH:5]=1"]}
+{"input": "CCO[C@H](C)COCC1=CC=C([C@H]2C[C@H](CC(C)(C)C(=O)O)N(S(=O)(=O)C3=CC=C(C)C=C3)C[C@@H]2OCC2=CC=C3OCCN(CCCOC)C3=C2)C=C1.CN", "output": "CCO[C@H](C)COCC1=CC=C([C@H]2C[C@H](CC(C)(C)C(=O)NC)NC[C@@H]2OCC2=CC=C3OCCN(CCCOC)C3=C2)C=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C@H:4]([CH3:54])[CH2:5][O:6][CH2:7][C:8]1[CH:13]=[CH:12][C:11]([C@@H:14]2[C@@H:19]([O:20][CH2:21][C:22]3[CH:23]=[CH:24][C:25]4[O:30][CH2:29][CH2:28][N:27]([CH2:31][CH2:32][CH2:33][O:34][CH3:35])[C:26]=4[CH:36]=3)[CH2:18][N:17](S(C3C=CC(C)=CC=3)(=O)=O)[C@@H:16]([CH2:47][C:48]([CH3:53])([CH3:52])[C:49]([OH:51])=O)[CH2:15]2)=[CH:10][CH:9]=1)[CH3:2].[CH3:55][NH2:56]>>[CH2:1]([O:3][C@H:4]([CH3:54])[CH2:5][O:6][CH2:7][C:8]1[CH:9]=[CH:10][C:11]([C@@H:14]2[C@@H:19]([O:20][CH2:21][C:22]3[CH:23]=[CH:24][C:25]4[O:30][CH2:29][CH2:28][N:27]([CH2:31][CH2:32][CH2:33][O:34][CH3:35])[C:26]=4[CH:36]=3)[CH2:18][NH:17][C@@H:16]([CH2:47][C:48]([CH3:53])([CH3:52])[C:49]([NH:56][CH3:55])=[O:51])[CH2:15]2)=[CH:12][CH:13]=1)[CH3:2]"]}
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+{"input": "COC1=CC(C(N)C#N)=C(Cl)C=C1Cl.N.O.O=S(=O)(O)O", "output": "COC1=CC(C(N)C(N)=O)=C(Cl)C=C1Cl", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["S(=O)(=O)(O)O.[NH2:6][CH:7]([C:10]1[CH:15]=[C:14]([O:16][CH3:17])[C:13]([Cl:18])=[CH:12][C:11]=1[Cl:19])[C:8]#[N:9].[OH2:20].N>O>[NH2:6][CH:7]([C:10]1[CH:15]=[C:14]([O:16][CH3:17])[C:13]([Cl:18])=[CH:12][C:11]=1[Cl:19])[C:8]([NH2:9])=[O:20]"]}
+{"input": "BrBr.CC(=O)O.CN1N=C(C2=C(Cl)C=CC=C2Cl)N=C1C1=CC=CS1.O=C([O-])O.[Na+]", "output": "CN1N=C(C2=C(Cl)C=CC=C2Cl)N=C1C1=CC=C(Br)S1", "task": "forward_synthesis", "split": "test", "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[N:13]=[C:12]([C:14]2[S:15][CH:16]=[CH:17][CH:18]=2)[N:11]([CH3:19])[N:10]=1.[Br:20]Br.C(=O)(O)[O-].[Na+]>C(O)(=O)C>[Cl:8][C:4]1[CH:5]=[CH:6][CH:7]=[C:2]([Cl:1])[C:3]=1[C:9]1[N:13]=[C:12]([C:14]2[S:15][C:16]([Br:20])=[CH:17][CH:18]=2)[N:11]([CH3:19])[N:10]=1"]}
+{"input": "BrBr.C1COCCO1.CC(=O)C1=CC=CC(F)=C1", "output": "O=C(CBr)C1=CC=CC(F)=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([C:8](=[O:10])[CH3:9])[CH:5]=[CH:6][CH:7]=1.[Br:11]Br>O1CCOCC1>[Br:11][CH2:9][C:8]([C:4]1[CH:5]=[CH:6][CH:7]=[C:2]([F:1])[CH:3]=1)=[O:10]"]}
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+{"input": "Br.CCI.CN(C)C=O.OC1=CC=C(C2=C(C3=CC=NC=C3)N3CCCC3=N2)C=C1.[H-].[Na+]", "output": "CCOC1=CC=C(C2=C(C3=CC=NC=C3)N3CCCC3=N2)C=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br.Br.[OH:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[N:11]=[C:12]3[CH2:23][CH2:22][CH2:21][N:13]3[C:14]=2[C:15]2[CH:20]=[CH:19][N:18]=[CH:17][CH:16]=2)=[CH:6][CH:5]=1.[H-].[Na+].[CH2:26](I)[CH3:27]>CN(C)C=O>[CH2:26]([O:3][C:4]1[CH:5]=[CH:6][C:7]([C:10]2[N:11]=[C:12]3[CH2:23][CH2:22][CH2:21][N:13]3[C:14]=2[C:15]2[CH:20]=[CH:19][N:18]=[CH:17][CH:16]=2)=[CH:8][CH:9]=1)[CH3:27]"]}
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+{"input": "C1=CC2=C(C=N1)NCCO2.CCN(CC)CC.COC1=C(Br)C=C(C(=O)Cl)C=C1Br.Cl.ClCCl", "output": "COC1=C(Br)C=C(C(=O)N2CCOC3=CC=NC=C32)C=C1Br", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[CH2:6][CH2:5][NH:4][C:3]2[CH:7]=[N:8][CH:9]=[CH:10][C:2]1=2.[Br:11][C:12]1[CH:13]=[C:14]([CH:18]=[C:19]([Br:23])[C:20]=1[O:21][CH3:22])[C:15](Cl)=[O:16].C(N(CC)CC)C.Cl>ClCCl>[Br:11][C:12]1[CH:13]=[C:14]([C:15]([N:4]2[CH2:5][CH2:6][O:1][C:2]3[CH:10]=[CH:9][N:8]=[CH:7][C:3]2=3)=[O:16])[CH:18]=[C:19]([Br:23])[C:20]=1[O:21][CH3:22]"]}
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+{"input": "CC1=C(CCN2CCNCC2)C=CC2=C1COC2=O.Cl.O=C1OCC2=C1C=CC(Br)=C2C(F)(F)F", "output": "O=C1OCC2=C1C=CC(CCN1CCNCC1)=C2C(F)(F)F", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[ClH:1].CC1C2COC(=O)C=2C=CC=1[CH2:13][CH2:14][N:15]1[CH2:20][CH2:19][NH:18][CH2:17][CH2:16]1.Br[C:22]1[CH:31]=[CH:30][C:25]2[C:26](=[O:29])[O:27][CH2:28][C:24]=2[C:23]=1[C:32]([F:35])([F:34])[F:33]>>[ClH:1].[N:15]1([CH2:14][CH2:13][C:22]2[CH:31]=[CH:30][C:25]3[C:26](=[O:29])[O:27][CH2:28][C:24]=3[C:23]=2[C:32]([F:35])([F:34])[F:33])[CH2:20][CH2:19][NH:18][CH2:17][CH2:16]1"]}
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+{"input": "CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CN1CCNCC1.CO.ClCCl.O=CC1=CC=CC(C(=O)O)=N1.[Na+]", "output": "CN1CCN(CC2=CC=CC(C(=O)O)=N2)CC1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([C:3]1[N:8]=[C:7]([C:9]([OH:11])=[O:10])[CH:6]=[CH:5][CH:4]=1)=O.[CH3:12][N:13]1[CH2:18][CH2:17][NH:16][CH2:15][CH2:14]1.C(O)(=O)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>ClCCl.CO>[CH3:12][N:13]1[CH2:18][CH2:17][N:16]([CH2:1][C:3]2[N:8]=[C:7]([C:9]([OH:11])=[O:10])[CH:6]=[CH:5][CH:4]=2)[CH2:15][CH2:14]1"]}
+{"input": "CCOC(=O)[C@H](CC(C)C)NC(=O)C1=CC=C(N2CCC(NC[C@H](O)C3=CC=C(O)C(NS(C)(=O)=O)=C3)CC2)C=C1.[Na+].[OH-]", "output": "CC(C)C[C@H](NC(=O)C1=CC=C(N2CCC(NC[C@H](O)C3=CC=C(O)C(NS(C)(=O)=O)=C3)CC2)C=C1)C(=O)O", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C([O:3][C:4](=[O:41])[C@@H:5]([NH:10][C:11](=[O:40])[C:12]1[CH:17]=[CH:16][C:15]([N:18]2[CH2:23][CH2:22][CH:21]([NH:24][CH2:25][C@H:26]([OH:39])[C:27]3[CH:32]=[CH:31][C:30]([OH:33])=[C:29]([NH:34][S:35]([CH3:38])(=[O:37])=[O:36])[CH:28]=3)[CH2:20][CH2:19]2)=[CH:14][CH:13]=1)[CH2:6][CH:7]([CH3:9])[CH3:8])C.[OH-].[Na+]>>[OH:39][C@H:26]([C:27]1[CH:32]=[CH:31][C:30]([OH:33])=[C:29]([NH:34][S:35]([CH3:38])(=[O:36])=[O:37])[CH:28]=1)[CH2:25][NH:24][CH:21]1[CH2:22][CH2:23][N:18]([C:15]2[CH:16]=[CH:17][C:12]([C:11]([NH:10][C@@H:5]([CH2:6][CH:7]([CH3:9])[CH3:8])[C:4]([OH:41])=[O:3])=[O:40])=[CH:13][CH:14]=2)[CH2:19][CH2:20]1"]}
+{"input": "CCO.CNC1=C(Cl)C(=O)N(C2CC(C)(C)CC(C)(C)C2)N=C1.[H][H].[Na+].[OH-].[Pd]", "output": "CNC1=CC(=O)N(C2CC(C)(C)CC(C)(C)C2)N=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:3](=[O:20])[N:4]([CH:10]2[CH2:15][C:14]([CH3:17])([CH3:16])[CH2:13][C:12]([CH3:19])([CH3:18])[CH2:11]2)[N:5]=[CH:6][C:7]=1[NH:8][CH3:9].[OH-].[Na+].[H][H]>C(O)C.[Pd]>[CH3:9][NH:8][C:7]1[CH:6]=[N:5][N:4]([CH:10]2[CH2:15][C:14]([CH3:16])([CH3:17])[CH2:13][C:12]([CH3:19])([CH3:18])[CH2:11]2)[C:3](=[O:20])[CH:2]=1"]}
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+{"input": "C=C(OCC)C1=CC2=C(C=C1C)OCCN1C=C(C3=NC(C)=NN3C(C)C)N=C21.CC(C)=O.CC1=CC=C(S(=O)(=O)O)C=C1", "output": "CC(=O)C1=CC2=C(C=C1C)OCCN1C=C(C3=NC(C)=NN3C(C)C)N=C21", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C([O:3][C:4]([C:6]1[CH:19]=[C:18]2[C:9]([O:10][CH2:11][CH2:12][N:13]3[C:17]2=[N:16][C:15]([C:20]2[N:24]([CH:25]([CH3:27])[CH3:26])[N:23]=[C:22]([CH3:28])[N:21]=2)=[CH:14]3)=[CH:8][C:7]=1[CH3:29])=[CH2:5])C.CC1C=CC(S(O)(=O)=O)=CC=1>CC(C)=O>[CH3:29][C:7]1[CH:8]=[C:9]2[C:18](=[CH:19][C:6]=1[C:4](=[O:3])[CH3:5])[C:17]1[N:13]([CH:14]=[C:15]([C:20]3[N:24]([CH:25]([CH3:26])[CH3:27])[N:23]=[C:22]([CH3:28])[N:21]=3)[N:16]=1)[CH2:12][CH2:11][O:10]2"]}
+{"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.NC[C@@H]1CCCN1", "output": "CC(C)(C)C1=NC(N2CCC[C@H]2CN)=C2N=NN(CC3=CC=CC=C3Cl)C2=N1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:5]1[N:6]=[C:7]([N:22]2[CH2:27][CH2:26]O[CH2:24][CH2:23]2)[C:8]2[N:13]=[N:12][N:11]([CH2:14][C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=3[Cl:21])[C:9]=2[N:10]=1)([CH3:4])([CH3:3])[CH3:2].C([C:32]1[N:33]=C(Cl)C2N=NN(CC3C=CC=CC=3Cl)C=2N=1)(C)(C)C.N1CCC[C@H]1CN>>[C:1]([C:5]1[N:6]=[C:7]([N:22]2[CH2:27][CH2:26][CH2:24][C@H:23]2[CH2:32][NH2:33])[C:8]2[N:13]=[N:12][N:11]([CH2:14][C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=3[Cl:21])[C:9]=2[N:10]=1)([CH3:4])([CH3:3])[CH3:2]"]}
+{"input": "C1=CC=C2SC3=CC=CC=C3NC2=C1.C=CC#N.C=CCCCC.O=S(=O)(O)O", "output": "C=CC(=O)NC(C)CCCC", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C(#N)C=C.CCCCC=C.[CH:11]1[C:24]2[NH:23][C:22]3C(=CC=[CH:20][CH:21]=3)S[C:15]=2[CH:14]=[CH:13][CH:12]=1.S(=O)(=O)(O)[OH:26]>>[CH3:15][CH:24]([NH:23][C:22](=[O:26])[CH:21]=[CH2:20])[CH2:11][CH2:12][CH2:13][CH3:14]"]}
+{"input": "C=CCBr.CC(C)=O.CC(O)C(=O)C1=CC=CC=C1.O=C([O-])[O-].[I-].[K+]", "output": "C=CCOC(C)C(=O)C1=CC=CC=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH:2]([CH3:11])[C:3]([C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=1)=[O:4].[CH2:12](Br)[CH:13]=[CH2:14].C(=O)([O-])[O-].[K+].[K+]>CC(C)=O.[I-].[K+]>[CH2:14]([O:1][CH:2]([CH3:11])[C:3]([C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=1)=[O:4])[CH:13]=[CH2:12]"]}
+{"input": "CC#N.CC[SiH](CC)CC.COC1=CC=C(C=O)C=N1.NC1=NC=C(C=O)C=N1.O=C(O)C(F)(F)F", "output": "COC1=CC=C(CNC2=NC=C(C=O)C=N2)C=N1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[N:7]=[CH:6][C:5]([CH:8]=[O:9])=[CH:4][N:3]=1.[CH3:10][O:11][C:12]1[N:17]=[CH:16][C:15]([CH:18]=O)=[CH:14][CH:13]=1.FC(F)(F)C(O)=O.C([SiH](CC)CC)C>C(#N)C>[CH3:10][O:11][C:12]1[N:17]=[CH:16][C:15]([CH2:18][NH:1][C:2]2[N:7]=[CH:6][C:5]([CH:8]=[O:9])=[CH:4][N:3]=2)=[CH:14][CH:13]=1"]}
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+{"input": "CC(=O)OCC(CCl)OC1CCCCO1.O.[Na+].[OH-]", "output": "C1CCC(OC2COC2)OC1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C([O:4][CH2:5][CH:6]([O:9][CH:10]1[CH2:15][CH2:14][CH2:13][CH2:12][O:11]1)[CH2:7]Cl)(=O)C.[OH-].[Na+]>O>[O:11]1[CH2:12][CH2:13][CH2:14][CH2:15][CH:10]1[O:9][CH:6]1[CH2:5][O:4][CH2:7]1"]}
+{"input": "CON(C)C(=O)C1=CC=C(COC[C@@H]2C[C@@H]2C2CCN(C(=O)OC(C)(C)C)CC2)C=C1F.ClC1=CN=C(Cl)N=C1.ClCCl.O.O=C(O)C(F)(F)F.O=C([O-])[O-].[Cs+]", "output": "CON(C)C(=O)C1=CC=C(COC[C@@H]2C[C@@H]2C2CCN(C3=NC=C(Cl)C=N3)CC2)C=C1F", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C(O)(C(F)(F)F)=O.[F:8][C:9]1[CH:10]=[C:11]([CH:31]=[CH:32][C:33]=1[C:34]([N:36]([O:38][CH3:39])[CH3:37])=[O:35])[CH2:12][O:13][CH2:14][C@@H:15]1[CH2:17][C@@H:16]1[CH:18]1[CH2:23][CH2:22][N:21]([C:24](OC(C)(C)C)=O)[CH2:20][CH2:19]1.C([O-])([O-])=O.[Cs+].[Cs+].ClC1[N:52]=[CH:51][C:50]([Cl:53])=[CH:49][N:48]=1>C(Cl)Cl.O>[Cl:53][C:50]1[CH:49]=[N:48][C:24]([N:21]2[CH2:20][CH2:19][CH:18]([C@H:16]3[CH2:17][C@H:15]3[CH2:14][O:13][CH2:12][C:11]3[CH:31]=[CH:32][C:33]([C:34]([N:36]([O:38][CH3:39])[CH3:37])=[O:35])=[C:9]([F:8])[CH:10]=3)[CH2:23][CH2:22]2)=[N:52][CH:51]=1"]}
+{"input": "C1CCOC1.CCCCNC1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1.CCN(CC)CC.CCOC(C)=O.O=C1CCC(=O)O1", "output": "CCCCN(C(=O)CCC(=O)O)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([NH:5][CH:6]1[CH2:11][C:10]([CH3:13])([CH3:12])[N:9]([O:14][CH:15]2[CH2:20][CH2:19][CH2:18][CH2:17][CH2:16]2)[C:8]([CH3:22])([CH3:21])[CH2:7]1)[CH2:2][CH2:3][CH3:4].C(N(CC)CC)C.[C:30]1(=[O:36])[O:35][C:33](=[O:34])[CH2:32][CH2:31]1>O1CCCC1.C(OCC)(=O)C>[CH2:1]([N:5]([CH:6]1[CH2:7][C:8]([CH3:21])([CH3:22])[N:9]([O:14][CH:15]2[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]2)[C:10]([CH3:13])([CH3:12])[CH2:11]1)[C:30](=[O:36])[CH2:31][CH2:32][C:33]([OH:35])=[O:34])[CH2:2][CH2:3][CH3:4]"]}
+{"input": "C1COCCO1.CC1=CC=C(N)C=C1C(=O)C1=CC=C(NC2=CC=C(F)C=C2F)C=C1Cl.O=C=NCCC1=CC=CC=C1", "output": "CC1=CC=C(NC(=O)NCCC2=CC=CC=C2)C=C1C(=O)C1=CC=C(NC2=CC=C(F)C=C2F)C=C1Cl", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:3]=[CH:4][C:5]([CH3:26])=[C:6]([C:8]([C:10]2[CH:15]=[CH:14][C:13]([NH:16][C:17]3[CH:22]=[CH:21][C:20]([F:23])=[CH:19][C:18]=3[F:24])=[CH:12][C:11]=2[Cl:25])=[O:9])[CH:7]=1.[C:27]1([CH2:33][CH2:34][N:35]=[C:36]=[O:37])[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1>O1CCOCC1>[Cl:25][C:11]1[CH:12]=[C:13]([NH:16][C:17]2[CH:22]=[CH:21][C:20]([F:23])=[CH:19][C:18]=2[F:24])[CH:14]=[CH:15][C:10]=1[C:8]([C:6]1[CH:7]=[C:2]([NH:1][C:36]([NH:35][CH2:34][CH2:33][C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=2)=[O:37])[CH:3]=[CH:4][C:5]=1[CH3:26])=[O:9]"]}
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+{"input": "CCCCOC(=O)C1=NC(Br)=C2C=CC(OC3=CC=C(OC)C=C3)=CC2=C1O.N#C[Cu]", "output": "CCCCOC(=O)C1=NC(C#N)=C2C=CC(OC3=CC=C(OC)C=C3)=CC2=C1O", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:5][C:6]([C:8]1[N:9]=[C:10](Br)[C:11]2[C:16]([C:17]=1[OH:18])=[CH:15][C:14]([O:19][C:20]1[CH:25]=[CH:24][C:23]([O:26][CH3:27])=[CH:22][CH:21]=1)=[CH:13][CH:12]=2)=[O:7])[CH2:2][CH2:3][CH3:4].[C:29]([Cu])#[N:30]>>[CH2:1]([O:5][C:6]([C:8]1[N:9]=[C:10]([C:29]#[N:30])[C:11]2[C:16]([C:17]=1[OH:18])=[CH:15][C:14]([O:19][C:20]1[CH:25]=[CH:24][C:23]([O:26][CH3:27])=[CH:22][CH:21]=1)=[CH:13][CH:12]=2)=[O:7])[CH2:2][CH2:3][CH3:4]"]}
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+{"input": "CCO.CNC1=NC(C2=CC(F)=C(C#N)C(OC)=C2)=CC(N2C[C@@H](C(=O)NCC3=CC=CC=C3)CC[C@H]2C)=N1.NN", "output": "CNC1=NC(C2=CC(OC)=C3C(N)=NNC3=C2)=CC(N2C[C@@H](C(=O)NCC3=CC=CC=C3)CC[C@H]2C)=N1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]([C:3]1[C:8]([O:9][CH3:10])=[CH:7][C:6]([C:11]2[N:16]=[C:15]([NH:17][CH3:18])[N:14]=[C:13]([N:19]3[C@H:24]([CH3:25])[CH2:23][CH2:22][C@H:21]([C:26]([NH:28][CH2:29][C:30]4[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=4)=[O:27])[CH2:20]3)[CH:12]=2)=[CH:5][C:4]=1F)#[N:2].[NH2:37][NH2:38]>C(O)C>[NH2:2][C:1]1[C:3]2[C:4](=[CH:5][C:6]([C:11]3[N:16]=[C:15]([NH:17][CH3:18])[N:14]=[C:13]([N:19]4[C@H:24]([CH3:25])[CH2:23][CH2:22][C@H:21]([C:26]([NH:28][CH2:29][C:30]5[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=5)=[O:27])[CH2:20]4)[CH:12]=3)=[CH:7][C:8]=2[O:9][CH3:10])[NH:38][N:37]=1"]}
+{"input": "CCCCCCCCCCCCBr.CCO.NC1=CC=CC=C1S.O.[Na+].[OH-]", "output": "CCCCCCCCCCCCSC1=CC=CC=C1N", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[SH:8].C(O)C.[OH-].[Na+].Br[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH3:26]>O>[CH2:26]([S:8][C:3]1[CH:4]=[CH:5][CH:6]=[CH:7][C:2]=1[NH2:1])[CH2:25][CH2:24][CH2:23][CH2:22][CH2:21][CH2:20][CH2:19][CH2:18][CH2:17][CH2:16][CH3:15]"]}
+{"input": "CC1=CC=CC=C1.CCCC(C)C.CCOCC.CN1C(=O)C2=C(C3=CC(Cl)=CC(C#N)=C3)N(CCSC(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)C=C2N(C)C1=O.CO.O=CC1=CC=C(Cl)O1.O=S(=O)([O-])C(F)(F)F.[Bi+3]", "output": "CN1C(=O)C2=C(C3=CC(Cl)=CC(C#N)=C3)N3CCSC(C4=CC=C(Cl)O4)C3=C2N(C)C1=O", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8]([C:10]2[N:11]([CH2:23][CH2:24][S:25]C(C3C=CC=CC=3)(C3C=CC=CC=3)C3C=CC=CC=3)[CH:12]=[C:13]3[C:18]=2[C:17](=[O:19])[N:16]([CH3:20])[C:15](=[O:21])[N:14]3[CH3:22])[CH:9]=1)[C:5]#[N:6].[Cl:45][C:46]1[O:50][C:49]([CH:51]=O)=[CH:48][CH:47]=1.[O-]S(C(F)(F)F)(=O)=O.[Bi+3].[O-]S(C(F)(F)F)(=O)=O.[O-]S(C(F)(F)F)(=O)=O.CCCC(C)C>C1(C)C=CC=CC=1.CO.CCOCC>[Cl:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8]([C:10]2[N:11]3[C:12]([CH:51]([C:49]4[O:50][C:46]([Cl:45])=[CH:47][CH:48]=4)[S:25][CH2:24][CH2:23]3)=[C:13]3[N:14]([CH3:22])[C:15](=[O:21])[N:16]([CH3:20])[C:17](=[O:19])[C:18]=23)[CH:9]=1)[C:5]#[N:6]"]}
+{"input": "CCCCN(CCCC)C(=O)Cl.O=C(Cl)C1=CC=CC=C1C(=O)Cl.O=C1OC(=O)C2=CC=CC=C12", "output": "CCCCN(C=O)CCCC", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C(Cl)(=O)C1C(=CC=CC=1)C(Cl)=O.C1(=O)OC(=O)C2=CC=CC=C12.[CH2:24]([N:28]([CH2:32][CH2:33][CH2:34][CH3:35])[C:29](Cl)=[O:30])[CH2:25][CH2:26][CH3:27]>>[CH2:24]([N:28]([CH2:32][CH2:33][CH2:34][CH3:35])[CH:29]=[O:30])[CH2:25][CH2:26][CH3:27]"]}
+{"input": "CCO.CCSC1=NC(N)=CC(C2=CC=C(Cl)C=C2Cl)=N1.O=C(CCl)CCl", "output": "CCSC1=NC(C2=CC=C(Cl)C=C2Cl)=CC2=NC(CCl)=CN12", "task": "forward_synthesis", "split": "test", "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[N:14]=[C:13]([S:15][CH2:16][CH3:17])[N:12]=[C:11]([NH2:18])[CH:10]=1.[Cl:19][CH2:20][C:21](=O)[CH2:22]Cl>C(O)C>[Cl:19][CH2:20][C:21]1[N:18]=[C:11]2[CH:10]=[C:9]([C:3]3[CH:4]=[CH:5][C:6]([Cl:8])=[CH:7][C:2]=3[Cl:1])[N:14]=[C:13]([S:15][CH2:16][CH3:17])[N:12]2[CH:22]=1"]}
+{"input": "C=CCN.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N)[C@@H](OS(C)(=O)=O)C1.Cl", "output": "C=CCN[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1N", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl.[CH2:2]([O:4][C:5]([C:7]1[CH2:12][C@H:11](OS(C)(=O)=O)[C@@H:10]([NH2:18])[C@H:9]([O:19][CH:20]([CH2:23][CH3:24])[CH2:21][CH3:22])[CH:8]=1)=[O:6])[CH3:3].[CH2:25]([NH2:28])[CH:26]=[CH2:27]>>[CH2:2]([O:4][C:5]([C:7]1[CH2:12][C@H:11]([NH:28][CH2:25][CH:26]=[CH2:27])[C@@H:10]([NH2:18])[C@H:9]([O:19][CH:20]([CH2:23][CH3:24])[CH2:21][CH3:22])[CH:8]=1)=[O:6])[CH3:3]"]}
+{"input": "C=C(OCC)OCC.CCO.CCOC(=O)CC(C)=O.CCOC(C)=O.CC[O-].[Na+]", "output": "CCOC(=O)C(C(C)=O)=C(C)OCC", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:7][CH2:8][CH3:9])(=[O:6])[CH2:2][C:3]([CH3:5])=[O:4].[CH2:10]([O:12][C:13](OCC)=[CH2:14])[CH3:11].CCO>[O-]CC.[Na+].CCOC(C)=O>[C:3]([C:2](=[C:10]([O:12][CH2:13][CH3:14])[CH3:11])[C:1]([O:7][CH2:8][CH3:9])=[O:6])(=[O:4])[CH3:5]"]}
+{"input": "C=CC1=CC(B2OC(C)(C)C(C)(C)O2)=CC(C(F)(F)F)=C1.CC(NC(=O)C1=CC=C(Br)O1)C1=CC(F)=C(NS(C)(=O)=O)C(F)=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-].[Cs+]", "output": "C=CC1=CC(C2=CC=C(C(=O)NC(C)C3=CC(F)=C(NS(C)(=O)=O)C(F)=C3)O2)=CC(C(F)(F)F)=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:21])([F:20])[C:3]1[CH:4]=[C:5](B2OC(C)(C)C(C)(C)O2)[CH:6]=[C:7]([CH:9]=[CH2:10])[CH:8]=1.[F:22][C:23]1[CH:24]=[C:25]([CH:35]([NH:37][C:38]([C:40]2[O:41][C:42](Br)=[CH:43][CH:44]=2)=[O:39])[CH3:36])[CH:26]=[C:27]([F:34])[C:28]=1[NH:29][S:30]([CH3:33])(=[O:32])=[O:31].C([O-])([O-])=O.[Cs+].[Cs+]>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:22][C:23]1[CH:24]=[C:25]([CH:35]([NH:37][C:38]([C:40]2[O:41][C:42]([C:5]3[CH:6]=[C:7]([CH:9]=[CH2:10])[CH:8]=[C:3]([C:2]([F:1])([F:20])[F:21])[CH:4]=3)=[CH:43][CH:44]=2)=[O:39])[CH3:36])[CH:26]=[C:27]([F:34])[C:28]=1[NH:29][S:30]([CH3:33])(=[O:32])=[O:31]"]}
+{"input": "C1CCOC1.CC(=O)C(C)C.CC(C)(C)OC(=O)C(Cl)Cl", "output": "CC(C)C1(C)OC1(Cl)C(=O)OC(C)(C)C", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([C:4]([CH3:6])=[O:5])([CH3:3])[CH3:2].Cl[CH:8]([Cl:16])[C:9]([O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:10]>O1CCCC1>[Cl:16][C:8]1([O:5][C:4]1([CH:1]([CH3:3])[CH3:2])[CH3:6])[C:9]([O:11][C:12]([CH3:13])([CH3:14])[CH3:15])=[O:10]"]}
+{"input": "C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C.COC(=O)C1=C(O)C=C(N2C=NC3=CN=C(CO[Si](C)(C)C(C)(C)C)C=C32)S1.C[C@H](O)C1=CC=CC=C1Br.ClCCl", "output": "COC(=O)C1=C(O[C@H](C)C2=CC=CC=C2Br)C=C(N2C=NC3=CN=C(CO[Si](C)(C)C(C)(C)C)C=C32)S1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Si:1]([O:8][CH2:9][C:10]1[N:15]=[CH:14][C:13]2[N:16]=[CH:17][N:18]([C:19]3[S:23][C:22]([C:24]([O:26][CH3:27])=[O:25])=[C:21]([OH:28])[CH:20]=3)[C:12]=2[CH:11]=1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].[Br:29][C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][C:31]=1[C@@H:36](O)[CH3:37].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(C(OC(C)(C)C)=O)=NC(OC(C)(C)C)=O>ClCCl>[Br:29][C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][C:31]=1[C@H:36]([O:28][C:21]1[CH:20]=[C:19]([N:18]2[C:12]3[CH:11]=[C:10]([CH2:9][O:8][Si:1]([C:4]([CH3:5])([CH3:6])[CH3:7])([CH3:2])[CH3:3])[N:15]=[CH:14][C:13]=3[N:16]=[CH:17]2)[S:23][C:22]=1[C:24]([O:26][CH3:27])=[O:25])[CH3:37]"]}
+{"input": "CC1=C(CCC2=NC=C(C(=O)O)S2)C(C2=CC=CC=N2)=NO1.NC1CC1", "output": "CC1=C(CCC2=NC=C(C(=O)NC3CC3)S2)C(C2=CC=CC=N2)=NO1", "task": "forward_synthesis", "split": "test", "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][N:8]=2)[C:3]=1[CH2:13][CH2:14][C:15]1[S:16][C:17]([C:20]([OH:22])=O)=[CH:18][N:19]=1.[CH:23]1([NH2:26])[CH2:25][CH2:24]1>>[CH:23]1([NH:26][C:20]([C:17]2[S:16][C:15]([CH2:14][CH2:13][C:3]3[C:4]([C:7]4[CH:12]=[CH:11][CH:10]=[CH:9][N:8]=4)=[N:5][O:6][C:2]=3[CH3:1])=[N:19][CH:18]=2)=[O:22])[CH2:25][CH2:24]1"]}
+{"input": "CC(C)(C)OC(=O)CBr.CCN(CC)CC.CN(C)C=O.O.O=C1CNCC2=CC(Br)=CN=C2N1", "output": "CC(C)(C)OC(=O)CN1CC(=O)NC2=NC=C(Br)C=C2C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[CH:13]=[N:12][C:5]2[NH:6][C:7](=[O:11])[CH2:8][NH:9][CH2:10][C:4]=2[CH:3]=1.[C:14]([O:18][C:19](=[O:22])[CH2:20]Br)([CH3:17])([CH3:16])[CH3:15].C(N(CC)CC)C>CN(C=O)C.O>[C:14]([O:18][C:19](=[O:22])[CH2:20][N:9]1[CH2:10][C:4]2[CH:3]=[C:2]([Br:1])[CH:13]=[N:12][C:5]=2[NH:6][C:7](=[O:11])[CH2:8]1)([CH3:17])([CH3:16])[CH3:15]"]}
+{"input": "CC(C)(C)[O-].CN(C)C=O.COC(=O)C1=CC=CC(O)=C1.FC(F)(F)C1=CC=C(Br)N=C1.O.[K+]", "output": "COC(=O)C1=CC=CC(OC2=CC=C(C(F)(F)F)C=N2)=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CN(C)C=O.[CH3:6][O:7][C:8](=[O:16])[C:9]1[CH:14]=[CH:13][CH:12]=[C:11]([OH:15])[CH:10]=1.CC(C)([O-])C.[K+].Br[C:24]1[CH:29]=[CH:28][C:27]([C:30]([F:33])([F:32])[F:31])=[CH:26][N:25]=1>O>[CH3:6][O:7][C:8](=[O:16])[C:9]1[CH:14]=[CH:13][CH:12]=[C:11]([O:15][C:24]2[CH:29]=[CH:28][C:27]([C:30]([F:33])([F:32])[F:31])=[CH:26][N:25]=2)[CH:10]=1"]}
+{"input": "CN(C)C=O.O=C(C1CC1)N1CC[C@@H](CC2=NNC(=O)N2C2=CC=C(C3=CC=C4OC=CC4=C3)C=C2)C1.O=C([O-])[O-].OCCCl.[K+]", "output": "O=C(C1CC1)N1CC[C@@H](CC2=NN(CCO)C(=O)N2C2=CC=C(C3=CC=C4OC=CC4=C3)C=C2)C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([C:10]3[CH:15]=[CH:14][C:13]([N:16]4[C:20]([CH2:21][C@@H:22]5[CH2:26][CH2:25][N:24]([C:27]([CH:29]6[CH2:31][CH2:30]6)=[O:28])[CH2:23]5)=[N:19][NH:18][C:17]4=[O:32])=[CH:12][CH:11]=3)=[CH:9][C:4]=2[CH:3]=[CH:2]1.C(=O)([O-])[O-].[K+].[K+].Cl[CH2:40][CH2:41][OH:42]>CN(C)C=O>[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([C:10]3[CH:11]=[CH:12][C:13]([N:16]4[C:20]([CH2:21][C@@H:22]5[CH2:26][CH2:25][N:24]([C:27]([CH:29]6[CH2:30][CH2:31]6)=[O:28])[CH2:23]5)=[N:19][N:18]([CH2:40][CH2:41][OH:42])[C:17]4=[O:32])=[CH:14][CH:15]=3)=[CH:9][C:4]=2[CH:3]=[CH:2]1"]}
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+{"input": "CCOCC.Cl.FC1=CC=C(CC2CCNCC2)C=C1.O=C(CCl)NC1=CC=C([N+](=O)[O-])C=C1", "output": "O=C(CN1CCC(CC2=CC=C(F)C=C2)CC1)NC1=CC=C([N+](=O)[O-])C=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[CH2:2][C:3]([NH:5][C:6]1[CH:11]=[CH:10][C:9]([N+:12]([O-:14])=[O:13])=[CH:8][CH:7]=1)=[O:4].Cl.[F:16][C:17]1[CH:29]=[CH:28][C:20]([CH2:21][CH:22]2[CH2:27][CH2:26][NH:25][CH2:24][CH2:23]2)=[CH:19][CH:18]=1>C(OCC)C>[F:16][C:17]1[CH:18]=[CH:19][C:20]([CH2:21][CH:22]2[CH2:23][CH2:24][N:25]([CH2:2][C:3]([NH:5][C:6]3[CH:11]=[CH:10][C:9]([N+:12]([O-:14])=[O:13])=[CH:8][CH:7]=3)=[O:4])[CH2:26][CH2:27]2)=[CH:28][CH:29]=1"]}
+{"input": "BrC1=CN=CC(OCC2=CC=CC=C2)=C1.N.O.O=S(=O)([O-])[O-].[Cu+2]", "output": "NC1=CN=CC(OCC2=CC=CC=C2)=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[C:4]([O:8][CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)[CH:5]=[N:6][CH:7]=1.[NH3:16]>O.O.O.O.O.S([O-])([O-])(=O)=O.[Cu+2]>[C:10]1([CH2:9][O:8][C:4]2[CH:3]=[C:2]([NH2:16])[CH:7]=[N:6][CH:5]=2)[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1"]}
+{"input": "CC#CCOC1=CC=C(S(=O)C(C(=O)NO)C2=CC=C(C3=CC=CS3)C=C2)C=C1.CC#CCOC1=CC=C(SC(C(=O)NO)C2=CC=C(C3=CC=CS3)C=C2)C=C1", "output": "CC#CCOC1=CC=C(S(=O)(=O)C(C(=O)NO)C2=CC=C(C3=CC=CS3)C=C2)C=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C([O:5]C1C=CC(SC(C2C=CC(C3SC=CC=3)=CC=2)C(NO)=O)=CC=1)C#CC.[CH2:29]([O:33][C:34]1[CH:39]=[CH:38][C:37]([S:40]([CH:42]([C:47]2[CH:52]=[CH:51][C:50]([C:53]3[S:54][CH:55]=[CH:56][CH:57]=3)=[CH:49][CH:48]=2)[C:43]([NH:45][OH:46])=[O:44])=[O:41])=[CH:36][CH:35]=1)[C:30]#[C:31][CH3:32]>>[CH2:29]([O:33][C:34]1[CH:35]=[CH:36][C:37]([S:40]([CH:42]([C:47]2[CH:52]=[CH:51][C:50]([C:53]3[S:54][CH:55]=[CH:56][CH:57]=3)=[CH:49][CH:48]=2)[C:43]([NH:45][OH:46])=[O:44])(=[O:5])=[O:41])=[CH:38][CH:39]=1)[C:30]#[C:31][CH3:32]"]}
+{"input": "ClC1=CC(Cl)=NC=N1.I.OB(O)C1=CC(F)=C(F)C=C1F", "output": "FC1=CC(F)=C(C2=CC(I)=NC=N2)C=C1F", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[C:6]([F:8])[C:5]([F:9])=[CH:4][C:3]=1B(O)O.Cl[C:14]1[CH:19]=[C:18](Cl)[N:17]=[CH:16][N:15]=1.[IH:21]>>[I:21][C:14]1[CH:19]=[C:18]([C:3]2[CH:4]=[C:5]([F:9])[C:6]([F:8])=[CH:7][C:2]=2[F:1])[N:17]=[CH:16][N:15]=1"]}
+{"input": "C1=CC=[NH+]C=C1.COC1=CC=CN=C1NC1=CC=CC=C1.Cl.[Cl-]", "output": "OC1=CC=CN=C1NC1=CC=CC=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Cl-].[NH+]1C=CC=CC=1.C[O:9][C:10]1[C:11]([NH:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)=[N:12][CH:13]=[CH:14][CH:15]=1>Cl>[C:17]1([NH:16][C:11]2[C:10]([OH:9])=[CH:15][CH:14]=[CH:13][N:12]=2)[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1"]}
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+{"input": "CN(C)C=O.IC1=CC=CC(N2N=NC(CN3CCCN4C(C5=CC=NC=C5)=NN=C34)=N2)=C1.[C-]#N.[Zn+2]", "output": "N#CC1=CC=CC(N2N=NC(CN3CCCN4C(C5=CC=NC=C5)=NN=C34)=N2)=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["I[C:2]1[CH:3]=[C:4]([N:8]2[N:12]=[N:11][C:10]([CH2:13][N:14]3[CH2:19][CH2:18][CH2:17][N:16]4[C:20]([C:23]5[CH:28]=[CH:27][N:26]=[CH:25][CH:24]=5)=[N:21][N:22]=[C:15]34)=[N:9]2)[CH:5]=[CH:6][CH:7]=1.[CH3:29][N:30](C=O)C>[C-]#N.[Zn+2].[C-]#N>[N:26]1[CH:27]=[CH:28][C:23]([C:20]2[N:16]3[CH2:17][CH2:18][CH2:19][N:14]([CH2:13][C:10]4[N:11]=[N:12][N:8]([C:4]5[CH:3]=[C:2]([CH:7]=[CH:6][CH:5]=5)[C:29]#[N:30])[N:9]=4)[C:15]3=[N:22][N:21]=2)=[CH:24][CH:25]=1"]}
+{"input": "CC(O)CN(CC(C)O)C1=C(F)C=C(C#N)C=C1F.CCO.[Na+].[OH-]", "output": "CC(O)CN(CC(C)O)C1=C(F)C=C(C(=O)O)C=C1F", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=C([CH:7]=[C:8]([F:19])[C:9]=1[N:10]([CH2:15][CH:16]([OH:18])[CH3:17])[CH2:11][CH:12]([OH:14])[CH3:13])C#N.[OH-:20].[Na+].[CH2:22]([OH:24])[CH3:23]>>[F:1][C:2]1[CH:3]=[C:23]([CH:7]=[C:8]([F:19])[C:9]=1[N:10]([CH2:15][CH:16]([OH:18])[CH3:17])[CH2:11][CH:12]([OH:14])[CH3:13])[C:22]([OH:20])=[O:24]"]}
+{"input": "COC1=CC=C2C(COC3=CC=CC4=C3C=C(C(=O)O)N4)=COC2=C1.C[C@H]1CN([C@@H](C)CN2CCC(N)CC2)CC[C@@H]1O.Cl", "output": "COC1=CC=C2C(COC3=CC=CC4=C3C=C(C(=O)NC3CCN(C[C@H](C)N5CC[C@H](O)[C@@H](C)C5)CC3)N4)=COC2=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:25]=[CH:24][C:6]2[C:7]([CH2:10][O:11][C:12]3[CH:20]=[CH:19][CH:18]=[C:17]4[C:13]=3[CH:14]=[C:15]([C:21]([OH:23])=O)[NH:16]4)=[CH:8][O:9][C:5]=2[CH:4]=1.Cl.Cl.Cl.[NH2:29][CH:30]1[CH2:35][CH2:34][N:33]([CH2:36][C@@H:37]([N:39]2[CH2:44][CH2:43][C@H:42]([OH:45])[C@@H:41]([CH3:46])[CH2:40]2)[CH3:38])[CH2:32][CH2:31]1>>[OH:45][C@H:42]1[CH2:43][CH2:44][N:39]([C@@H:37]([CH3:38])[CH2:36][N:33]2[CH2:32][CH2:31][CH:30]([NH:29][C:21]([C:15]3[NH:16][C:17]4[C:13]([CH:14]=3)=[C:12]([O:11][CH2:10][C:7]3[C:6]5[CH:24]=[CH:25][C:3]([O:2][CH3:1])=[CH:4][C:5]=5[O:9][CH:8]=3)[CH:20]=[CH:19][CH:18]=4)=[O:23])[CH2:35][CH2:34]2)[CH2:40][C@@H:41]1[CH3:46]"]}
+{"input": "C.CCOC(C)=O.CN1C(C2=CC=C(OCCCN3CCCCC3)C=C2)=NC2=CN=C(Cl)C=C2C1=O.[H][H].[Pd]", "output": "CN1C(C2=CC=C(OCCCN3CCCCC3)C=C2)=NC2=CN=CC=C2C1=O", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:29]=[CH:28][C:5]2[N:6]=[C:7]([C:12]3[CH:17]=[CH:16][C:15]([O:18][CH2:19][CH2:20][CH2:21][N:22]4[CH2:27][CH2:26][CH2:25][CH2:24][CH2:23]4)=[CH:14][CH:13]=3)[N:8]([CH3:11])[C:9](=[O:10])[C:4]=2[CH:3]=1.[H][H]>C(OCC)(=O)C.[C].[Pd]>[CH3:11][N:8]1[C:9](=[O:10])[C:4]2[CH:3]=[CH:2][N:29]=[CH:28][C:5]=2[N:6]=[C:7]1[C:12]1[CH:13]=[CH:14][C:15]([O:18][CH2:19][CH2:20][CH2:21][N:22]2[CH2:27][CH2:26][CH2:25][CH2:24][CH2:23]2)=[CH:16][CH:17]=1"]}
+{"input": "CC(C)=O.COC1=CC=C(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](NC(=O)CC4=CC=CC=C4)C(=O)N23)C=C1.NC(=O)C12CCN(CC1)CC2.[I-].[Na+]", "output": "COC1=CC=C(COC(=O)C2=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CS[C@@H]3[C@H](NC(=O)CC4=CC=CC=C4)C(=O)N23)C=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH2:7][C:8]([NH:10][C@@H:11]2[C:32](=[O:33])[N:13]3[C:14]([C:20]([O:22][CH2:23][C:24]4[CH:29]=[CH:28][C:27]([O:30][CH3:31])=[CH:26][CH:25]=4)=[O:21])=[C:15]([CH2:18]Cl)[CH2:16][S:17][C@H:12]23)=[O:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[I-:34].[Na+].[C:36]([C:39]12[CH2:46][CH2:45][N:42]([CH2:43][CH2:44]1)[CH2:41][CH2:40]2)(=[O:38])[NH2:37]>CC(C)=O>[I-:34].[C:1]1([CH2:7][C:8]([NH:10][C@@H:11]2[C:32](=[O:33])[N:13]3[C:14]([C:20]([O:22][CH2:23][C:24]4[CH:29]=[CH:28][C:27]([O:30][CH3:31])=[CH:26][CH:25]=4)=[O:21])=[C:15]([CH2:18][N+:42]45[CH2:45][CH2:46][C:39]([C:36](=[O:38])[NH2:37])([CH2:44][CH2:43]4)[CH2:40][CH2:41]5)[CH2:16][S:17][C@H:12]23)=[O:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1"]}
+{"input": "CC1=CC(N2C=CC=CC2=O)=CC=C1N.O=C(Cl)OC1=CC=C([N+](=O)[O-])C=C1", "output": "CC1=CC(N2C=CC=CC2=O)=CC=C1NC(=O)OC1=CC=C([N+](=O)[O-])C=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[CH:13]=[CH:12][CH:11]=[CH:10][C:9]2=[O:14])=[CH:4][C:3]=1[CH3:15].Cl[C:17]([O:19][C:20]1[CH:25]=[CH:24][C:23]([N+:26]([O-:28])=[O:27])=[CH:22][CH:21]=1)=[O:18]>>[N+:26]([C:23]1[CH:22]=[CH:21][C:20]([O:19][C:17](=[O:18])[NH:1][C:2]2[CH:7]=[CH:6][C:5]([N:8]3[CH:13]=[CH:12][CH:11]=[CH:10][C:9]3=[O:14])=[CH:4][C:3]=2[CH3:15])=[CH:25][CH:24]=1)([O-:28])=[O:27]"]}
+{"input": "CCOC1=CC=C(N)C([N+](=O)[O-])=C1.O=C(O)C1=CNC=C1", "output": "CCOC1=CC=C(NC(=O)C2=CNC=C2)C([N+](=O)[O-])=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH:1]1[CH:5]=[CH:4][C:3]([C:6]([OH:8])=O)=[CH:2]1.[CH2:9]([O:11][C:12]1[CH:18]=[CH:17][C:15]([NH2:16])=[C:14]([N+:19]([O-:21])=[O:20])[CH:13]=1)[CH3:10]>>[CH2:9]([O:11][C:12]1[CH:18]=[CH:17][C:15]([NH:16][C:6]([C:3]2[CH:4]=[CH:5][NH:1][CH:2]=2)=[O:8])=[C:14]([N+:19]([O-:21])=[O:20])[CH:13]=1)[CH3:10]"]}
+{"input": "CCCCCC.CCCCCCC(OC1=CC=C(C2=CCCCCC2)C=C1)C(=O)OCC.CCO.[Na+].[OH-]", "output": "CCCCCCC(OC1=CC=C(C2=CCCCCC2)C=C1)C(=O)O", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C([O:3][C:4](=[O:26])[CH:5]([O:12][C:13]1[CH:18]=[CH:17][C:16]([C:19]2[CH2:25][CH2:24][CH2:23][CH2:22][CH2:21][CH:20]=2)=[CH:15][CH:14]=1)[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH3:11])C.[OH-].[Na+].CCCCCC>C(O)C>[C:19]1([C:16]2[CH:15]=[CH:14][C:13]([O:12][CH:5]([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH3:11])[C:4]([OH:26])=[O:3])=[CH:18][CH:17]=2)[CH2:25][CH2:24][CH2:23][CH2:22][CH2:21][CH:20]=1"]}
+{"input": "CC(=O)OCC1=CC=C(C)C(C2=CC=CC=N2)=N1.CCO.Cl.[Na+].[OH-]", "output": "CC1=CC=C(CO)N=C1C1=CC=CC=N1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[C:3]([C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][N:14]=2)=[N:4][C:5]([CH2:8][O:9]C(=O)C)=[CH:6][CH:7]=1.Cl>[OH-].[Na+].C(O)C>[CH3:1][C:2]1[C:3]([C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][N:14]=2)=[N:4][C:5]([CH2:8][OH:9])=[CH:6][CH:7]=1"]}
+{"input": "CCN1CCN(C(=O)CCl)CC1.COC1=CC=C(C2CCC3=CC(OC(=O)C(C)(C)C)=CC=C3C2)C(NCCCC(=O)C2=CC=C(O)C=C2)=C1", "output": "CCN1CCN(CCOC2=CC=C(CCCCNC3=CC(OC)=CC=C3C3CCC4=CC(O)=CC=C4C3)C=C2)CC1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:38]=[CH:37][C:5]([C:6]([CH2:8][CH2:9][CH2:10][NH:11][C:12]2[CH:17]=[C:16]([O:18][CH3:19])[CH:15]=[CH:14][C:13]=2[CH:20]2[CH2:29][CH2:28][C:27]3[CH:26]=[C:25]([O:30]C(=O)C(C)(C)C)[CH:24]=[CH:23][C:22]=3[CH2:21]2)=O)=[CH:4][CH:3]=1.Cl[CH2:40][C:41]([N:43]1[CH2:48][CH2:47][N:46]([CH2:49][CH3:50])[CH2:45][CH2:44]1)=O>>[CH2:49]([N:46]1[CH2:47][CH2:48][N:43]([CH2:41][CH2:40][O:1][C:2]2[CH:3]=[CH:4][C:5]([CH2:6][CH2:8][CH2:9][CH2:10][NH:11][C:12]3[CH:17]=[C:16]([O:18][CH3:19])[CH:15]=[CH:14][C:13]=3[CH:20]3[CH2:29][CH2:28][C:27]4[CH:26]=[C:25]([OH:30])[CH:24]=[CH:23][C:22]=4[CH2:21]3)=[CH:37][CH:38]=2)[CH2:44][CH2:45]1)[CH3:50]"]}
+{"input": "CCC[N+](CCC)(CCC)CCC.C[N+]1([O-])CCOCC1.ClCCl.O=C1COC2=C(F)C=C(CO)C=C2N1.O=[Ru](=O)(=O)[O-]", "output": "O=CC1=CC(F)=C2OCC(=O)NC2=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[C:11]2[O:10][CH2:9][C:8](=[O:12])[NH:7][C:6]=2[CH:5]=[C:4]([CH2:13][OH:14])[CH:3]=1.C[N+]1([O-])CCOCC1>ClCCl.[Ru]([O-])(=O)(=O)=O.C([N+](CCC)(CCC)CCC)CC>[F:1][C:2]1[C:11]2[O:10][CH2:9][C:8](=[O:12])[NH:7][C:6]=2[CH:5]=[C:4]([CH:13]=[O:14])[CH:3]=1"]}
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+{"input": "C1CCOC1.CCC(=O)Cl.CCCN[C@H]1CCC2=C(OC)C=CC=C2[C@H]1C.CCN(CC)CC.CCOCC.[Al+3].[H-].[Li+]", "output": "CCCN(CCC)[C@H]1CCC2=C(OC)C=CC=C2[C@H]1C.Cl", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]([Cl:5])(=O)[CH2:2][CH3:3].[CH3:6][O:7][C:8]1[CH:17]=[CH:16][CH:15]=[C:14]2[C:9]=1[CH2:10][CH2:11][C@H:12]([NH:19][CH2:20][CH2:21][CH3:22])[C@@H:13]2[CH3:18].C(N(CC)CC)C.[H-].[H-].[H-].[H-].[Li+].[Al+3]>CCOCC.C1COCC1>[ClH:5].[CH3:6][O:7][C:8]1[CH:17]=[CH:16][CH:15]=[C:14]2[C:9]=1[CH2:10][CH2:11][C@H:12]([N:19]([CH2:1][CH2:2][CH3:3])[CH2:20][CH2:21][CH3:22])[C@@H:13]2[CH3:18]"]}
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+{"input": "CCN(CC)CC.CCO.COC1=CC=C(CN)C(OC)=C1.N#CC1=NC(Cl)=CC=C1[N+](=O)[O-]", "output": "COC1=CC=C(CNC2=CC=C([N+](=O)[O-])C(C#N)=N2)C(OC)=C1", "task": "forward_synthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]=[C:6]([C:8]#[N:9])[C:5]([N+:10]([O-:12])=[O:11])=[CH:4][CH:3]=1.C(N(CC)CC)C.[CH3:20][O:21][C:22]1[CH:29]=[C:28]([O:30][CH3:31])[CH:27]=[CH:26][C:23]=1[CH2:24][NH2:25]>CCO>[CH3:20][O:21][C:22]1[CH:29]=[C:28]([O:30][CH3:31])[CH:27]=[CH:26][C:23]=1[CH2:24][NH:25][C:2]1[N:7]=[C:6]([C:8]#[N:9])[C:5]([N+:10]([O-:12])=[O:11])=[CH:4][CH:3]=1"]}
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