diff --git "a/retrosynthesis.jsonl" "b/retrosynthesis.jsonl"
new file mode 100644--- /dev/null
+++ "b/retrosynthesis.jsonl"
@@ -0,0 +1,4156 @@
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+{"input": "NC1=CC(Br)=CC2=NC(C3=CC=CC=C3)=NN12", "output": "CC1=CC(C)=C(S(=O)(=O)ON)C(C)=C1.NC1=CC(Br)=CC(N)=N1.O=CC1=CC=CC=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Br:1][c:2]1[cH:3][c:4]([NH2:9])[n:5][c:6]([NH2:8])[cH:7]1.Cc1cc(C)c(S(=O)(=O)O[NH2:22])c(C)c1.O=[CH:24][c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1>CO.[OH-].[K+]>[Br:1][c:2]1[cH:3][c:4]2[n:5]([c:6]([NH2:8])[cH:7]1)[n:22][c:24](-[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1)[n:9]2"]}
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+{"input": "O=C(COCCCl)NC1=CC=C(C(=O)C2=CC=CC=C2)C=C1", "output": "ClC1(Cl)COCCO1.NC1=CC=C(C(=O)C2=CC=CC=C2)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:15]=[CH:14][C:5]([C:6]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)=[O:7])=[CH:4][CH:3]=1.[Cl:16][C:17]1(Cl)[CH2:22][O:21][CH2:20][CH2:19][O:18]1>>[NH:1]([c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15]1)[C:19](=[O:18])[CH2:20][O:21][CH2:22][CH2:17][Cl:16]"]}
+{"input": "CC(=O)C=CC1=CC=C2NC=C(C[C@H]3CCCN3C(=O)OCC3=CC=CC=C3)C2=C1", "output": "C=CC(C)=O.O=C(OCC1=CC=CC=C1)N1CCC[C@@H]1CC1=CNC2=CC=C(Br)C=C12", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:8][C:9]([N:11]1[CH2:15][CH2:14][CH2:13][C@@H:12]1[CH2:16][C:17]1[C:25]2[C:20](=[CH:21][CH:22]=[C:23](Br)[CH:24]=2)[NH:19][CH:18]=1)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH:27]([C:29]([CH3:31])=[O:30])=[CH2:28]>CO>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9](=[O:10])[N:11]1[C@@H:12]([CH2:16][c:17]2[cH:18][nH:19][c:20]3[cH:21][cH:22][c:23]([CH:28]=[CH:27][C:29](=[O:30])[CH3:31])[cH:24][c:25]23)[CH2:13][CH2:14][CH2:15]1"]}
+{"input": "C[C@H](CCC=O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3", "output": "C[C@H](CCCO)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1([CH3:28])[C@@H:3]2[CH2:4][CH2:5][C:6]3=[C:20]([CH2:19][CH2:18][C@@:17]4([CH3:27])[C:7]3=[CH:8][CH2:9][C@@H:10]4[C@@H:11]([CH2:12][CH2:13][CH2:14][OH:15])[CH3:16])[C@@:21]2([CH3:26])[CH2:22][CH2:23][C@@H:24]1[OH:25]>ClCCl.CCC[N+](CCC)(CCC)CCC.[O-][Ru](=O)(=O)=O.C[N+]1([O-])CCOCC1.CCOCC>[CH3:1][C:2]1([CH3:28])[C@@H:3]2[CH2:4][CH2:5][C:6]3=[C:20]([CH2:19][CH2:18][C@@:17]4([CH3:27])[C:7]3=[CH:8][CH2:9][C@@H:10]4[C@@H:11]([CH2:12][CH2:13][CH:14]=[O:15])[CH3:16])[C@@:21]2([CH3:26])[CH2:22][CH2:23][C:24]1=[O:25]"]}
+{"input": "CC1=CC=CC=C1NC1=NC(C2=CC(Br)=CC=C2F)=NC2=NC=CN=C12", "output": "CC1=CC=CC=C1N.O=C1NC(C2=CC(Br)=CC=C2F)=NC2=NC=CN=C12", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=[c:16]1[c:15]2[c:10]([n:9][c:8](-[c:6]3[c:5]([F:19])[cH:4][cH:3][c:2]([Br:1])[cH:7]3)[nH:17]1)[n:11][cH:12][cH:13][n:14]2.[CH3:20][c:21]1[c:22]([NH2:23])[cH:24][cH:25][cH:26][cH:27]1>CCCCN(c1ccncc1)c1nc(-c2cc(Br)ccc2F)nc2nccnc12>[Br:1][c:2]1[cH:3][cH:4][c:5]([F:19])[c:6](-[c:8]2[n:9][c:10]3[n:11][cH:12][cH:13][n:14][c:15]3[c:16]([NH:23][c:22]3[c:21]([CH3:20])[cH:27][cH:26][cH:25][cH:24]3)[n:17]2)[cH:7]1"]}
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+{"input": "CC(=O)NC1=NN=C2C3=C(CCCC3)C(N3CCOCC3)=NN12", "output": "CC(=O)Cl.NC1=NN=C2C3=C(CCCC3)C(N3CCOCC3)=NN12", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][c:2]1[n:3][n:4][c:5]2[n:6]1[n:7][c:8]([N:15]1[CH2:16][CH2:17][O:18][CH2:19][CH2:20]1)[c:9]1[c:14]2[CH2:13][CH2:12][CH2:11][CH2:10]1.Cl[C:37]([CH3:38])=[O:39]>ClC(Cl)C.CN(C)c1ccccn1.CCN(CC)CC>[NH:1]([c:2]1[n:3][n:4][c:5]2[n:6]1[n:7][c:8]([N:15]1[CH2:16][CH2:17][O:18][CH2:19][CH2:20]1)[c:9]1[c:14]2[CH2:13][CH2:12][CH2:11][CH2:10]1)[C:37]([CH3:38])=[O:39]"]}
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+{"input": "COC1=CC=CC(F)=C1C1=CC=CC(N2C=NC(C(=O)C3=CC=CC(F)=C3)=C2)=C1", "output": "COC1=CC=CC(F)=C1C1=CC=CC(N2C=NC(C(=O)N(C)OC)=C2)=C1.FC1=CC=CC(Br)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CON(C)[C:4]([C:6]1[N:7]=[CH:8][N:9]([C:11]2[CH:12]=[C:13]([C:17]3[C:22]([F:23])=[CH:21][CH:20]=[CH:19][C:18]=3[O:24][CH3:25])[CH:14]=[CH:15][CH:16]=2)[CH:10]=1)=[O:5].Br[C:28]1[CH:33]=[CH:32][CH:31]=[C:30]([F:34])[CH:29]=1>>[C:4](=[O:5])([c:6]1[n:7][cH:8][n:9](-[c:11]2[cH:12][c:13](-[c:17]3[c:18]([O:24][CH3:25])[cH:19][cH:20][cH:21][c:22]3[F:23])[cH:14][cH:15][cH:16]2)[cH:10]1)[c:28]1[cH:29][c:30]([F:34])[cH:31][cH:32][cH:33]1"]}
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+{"input": "CC(C#CC(C)(O)C1=CC=CC=C1)N1CCCC1", "output": "C#CC(C)N1CCCC1.CC(=O)C1=CC=CC=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[N:1]1([CH:6]([CH3:7])[C:8]#[CH:9])[CH2:2][CH2:3][CH2:4][CH2:5]1.[C:15]([CH3:16])(=[O:17])[c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1>O1CCCC1.[Li]CCCC>[N:1]1([CH:6]([CH3:7])[C:8]#[C:9][C:15]([CH3:16])([OH:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:2][CH2:3][CH2:4][CH2:5]1"]}
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+{"input": "COC1=CC(C(C)(C)C)=C(OC(C)=O)C(C(C)(C)C)=C1CC(C)(O)CCC1OCCO1", "output": "BrCCC1OCCCO1.C1CCOC1.COC1=CC(C(C)(C)C)=C(OC(C)=O)C(C(C)(C)C)=C1CC(C)=O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["BrC[CH2:3][CH:4]1[O:5]C[CH2:7][CH2:8][O:9]1.[C:11]([CH3:12])(=[O:13])[O:14][c:15]1[c:16]([C:31]([CH3:32])([CH3:33])[CH3:34])[c:17]([CH2:27][C:28](=[O:29])[CH3:30])[c:18]([O:25][CH3:26])[cH:19][c:20]1[C:21]([CH3:22])([CH3:23])[CH3:24].C1CO[CH2:38]C1>[Mg].[Cl-].[NH4+]>[CH2:3]([CH:4]1[O:5][CH2:7][CH2:8][O:9]1)[CH2:30][C:28]([CH2:27][c:17]1[c:16]([C:31]([CH3:32])([CH3:33])[CH3:34])[c:15]([O:14][C:11]([CH3:12])=[O:13])[c:20]([C:21]([CH3:22])([CH3:23])[CH3:24])[cH:19][c:18]1[O:25][CH3:26])([OH:29])[CH3:38]"]}
+{"input": "N#CC1(C2=CC=C(Cl)C=C2)CCCC1", "output": "BrCCCCBr.N#CCC1=CC=C(Cl)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:8][C:9]#[N:10])[cH:6][cH:7]1.Br[CH2:12][CH2:13][CH2:14][CH2:15]Br>N#CC1(c2ccccc2)CCCC1>[Cl:1][c:2]1[cH:3][cH:4][c:5]([C:8]2([C:9]#[N:10])[CH2:12][CH2:13][CH2:14][CH2:15]2)[cH:6][cH:7]1", "[Cl:3][c:4]1[cH:5][cH:6][c:7]([CH2:10][C:11]#[N:12])[cH:8][cH:9]1.Br[CH2:14][CH2:15][CH2:16][CH2:17]Br>CS(C)=O.CS(C)=O.CCOCC.[Na+]>[Cl:3][c:4]1[cH:5][cH:6][c:7]([C:10]2([C:11]#[N:12])[CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:8][cH:9]1"]}
+{"input": "O=C1C[C@H](C2=CC=C(Cl)C=C2)ON1CC(O)CCl", "output": "ClC[C@H]1CO1.OC1=NOC(C2=CC=C(Cl)C=C2)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[O:12][N:11]=[C:10]([OH:13])[CH:9]=2)=[CH:4][CH:3]=1.[CH2:14]([C@@H:16]1[O:18][CH2:17]1)[Cl:15]>C1(C)C=CC=CC=1>[Cl:1][c:2]1[cH:3][cH:4][c:5]([C@H:8]2[CH2:9][C:10](=[O:13])[N:11]([CH2:17][CH:16]([CH2:14][Cl:15])[OH:18])[O:12]2)[cH:6][cH:7]1"]}
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+{"input": "CCCCCCCC[Si](OCC)(OCC)OCC", "output": "C=CCCCCCC.CCO[SiH](OCC)OCC", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]=[CH2:8].[CH2:9]([CH3:10])[O:11][SiH:12]([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]>C1(C)C=CC=CC=1.CC(=O)O[Si](C)(OC(C)=O)OC(C)=O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][Si:12]([O:11][CH2:9][CH3:10])([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]", "[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]=[CH2:8].[CH2:9]([CH3:10])[O:11][SiH:12]([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]>[H+].[H+].Cl[Pt-2](Cl)(Cl)(Cl)(Cl)Cl.C(O)(C)C.Cc1ccccc1.CC(=O)O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][Si:12]([O:11][CH2:9][CH3:10])([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]", "[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]=[CH2:8].[CH2:9]([CH3:10])[O:11][SiH:12]([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]>C1(C)C=CC=CC=1.C(O)(=O)C.C=C[Si](C)(C=C)O[Si](C)(C)C>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][Si:12]([O:11][CH2:9][CH3:10])([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]", "[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]=[CH2:8].[CH2:9]([CH3:10])[O:11][SiH:12]([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]>C1(C)C=CC=CC=1.O=C(O)C(F)(F)F.C=C[Si](C)(C=C)O[Si](C)(C)C>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][Si:12]([O:11][CH2:9][CH3:10])([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]", "[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]=[CH2:8].[CH2:9]([CH3:10])[O:11][SiH:12]([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]>[H+].[H+].Cl[Pt-2](Cl)(Cl)(Cl)(Cl)Cl.C(O)(C)C.Cc1ccccc1.O=C(O)c1ccccc1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][Si:12]([O:11][CH2:9][CH3:10])([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]", "[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]=[CH2:8].[CH2:9]([CH3:10])[O:11][SiH:12]([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]>C1(C)C=CC=CC=1.CC(=O)OC(C)=O.C=C[Si](C)(C=C)O[Si](C)(C)C>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][Si:12]([O:11][CH2:9][CH3:10])([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]", "[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]=[CH2:8].[CH2:9]([CH3:10])[O:11][SiH:12]([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]>[Pt].C1(C)C=CC=CC=1.CS(=O)(=O)O.C=C[Si](C)(C=C)O[Si](C)(C)C>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][Si:12]([O:11][CH2:9][CH3:10])([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]", "[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]=[CH2:8].[CH2:9]([CH3:10])[O:11][SiH:12]([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]>C1(C)C=CC=CC=1.C=C[Si](C)(C=C)O[Si](C)(C)C>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][Si:12]([O:11][CH2:9][CH3:10])([O:13][CH2:14][CH3:15])[O:16][CH2:17][CH3:18]"]}
+{"input": "CCOC1=CC=C([Si](C)(C)CO)C=C1", "output": "CCOC1=CC=C([Si](C)(C)COC(C)=O)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CC(=O)[O:10][CH2:11][Si:12]([CH3:13])([CH3:14])[c:15]1[cH:16][cH:17][c:18]([O:21][CH2:22][CH3:23])[cH:19][cH:20]1>C(OCC)C.O.[Al+3].[Li+].[OH-].[Na+].O=S(=O)(O)O>[OH:10][CH2:11][Si:12]([CH3:13])([CH3:14])[c:15]1[cH:16][cH:17][c:18]([O:21][CH2:22][CH3:23])[cH:19][cH:20]1"]}
+{"input": "COC1=CC=C(C2=CC(OC3=C(F)C=CC=C3F)=NN=C2C2=CC=C(OC)C=C2)C=C1", "output": "COC1=CC=C(C2=CC(Cl)=NN=C2C2=CC=C(OC)C=C2)C=C1.OC1=C(F)C=CC=C1F", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[N:10]=[N:11][C:12](Cl)=[CH:13][C:14]=2[C:15]2[CH:20]=[CH:19][C:18]([O:21][CH3:22])=[CH:17][CH:16]=2)=[CH:5][CH:4]=1.[F:24][C:25]1[CH:30]=[CH:29][CH:28]=[C:27]([F:31])[C:26]=1[OH:32]>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:9]2[n:10][n:11][c:12]([O:32][c:26]3[c:25]([F:24])[cH:30][cH:29][cH:28][c:27]3[F:31])[cH:13][c:14]2-[c:15]2[cH:16][cH:17][c:18]([O:21][CH3:22])[cH:19][cH:20]2)[cH:7][cH:8]1"]}
+{"input": "COC1=CC=C(C(=CC#N)C2=CC=C([N+](=O)[O-])C=C2)C=C1OC", "output": "CCOP(=O)(CC#N)OCC.COC1=CC=C(C(=O)C2=CC=C([N+](=O)[O-])C=C2)C=C1OC", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=[C:32]([c:31]1[cH:30][c:29]([O:28][CH3:27])[c:45]([O:46][CH3:47])[cH:44][cH:43]1)[c:34]1[cH:35][cH:36][c:37]([N+:40](=[O:41])[O-:42])[cH:38][cH:39]1.CCOP(=O)(OCC)[CH2:56][C:57]#[N:58]>COC(=O)C=C(c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]>[CH3:27][O:28][c:29]1[cH:30][c:31]([C:32]([c:34]2[cH:35][cH:36][c:37]([N+:40](=[O:41])[O-:42])[cH:38][cH:39]2)=[CH:56][C:57]#[N:58])[cH:43][cH:44][c:45]1[O:46][CH3:47]"]}
+{"input": "CC1=NN=C2C=CC(C3=CC=CC(CC(=O)NC(C)C)=C3)=NN12", "output": "CC(=O)Cl.CC1=NN=C2C=CC(C3=CC=CC(NC(C)C)=C3)=NN12.CCN(C(C)C)C(C)C", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CC(C)N[c:5]1[cH:6][c:7](-[c:11]2[cH:12][cH:13][c:14]3[n:15]([n:16]2)[c:17]([CH3:20])[n:18][n:19]3)[cH:8][cH:9][cH:10]1.CC(C)[N:24]([CH:21]([CH3:22])[CH3:23])[CH2:25][CH3:26].CC(Cl)=[O:32]>ClCCl.O>[c:5]1([CH2:26][C:25]([NH:24][CH:21]([CH3:22])[CH3:23])=[O:32])[cH:6][c:7](-[c:11]2[cH:12][cH:13][c:14]3[n:15]([n:16]2)[c:17]([CH3:20])[n:18][n:19]3)[cH:8][cH:9][cH:10]1"]}
+{"input": "CCCOC1=CC=C2C(=C1)C(C1=CC=C(OC)C=C1O)CC2C1=CC=C2OCOC2=C1", "output": "CCCOC1=CC=C2C(=C1)C(C1=CC=C(OC)C=C1OCOC)C(C(=O)O)C2C1=CC=C2OCOC2=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["COC[O:4][c:5]1[c:6]([CH:13]2[CH:14](C(=O)O)[CH:15]([c:26]3[cH:27][c:28]4[c:29]([cH:30][cH:31]3)[O:32][CH2:33][O:34]4)[c:16]3[cH:17][cH:18][c:19]([O:22][CH2:23][CH2:24][CH3:25])[cH:20][c:21]32)[cH:7][cH:8][c:9]([O:11][CH3:12])[cH:10]1>ClCCl.c1ccncc1.O=S(Cl)Cl.[O-][n+]1ccccc1S>[OH:4][c:5]1[c:6]([CH:13]2[CH2:14][CH:15]([c:26]3[cH:27][c:28]4[c:29]([cH:30][cH:31]3)[O:32][CH2:33][O:34]4)[c:16]3[cH:17][cH:18][c:19]([O:22][CH2:23][CH2:24][CH3:25])[cH:20][c:21]32)[cH:7][cH:8][c:9]([O:11][CH3:12])[cH:10]1", "COC[O:4][c:5]1[c:6]([CH:13]2[CH:14](C(=O)O)[CH:15]([c:26]3[cH:27][c:28]4[c:29]([cH:30][cH:31]3)[O:32][CH2:33][O:34]4)[c:16]3[cH:17][cH:18][c:19]([O:22][CH2:23][CH2:24][CH3:25])[cH:20][c:21]32)[cH:7][cH:8][c:9]([O:11][CH3:12])[cH:10]1>ClCCl.N1C=CC=CC=1.O=S(Cl)Cl.[O-][n+]1ccccc1S>[OH:4][c:5]1[c:6]([CH:13]2[CH2:14][CH:15]([c:26]3[cH:27][c:28]4[c:29]([cH:30][cH:31]3)[O:32][CH2:33][O:34]4)[c:16]3[cH:17][cH:18][c:19]([O:22][CH2:23][CH2:24][CH3:25])[cH:20][c:21]32)[cH:7][cH:8][c:9]([O:11][CH3:12])[cH:10]1"]}
+{"input": "O=C(O)C1=CC(Cl)=C(C(=O)O)C=C1Cl", "output": "O=C([O-])C1=CC(Cl)=C(C(=O)[O-])C=C1Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][c:2]1[c:3]([C:4](=[O:5])[O-:6])[cH:7][c:8]([Cl:14])[c:9]([C:11](=[O:12])[O-:13])[cH:10]1>[N+]([O-])([O-])=O.[Ag+].[Na+].[Na+]>[Cl:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][c:8]([Cl:14])[c:9]([C:11](=[O:12])[OH:13])[cH:10]1"]}
+{"input": "COC(=O)NCCC1=C(N)N=C(N2N=C(CC3=CC=CC=C3F)C3=NC=C(F)C=C32)N=C1N", "output": "CCI.CCOC(C)=O.COC(=O)NC1=C(N)N=C(N2N=C(CC3=CC=CC=C3F)C3=NC=C(F)C=C32)N=C1N.C[Si](C)(C)[N-][Si](C)(C)C", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["COC(=O)N[c:7]1[c:2]([NH2:1])[n:3][c:4](-[n:14]2[n:15][c:16]([CH2:24][c:25]3[c:26]([F:31])[cH:27][cH:28][cH:29][cH:30]3)[c:17]3[n:18][cH:19][c:20]([F:23])[cH:21][c:22]23)[n:5][c:6]1[NH2:13].C[Si](C)(C)[N-:36][Si](C)(C)C.I[CH2:43][CH3:44].C[C:45](=[O:47])[O:48][CH2:49]C>C1COCC1.[Na+]>[NH2:1][c:2]1[n:3][c:4](-[n:14]2[n:15][c:16]([CH2:24][c:25]3[c:26]([F:31])[cH:27][cH:28][cH:29][cH:30]3)[c:17]3[n:18][cH:19][c:20]([F:23])[cH:21][c:22]23)[n:5][c:6]([NH2:13])[c:7]1[CH2:44][CH2:43][NH:36][C:45](=[O:47])[O:48][CH3:49]"]}
+{"input": "CSC1=CC=C(CC2=CC3=C(N=CN([C@H]4CCCC[C@@H]4O)C3=O)C3=CC=NC=C23)C=N1", "output": "C[S-].O=C1C2=CC(CC3=CC=C(Cl)N=C3)=C3C=NC=CC3=C2N=CN1[C@H]1CCCC[C@@H]1O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[c:2]1[cH:3][cH:4][c:5]([CH2:8][c:9]2[cH:10][c:11]3[c:12](=[O:30])[n:13]([C@@H:23]4[C@@H:24]([OH:29])[CH2:25][CH2:26][CH2:27][CH2:28]4)[cH:14][n:15][c:16]3[c:17]3[c:18]2[cH:19][n:20][cH:21][cH:22]3)[cH:6][n:7]1.[CH3:31][S-:32]>CN(C=O)C.C(OCC)(=O)C.[Na+]>[c:2]1([S:32][CH3:31])[cH:3][cH:4][c:5]([CH2:8][c:9]2[cH:10][c:11]3[c:12](=[O:30])[n:13]([C@@H:23]4[C@@H:24]([OH:29])[CH2:25][CH2:26][CH2:27][CH2:28]4)[cH:14][n:15][c:16]3[c:17]3[c:18]2[cH:19][n:20][cH:21][cH:22]3)[cH:6][n:7]1"]}
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+{"input": "COC1=CC=C(CCC2(C3CCCC3)CC(O)=C(SCCC3=CC=CC=N3)C(=O)O2)C=C1Cl", "output": "COC1=CC=C(CCC2(C3CCCC3)CC(=O)C(Cl)C(=O)O2)C=C1Cl.SCCC1=CC=CC=N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[CH:2]1[C:7](=[O:8])[CH2:6][C:5]([CH2:14][CH2:15][C:16]2[CH:21]=[CH:20][C:19]([O:22][CH3:23])=[C:18]([Cl:24])[CH:17]=2)([CH:9]2[CH2:13][CH2:12][CH2:11][CH2:10]2)[O:4][C:3]1=[O:25].[N:26]1[CH:31]=[CH:30][CH:29]=[CH:28][C:27]=1[CH2:32][CH2:33][SH:34]>>[C:2]1([S:34][CH2:33][CH2:32][c:27]2[n:26][cH:31][cH:30][cH:29][cH:28]2)=[C:7]([OH:8])[CH2:6][C:5]([CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13]2)([CH2:14][CH2:15][c:16]2[cH:17][c:18]([Cl:24])[c:19]([O:22][CH3:23])[cH:20][cH:21]2)[O:4][C:3]1=[O:25]"]}
+{"input": "CC1=CC=CC(NC2=CC=CC(C)=N2)=N1", "output": "CC1=CC=CC(Br)=N1.CC1=CC=CC(N)=N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][c:2]1[n:3][c:4]([CH3:8])[cH:5][cH:6][cH:7]1.Br[c:10]1[n:11][c:12]([CH3:16])[cH:13][cH:14][cH:15]1>C1(C)C=CC=CC=1.CC(C)(C)[O-].[Na+]>[NH:1]([c:2]1[n:3][c:4]([CH3:8])[cH:5][cH:6][cH:7]1)[c:10]1[n:11][c:12]([CH3:16])[cH:13][cH:14][cH:15]1", "[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH2:8])[n:7]1.Br[c:10]1[n:11][c:12]([CH3:16])[cH:13][cH:14][cH:15]1>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].C1(C)C=CC=CC=1.CC(C)(C)[O-].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH:8][c:10]2[n:11][c:12]([CH3:16])[cH:13][cH:14][cH:15]2)[n:7]1"]}
+{"input": "CC1=CC=C(C(=O)N[C@@H](CC2CC2)C2=NC=CS2)N=C1OCC1CC1", "output": "O=C(N[C@@H](CC1CC1)C1=NC=CS1)C1=CC=C(C2CCOCC2)C(OCC2CC2)=N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C1C[CH:35]([c:32]2[c:31]([O:41][CH2:42][CH:43]3[CH2:44][CH2:45]3)[n:30][c:29]([C:27]([NH:26][C@@H:20]([CH2:19][CH:16]3[CH2:17][CH2:18]3)[c:21]3[s:22][cH:23][cH:24][n:25]3)=[O:28])[cH:34][cH:33]2)CCO1>Cc1ccc(C(=O)O)nc1OCC1CC1>[CH:16]1([CH2:19][C@@H:20]([c:21]2[s:22][cH:23][cH:24][n:25]2)[NH:26][C:27](=[O:28])[c:29]2[n:30][c:31]([O:41][CH2:42][CH:43]3[CH2:44][CH2:45]3)[c:32]([CH3:35])[cH:33][cH:34]2)[CH2:17][CH2:18]1"]}
+{"input": "O=C(C=CC1=CC=C(Cl)C=C1)C1=CC=CC=N1", "output": "CC(=O)C1=CC=CC=N1.O=CC1=CC=C(Cl)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=O)=[CH:4][CH:3]=1.[C:10]([C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][N:14]=1)(=[O:12])[CH3:11]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH:6]=[CH:11][C:10](=[O:12])[c:13]2[n:14][cH:15][cH:16][cH:17][cH:18]2)[cH:8][cH:9]1"]}
+{"input": "CC1(C)CCOC2=C(C3CC3)C=C(C=O)C=C21", "output": "CC1(C)CCOC2=C(Cl)C=C(C=O)C=C21.F[B-](F)(F)C1CC1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["F[B-](F)(F)[CH:41]1[CH2:42][CH2:43]1.Cl[c:50]1[cH:51][c:52]([CH:62]=[O:63])[cH:53][c:54]2[c:59]1[O:58][CH2:57][CH2:56][C:55]2([CH3:60])[CH3:61]>C1(OC)CC1.CC([O-])=O.CC([O-])=O.[Pd+2].CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.O=C([O-])[O-].[K+].[K+].[K+]>[CH:41]1([c:50]2[cH:51][c:52]([CH:62]=[O:63])[cH:53][c:54]3[c:59]2[O:58][CH2:57][CH2:56][C:55]3([CH3:60])[CH3:61])[CH2:42][CH2:43]1"]}
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+{"input": "CCOC(=O)C1(C)CCN(C2=CC=NC=C2)CC1", "output": "CCOC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.ClC1=CC=NC=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CC(C)(C)O[C:8](=O)[N:5]1[CH2:4][CH2:3][C:2]([CH3:1])([C:15](=[O:16])[O:17][CH2:18][CH3:19])[CH2:7][CH2:6]1.Clc1[cH:23][cH:24][n:25][cH:26][cH:27]1>Cl.O1CCOCC1.Cl.CCN(CC)CC>[CH3:1][C:2]1([C:15](=[O:16])[O:17][CH2:18][CH3:19])[CH2:3][CH2:4][N:5]([c:8]2[cH:23][cH:24][n:25][cH:26][cH:27]2)[CH2:6][CH2:7]1"]}
+{"input": "CCOCOC1=CC2=C(C=C1CN)OCCO2", "output": "CCOCOC1=CC2=C(C=C1CN1C(=O)C3=CC=CC=C3C1=O)OCCO2", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=C1c2ccccc2C(=O)[N:9]1[CH2:8][c:7]1[c:6]([O:5][CH2:4][O:3][CH2:1][CH3:2])[cH:23][c:22]2[c:21]([cH:20]1)[O:27][CH2:26][CH2:25][O:24]2>C(O)C.NN.CCOCC>[CH2:1]([CH3:2])[O:3][CH2:4][O:5][c:6]1[c:7]([CH2:8][NH2:9])[cH:20][c:21]2[c:22]([cH:23]1)[O:24][CH2:25][CH2:26][O:27]2"]}
+{"input": "CC(C)(C)OC(=O)N[C@H](CO)C1=CC=CC(C(F)(F)F)=C1", "output": "C=CC1=CC=CC(C(F)(F)F)=C1.CC(C)(C)OC(N)=O.CC1(C)C(=O)N(Cl)C(=O)N1Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]([NH2:2])([O:3][C:4]([CH3:5])([CH3:6])[CH3:7])=[O:8].CC1(C)C(=O)N(Cl)C(=[O:14])N1Cl.[F:22][C:23]([c:24]1[cH:25][c:26]([CH:27]=[CH2:28])[cH:29][cH:30][cH:31]1)([F:32])[F:33]>C(O)CC.CC[C@H]1[C@H]2C[C@H]([C@H](OC3C4C(=CC=CC=4)C(O[C@H](C4C=CN=C5C=4C=C(OC)C=C5)[C@@H]4N5C[C@H](CC)[C@@H](CC5)C4)=NN=3)C3C=CN=C4C=3C=C(OC)C=C4)N(CC2)C1.[OH-].[Na+].O=S([O-])[O-].[Na+].[Na+]>[C:1]([NH:2][C@@H:27]([c:26]1[cH:25][c:24]([C:23]([F:22])([F:32])[F:33])[cH:31][cH:30][cH:29]1)[CH2:28][OH:14])([O:3][C:4]([CH3:5])([CH3:6])[CH3:7])=[O:8]"]}
+{"input": "CC1=NC(Cl)=CC(OC(C)C)=C1C(=O)OC(C)C", "output": "CC(C)O.CC1=NC(Cl)=CC(Cl)=C1C(=O)OC(C)C", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH:1]([CH3:2])([CH3:3])[OH:4].Cl[c:17]1[c:12]([C:11]([O:10][CH:7]([CH3:8])[CH3:9])=[O:21])[c:13]([CH3:20])[n:14][c:15]([Cl:19])[cH:16]1>C1COCC1.[Cu]I.[Na+]>[CH:1]([CH3:2])([CH3:3])[O:4][c:17]1[c:12]([C:11]([O:10][CH:7]([CH3:8])[CH3:9])=[O:21])[c:13]([CH3:20])[n:14][c:15]([Cl:19])[cH:16]1"]}
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+{"input": "CC1=CC=CC=C1N1CN(CC2=NC=CN2C)C(=O)C12CCN(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)CC2", "output": "CC1=CC=CC=C1N1CNC(=O)C12CCN(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)CC2.CN1C=CN=C1CCl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([F:34])([F:33])[C:3]1[CH:4]=[C:5]([CH:26]=[C:27]([C:29]([F:32])([F:31])[F:30])[CH:28]=1)[C:6]([N:8]1[CH2:25][CH2:24][C:11]2([N:15]([C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=3[CH3:22])[CH2:14][NH:13][C:12]2=[O:23])[CH2:10][CH2:9]1)=[O:7].Cl[CH2:36][C:37]1[N:38]([CH3:42])[CH:39]=[CH:40][N:41]=1>>[F:1][C:2]([c:3]1[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH2:10][C:11]3([C:12](=[O:23])[N:13]([CH2:36][c:37]4[n:38]([CH3:42])[cH:39][cH:40][n:41]4)[CH2:14][N:15]3[c:16]3[c:17]([CH3:22])[cH:18][cH:19][cH:20][cH:21]3)[CH2:24][CH2:25]2)[cH:26][c:27]([C:29]([F:30])([F:31])[F:32])[cH:28]1)([F:33])[F:34]"]}
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+{"input": "ClC1=CC=C(NC2=CC(Cl)=NC=N2)C=C1", "output": "ClC1=CC(Cl)=NC=N1.NC1=CC=C(Cl)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[c:2]1[n:3][cH:4][n:5][c:6]([Cl:8])[cH:7]1.[Cl:9][c:10]1[cH:11][cH:12][c:13]([NH2:14])[cH:15][cH:16]1>CC(O)C.Cl>[c:2]1([NH:14][c:13]2[cH:12][cH:11][c:10]([Cl:9])[cH:16][cH:15]2)[n:3][cH:4][n:5][c:6]([Cl:8])[cH:7]1"]}
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+{"input": "COC1=CC=CC(C2=CN=C(C=O)N2COCC[Si](C)(C)C)=C1", "output": "CN(C)C=O.COC1=CC=CC(C2=CN=CN2COCC[Si](C)(C)C)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:9]2[cH:10][n:11][cH:12][n:13]2[CH2:14][O:15][CH2:16][CH2:17][Si:18]([CH3:19])([CH3:20])[CH3:21])[cH:6][cH:7][cH:8]1.CN(C)[CH:30]=[O:31]>[Li]CCCC>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:9]2[cH:10][n:11][c:12]([CH:30]=[O:31])[n:13]2[CH2:14][O:15][CH2:16][CH2:17][Si:18]([CH3:19])([CH3:20])[CH3:21])[cH:6][cH:7][cH:8]1"]}
+{"input": "NC(=O)C1=CC(OCCN(CC2=CC=CC=C2)C[C@H](O)C2=CC=CC=C2)=CC=C1O", "output": "C1=CC=C([C@@H]2CO2)C=C1.NC(=O)C1=CC(OCCNCC2=CC=CC=C2)=CC=C1O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C@@H:7]2[CH2:9][O:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH2:10]([NH:17][CH2:18][CH2:19][O:20][C:21]1[CH:29]=[C:25]([C:26]([NH2:28])=[O:27])[C:24]([OH:30])=[CH:23][CH:22]=1)[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1>C(O)(C)C>[c:1]1([C@@H:7]([OH:8])[CH2:9][N:17]([CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[CH2:18][CH2:19][O:20][c:21]2[cH:22][cH:23][c:24]([OH:30])[c:25]([C:26](=[O:27])[NH2:28])[cH:29]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1"]}
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+{"input": "OC1CCN(C2=NC=C(C3=NN=NN3)C=N2)CC1", "output": "N#CC1=CN=C(N2CCC(O)CC2)N=C1.[N-]=[N+]=[N-]", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH:2]1[CH2:3][CH2:4][N:5]([c:8]2[n:9][cH:10][c:11]([C:14]#[N:15])[cH:12][n:13]2)[CH2:6][CH2:7]1.[N-:16]=[N+:17]=[N-:18]>CN(C=O)C.[OH-].[Na+].[Na+].[Cl-].[NH4+]>[OH:1][CH:2]1[CH2:3][CH2:4][N:5]([c:8]2[n:9][cH:10][c:11](-[c:14]3[n:15][n:18][n:17][nH:16]3)[cH:12][n:13]2)[CH2:6][CH2:7]1"]}
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+{"input": "CC1=CC=C(S(=O)(=O)OC[C@@H]2CCCO2)C=C1", "output": "CC1=CC=C(S(=O)(=O)Cl)C=C1.OC[C@@H]1CCCO1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([OH:7])[C@H:2]1[O:6][CH2:5][CH2:4][CH2:3]1.[C:8]1([CH3:18])[CH:13]=[CH:12][C:11]([S:14](Cl)(=[O:16])=[O:15])=[CH:10][CH:9]=1>C(Cl)Cl.N1C=CC=CC=1>[CH2:1]([C@@H:2]1[CH2:3][CH2:4][CH2:5][O:6]1)[O:7][S:14]([c:11]1[cH:10][cH:9][c:8]([CH3:18])[cH:13][cH:12]1)(=[O:15])=[O:16]", "[O:1]1[C@H:2]([CH2:6][OH:7])[CH2:3][CH2:4][CH2:5]1.Cl[S:14]([c:11]1[cH:10][cH:9][c:8]([CH3:18])[cH:13][cH:12]1)(=[O:15])=[O:16]>C(Cl)Cl.CCN(CC)CC>[O:1]1[C@H:2]([CH2:6][O:7][S:14]([c:11]2[cH:10][cH:9][c:8]([CH3:18])[cH:13][cH:12]2)(=[O:15])=[O:16])[CH2:3][CH2:4][CH2:5]1"]}
+{"input": "COC(=O)CC1=C(O)C(C)=NN1C", "output": "COC(=O)CC1=C(OCC2=CC=CC=C2)C(C)=NN1C", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C([O:8][C:9]1[C:10]([CH3:20])=[N:11][N:12]([CH3:19])[C:13]=1[CH2:14][C:15]([O:17][CH3:18])=[O:16])C1C=CC=CC=1>CO.[Pd]>[OH:8][c:9]1[c:10]([CH3:20])[n:11][n:12]([CH3:19])[c:13]1[CH2:14][C:15](=[O:16])[O:17][CH3:18]"]}
+{"input": "C=CC(O)(CC)CCC=C(C)CC(C)C", "output": "C=CBr.CCC(=O)CCC=C(C)CC(C)C", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[CH:2]=[CH2:3].[CH3:5][C:6](=[CH:7][CH2:8][CH2:9][C:10]([CH2:11][CH3:12])=[O:13])[CH2:14][CH:15]([CH3:16])[CH3:17]>O1CCCC1.[Mg].O=S(=O)(O)O>[CH:2](=[CH2:3])[C:10]([CH2:9][CH2:8][CH:7]=[C:6]([CH3:5])[CH2:14][CH:15]([CH3:16])[CH3:17])([CH2:11][CH3:12])[OH:13]"]}
+{"input": "NC1=C(Cl)N=C2C=CC=CC2=C1NCC1(O)CCC1", "output": "O=[N+]([O-])C1=C(Cl)N=C2C=CC=CC2=C1NCC1(O)CCC1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[C:11]([N+:12]([O-])=O)=[C:10]([NH:15][CH2:16][C:17]2([OH:21])[CH2:20][CH2:19][CH2:18]2)[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[N:3]=1>[Pt].C(OCC)(=O)C>[Cl:1][c:2]1[n:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10]([NH:15][CH2:16][C:17]2([OH:21])[CH2:18][CH2:19][CH2:20]2)[c:11]1[NH2:12]"]}
+{"input": "CCCCOC(=O)N1CCN(C(=O)[C@@H](N)CCC2=NN=NN2C)CC1", "output": "CCCCOC(=O)N1CCN(C(=O)[C@H](CCC2=NN=NN2C)NC(=O)OC(C)(C)C)CC1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CC(C)(C)OC(=O)[NH:24][C@H:15]([C:14]([N:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][CH2:1][CH2:2][CH2:3][CH3:4])=[O:7])[CH2:13][CH2:12]1)=[O:32])[CH2:16][CH2:17][c:18]1[n:19][n:20][n:21][n:22]1[CH3:23]>ClCCl.O=C(O)C(F)(F)F>[CH2:1]([CH2:2][CH2:3][CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([C:14]([C@H:15]([CH2:16][CH2:17][c:18]2[n:19][n:20][n:21][n:22]2[CH3:23])[NH2:24])=[O:32])[CH2:12][CH2:13]1"]}
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+{"input": "CCCCCCCCCCC1=NC2=C(CCN2C)C(C)=C1Br", "output": "CC1(C)C(=O)N(Br)C(=O)N1Br.CCCCCCCCCCC1=CC(C)=C2CCN(C)C2=N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][N:2]1[C:6]2=[N:7][C:8]([CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH3:21])=[CH:9][C:10]([CH3:11])=[C:5]2[CH2:4][CH2:3]1.[Br:22]N1C(C)(C)C(=O)N(Br)C1=O>C(Cl)(Cl)Cl>[CH3:1][N:2]1[CH2:3][CH2:4][c:5]2[c:6]1[n:7][c:8]([CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH3:21])[c:9]([Br:22])[c:10]2[CH3:11]"]}
+{"input": "CC1=CC=CC=C1C1=CC=C2C=CNC2=C1", "output": "BrC1=CC=C2C=CNC2=C1.CC1=CC=CC=C1B(O)O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:10]=[C:9]2[C:5]([CH:6]=[CH:7][NH:8]2)=[CH:4][CH:3]=1.[CH3:11][C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=1B(O)O>>[c:2]1(-[c:13]2[c:12]([CH3:11])[cH:17][cH:16][cH:15][cH:14]2)[cH:3][cH:4][c:5]2[cH:6][cH:7][nH:8][c:9]2[cH:10]1"]}
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+{"input": "OC1COC2(C[NH2+]C2)C1", "output": "CC(C)(C)OC(=O)N1CC2(CC(O)CO2)C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CC(C)(C)OC(=O)[N:7]1[CH2:6][C:5]2([O:4][CH2:3][CH:2]([OH:1])[CH2:16]2)[CH2:8]1>O1CCOCC1.CC(C)(C)OC(=O)N1CCC2(CC(O)CO2)C1.CC(C)(C)OC(=O)N1CC(=O)C1.Cl>[OH:1][CH:2]1[CH2:3][O:4][C:5]2([CH2:6][NH2+:7][CH2:8]2)[CH2:16]1"]}
+{"input": "C[Si](C)(C)CCOCN(CC(N)=O)S(=O)(=O)C1=CC=CC(I)=C1", "output": "C[Si](C)(C)CCOCCl.NC(=O)CNS(=O)(=O)C1=CC=CC(I)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[I:1][c:2]1[cH:3][c:4]([S:8](=[O:9])(=[O:10])[NH:11][CH2:12][C:13](=[O:14])[NH2:15])[cH:5][cH:6][cH:7]1.Cl[CH2:23][O:22][CH2:21][CH2:20][Si:19]([CH3:18])([CH3:25])[CH3:26]>CN(C=O)C.[Na+].O=P([O-])([O-])[O-]>[I:1][c:2]1[cH:3][c:4]([S:8](=[O:9])(=[O:10])[N:11]([CH2:12][C:13](=[O:14])[NH2:15])[CH2:23][O:22][CH2:21][CH2:20][Si:19]([CH3:18])([CH3:25])[CH3:26])[cH:5][cH:6][cH:7]1"]}
+{"input": "O=C(O[C@@H](CC1=C(Cl)C=[N+]([O-])C=C1Cl)C1=CC=C(OC(F)F)C(OCC2CC2)=C1)[C@@H]1SCCN1C(=O)C1=CC=CC(CNC2=CC=CC=C2)=C1", "output": "NC1=CC=CC=C1.O=CC1=CC=CC(C(=O)N2CCS[C@H]2C(=O)O[C@@H](CC2=C(Cl)C=[N+]([O-])C=C2Cl)C2=CC=C(OC(F)F)C(OCC3CC3)=C2)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=[CH:25][c:21]1[cH:20][c:19]([C:18]([N:17]2[C@H:13]([C:11]([O:10][C@@H:9]([CH2:8][c:7]3[c:2]([Cl:1])[cH:3][n+:4]([O-:44])[cH:5][c:6]3[Cl:43])[c:28]3[cH:29][c:30]([O:38][CH2:39][CH:40]4[CH2:41][CH2:42]4)[c:31]([O:34][CH:35]([F:36])[F:37])[cH:32][cH:33]3)=[O:12])[S:14][CH2:15][CH2:16]2)=[O:27])[cH:24][cH:23][cH:22]1.[NH2:45][c:46]1[cH:47][cH:48][cH:49][cH:50][cH:51]1>C(Cl)Cl.CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>[Cl:1][c:2]1[cH:3][n+:4]([O-:44])[cH:5][c:6]([Cl:43])[c:7]1[CH2:8][C@H:9]([O:10][C:11](=[O:12])[C@@H:13]1[S:14][CH2:15][CH2:16][N:17]1[C:18]([c:19]1[cH:20][c:21]([CH2:25][NH:45][c:46]2[cH:47][cH:48][cH:49][cH:50][cH:51]2)[cH:22][cH:23][cH:24]1)=[O:27])[c:28]1[cH:29][c:30]([O:38][CH2:39][CH:40]2[CH2:41][CH2:42]2)[c:31]([O:34][CH:35]([F:36])[F:37])[cH:32][cH:33]1"]}
+{"input": "CN1N=NN(C2=CC(NC3=NC=C(C#N)C(N[C@@H]4C[C@@H]5CCCN5C(C)(C)C4)=N3)=C(F)C=C2O)C1=O", "output": "CC1(C)C[C@H](NC2=NC(Cl)=NC=C2C#N)C[C@@H]2CCCN21.CN1N=NN(C2=CC(N)=C(F)C=C2O)C1=O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][c:2]1[c:3]([F:16])[cH:4][c:5]([OH:15])[c:6](-[n:8]2[n:9][n:10][n:11]([CH3:14])[c:12]2=[O:13])[cH:7]1.Cl[c:18]1[n:19][cH:20][c:21]([C:36]#[N:37])[c:22]([NH:24][C@H:25]2[CH2:26][C:27]([CH3:34])([CH3:35])[N:28]3[CH2:29][CH2:30][CH2:31][C@H:32]3[CH2:33]2)[n:23]1>CC(O)C.O=S(=O)(O)c1ccccc1>[NH:1]([c:2]1[c:3]([F:16])[cH:4][c:5]([OH:15])[c:6](-[n:8]2[n:9][n:10][n:11]([CH3:14])[c:12]2=[O:13])[cH:7]1)[c:18]1[n:19][cH:20][c:21]([C:36]#[N:37])[c:22]([NH:24][C@H:25]2[CH2:26][C:27]([CH3:34])([CH3:35])[N:28]3[CH2:29][CH2:30][CH2:31][C@H:32]3[CH2:33]2)[n:23]1"]}
+{"input": "C1=CC=C(CCCN2CCN(CC3CO3)CC2)C=C1", "output": "C1=CC=C(CCCN2CCNCC2)C=C1.O=[N+]([O-])C1=CC=CC(S(=O)(=O)OCC2CO2)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH2:7][CH2:8][CH2:9][N:10]2[CH2:15][CH2:14][NH:13][CH2:12][CH2:11]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[O:16]1[CH2:18][CH:17]1[CH2:19]OS(C1C=CC=C([N+]([O-])=O)C=1)(=O)=O>>[c:1]1([CH2:7][CH2:8][CH2:9][N:10]2[CH2:11][CH2:12][N:13]([CH2:19][CH:17]3[O:16][CH2:18]3)[CH2:14][CH2:15]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1"]}
+{"input": "C[C@@H]([C@@H](CC1CCC(C2=CC=CC=C2)CC1)C(=O)N[C@H](C(=O)NC1=NC=CS1)C(C)(C)C)N(O)C=O", "output": "C[C@@H]([C@@H](CC1CCC(C2=CC=CC=C2)CC1)C(=O)N[C@H](C(=O)NC1=NC=CS1)C(C)(C)C)N(C=O)OC1CCCCO1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]([CH3:42])([CH3:41])[C@H:3]([NH:12][C:13](=[O:40])[C@H:14]([CH2:27][CH:28]1[CH2:33][CH2:32][CH:31]([C:34]2[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=2)[CH2:30][CH2:29]1)[C@@H:15]([N:17]([CH:25]=[O:26])[O:18]C1CCCCO1)[CH3:16])[C:4](=[O:11])[NH:5][C:6]1[S:7][CH:8]=[CH:9][N:10]=1>C(O)(=O)C>[CH3:1][C:2]([C@@H:3]([C:4]([NH:5][c:6]1[s:7][cH:8][cH:9][n:10]1)=[O:11])[NH:12][C:13]([C@@H:14]([C@H:15]([CH3:16])[N:17]([OH:18])[CH:25]=[O:26])[CH2:27][CH:28]1[CH2:29][CH2:30][CH:31]([c:34]2[cH:35][cH:36][cH:37][cH:38][cH:39]2)[CH2:32][CH2:33]1)=[O:40])([CH3:41])[CH3:42]"]}
+{"input": "N#CC(C(=O)CCC(F)F)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1", "output": "N#CC(C(=O)C(N)CC(F)F)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["N[CH:32]([C:33]([C:34]([C:35]#[N:36])=[P:37]([c:38]1[cH:39][cH:40][cH:41][cH:42][cH:43]1)([c:44]1[cH:45][cH:46][cH:47][cH:48][cH:49]1)[c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1)=[O:56])[CH2:57][CH:58]([F:59])[F:60]>ClCCl.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.ClCCCl.On1nnc2ccccc21>[CH2:32]([C:33]([C:34]([C:35]#[N:36])=[P:37]([c:38]1[cH:39][cH:40][cH:41][cH:42][cH:43]1)([c:44]1[cH:45][cH:46][cH:47][cH:48][cH:49]1)[c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1)=[O:56])[CH2:57][CH:58]([F:59])[F:60]"]}
+{"input": "CCCCCCCCCCCCCCCCCCOC1=C(OCCCCCCCCCCCCCCCCCC)C(OCCCCCCCCCCCCCCCCCC)=CC(COC2=C(OCC3=CC(OCCCCCCCCCCCCCCCCCC)=C(OCCCCCCCCCCCCCCCCCC)C(OCCCCCCCCCCCCCCCCCC)=C3)C(OCC3=CC(OCCCCCCCCCCCCCCCCCC)=C(OCCCCCCCCCCCCCCCCCC)C(OCCCCCCCCCCCCCCCCCC)=C3)=CC(CO)=C2)=C1", "output": "CCCCCCCCCCCCCCCCCCOC1=C(OCCCCCCCCCCCCCCCCCC)C(OCCCCCCCCCCCCCCCCCC)=CC(COC2=C(OCC3=CC(OCCCCCCCCCCCCCCCCCC)=C(OCCCCCCCCCCCCCCCCCC)C(OCCCCCCCCCCCCCCCCCC)=C3)C(OCC3=CC(OCCCCCCCCCCCCCCCCCC)=C(OCCCCCCCCCCCCCCCCCC)C(OCCCCCCCCCCCCCCCCCC)=C3)=CC(C(=O)OC)=C2)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CO[C:28]([c:27]1[cH:26][c:25]([O:24][CH2:23][c:22]2[cH:21][c:20]([O:19][CH2:1][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][CH3:18])[c:167]([O:168][CH2:169][CH2:170][CH2:171][CH2:172][CH2:173][CH2:174][CH2:175][CH2:176][CH2:177][CH2:178][CH2:179][CH2:180][CH2:181][CH2:182][CH2:183][CH2:184][CH2:185][CH3:186])[c:166]([O:187][CH2:188][CH2:189][CH2:190][CH2:191][CH2:192][CH2:193][CH2:194][CH2:195][CH2:196][CH2:197][CH2:198][CH2:199][CH2:200][CH2:201][CH2:202][CH2:203][CH2:204][CH3:205])[cH:165]2)[c:34]([O:35][CH2:36][c:37]2[cH:38][c:39]([O:81][CH2:82][CH2:83][CH2:84][CH2:85][CH2:86][CH2:87][CH2:88][CH2:89][CH2:90][CH2:91][CH2:92][CH2:93][CH2:94][CH2:95][CH2:96][CH2:97][CH2:98][CH3:99])[c:40]([O:62][CH2:63][CH2:64][CH2:65][CH2:66][CH2:67][CH2:68][CH2:69][CH2:70][CH2:71][CH2:72][CH2:73][CH2:74][CH2:75][CH2:76][CH2:77][CH2:78][CH2:79][CH3:80])[c:41]([O:43][CH2:44][CH2:45][CH2:46][CH2:47][CH2:48][CH2:49][CH2:50][CH2:51][CH2:52][CH2:53][CH2:54][CH2:55][CH2:56][CH2:57][CH2:58][CH2:59][CH2:60][CH3:61])[cH:42]2)[c:33]([O:100][CH2:101][c:102]2[cH:103][c:104]([O:146][CH2:147][CH2:148][CH2:149][CH2:150][CH2:151][CH2:152][CH2:153][CH2:154][CH2:155][CH2:156][CH2:157][CH2:158][CH2:159][CH2:160][CH2:161][CH2:162][CH2:163][CH3:164])[c:105]([O:127][CH2:128][CH2:129][CH2:130][CH2:131][CH2:132][CH2:133][CH2:134][CH2:135][CH2:136][CH2:137][CH2:138][CH2:139][CH2:140][CH2:141][CH2:142][CH2:143][CH2:144][CH3:145])[c:106]([O:108][CH2:109][CH2:110][CH2:111][CH2:112][CH2:113][CH2:114][CH2:115][CH2:116][CH2:117][CH2:118][CH2:119][CH2:120][CH2:121][CH2:122][CH2:123][CH2:124][CH2:125][CH3:126])[cH:107]2)[cH:32]1)=[O:29]>COC1CCCC1.[Al+3].[Li+].Cl>[CH2:1]([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][CH3:18])[O:19][c:20]1[cH:21][c:22]([CH2:23][O:24][c:25]2[cH:26][c:27]([CH2:28][OH:29])[cH:32][c:33]([O:100][CH2:101][c:102]3[cH:103][c:104]([O:146][CH2:147][CH2:148][CH2:149][CH2:150][CH2:151][CH2:152][CH2:153][CH2:154][CH2:155][CH2:156][CH2:157][CH2:158][CH2:159][CH2:160][CH2:161][CH2:162][CH2:163][CH3:164])[c:105]([O:127][CH2:128][CH2:129][CH2:130][CH2:131][CH2:132][CH2:133][CH2:134][CH2:135][CH2:136][CH2:137][CH2:138][CH2:139][CH2:140][CH2:141][CH2:142][CH2:143][CH2:144][CH3:145])[c:106]([O:108][CH2:109][CH2:110][CH2:111][CH2:112][CH2:113][CH2:114][CH2:115][CH2:116][CH2:117][CH2:118][CH2:119][CH2:120][CH2:121][CH2:122][CH2:123][CH2:124][CH2:125][CH3:126])[cH:107]3)[c:34]2[O:35][CH2:36][c:37]2[cH:38][c:39]([O:81][CH2:82][CH2:83][CH2:84][CH2:85][CH2:86][CH2:87][CH2:88][CH2:89][CH2:90][CH2:91][CH2:92][CH2:93][CH2:94][CH2:95][CH2:96][CH2:97][CH2:98][CH3:99])[c:40]([O:62][CH2:63][CH2:64][CH2:65][CH2:66][CH2:67][CH2:68][CH2:69][CH2:70][CH2:71][CH2:72][CH2:73][CH2:74][CH2:75][CH2:76][CH2:77][CH2:78][CH2:79][CH3:80])[c:41]([O:43][CH2:44][CH2:45][CH2:46][CH2:47][CH2:48][CH2:49][CH2:50][CH2:51][CH2:52][CH2:53][CH2:54][CH2:55][CH2:56][CH2:57][CH2:58][CH2:59][CH2:60][CH3:61])[cH:42]2)[cH:165][c:166]([O:187][CH2:188][CH2:189][CH2:190][CH2:191][CH2:192][CH2:193][CH2:194][CH2:195][CH2:196][CH2:197][CH2:198][CH2:199][CH2:200][CH2:201][CH2:202][CH2:203][CH2:204][CH3:205])[c:167]1[O:168][CH2:169][CH2:170][CH2:171][CH2:172][CH2:173][CH2:174][CH2:175][CH2:176][CH2:177][CH2:178][CH2:179][CH2:180][CH2:181][CH2:182][CH2:183][CH2:184][CH2:185][CH3:186]"]}
+{"input": "CCOC(=O)CN1C=CC2=C(/C=C/CN3C=C(C(C4=CC=CC=C4)C4=CC=CC=C4)C=CC3=O)C=CC=C21", "output": "CCOC(=O)CBr.O=C1C=CC(C(C2=CC=CC=C2)C2=CC=CC=C2)=CN1C/C=C/C1=CC=CC2=C1C=CN2", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[c:1]1([CH:7]([c:8]2[cH:9][cH:10][c:11](=[O:26])[n:12]([CH2:14]/[CH:15]=[CH:16]/[c:17]3[c:18]4[cH:19][cH:20][nH:21][c:22]4[cH:23][cH:24][cH:25]3)[cH:13]2)[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1.Br[CH2:40][C:41](=[O:42])[O:43][CH2:44][CH3:45]>[Cl-].C([N+](CC)(CC)CC)C1C=CC=CC=1.CC(=O)CC.CCOC(C)=O.O=C([O-])[O-].[K+].[K+]>[c:1]1([CH:7]([c:8]2[cH:9][cH:10][c:11](=[O:26])[n:12]([CH2:14]/[CH:15]=[CH:16]/[c:17]3[c:18]4[cH:19][cH:20][n:21]([CH2:40][C:41](=[O:42])[O:43][CH2:44][CH3:45])[c:22]4[cH:23][cH:24][cH:25]3)[cH:13]2)[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1"]}
+{"input": "CC(C)CN1C(N)=C(N=O)C(=O)N(C)C1=S", "output": "CC(C)CN1C(N)=CC(=O)N(C)C1=S.O=N[O-]", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=[N:1][O-:3].[NH2:5][c:6]1[cH:7][c:8](=[O:18])[n:9]([CH3:17])[c:10](=[S:16])[n:11]1[CH2:12][CH:13]([CH3:14])[CH3:15]>O.C(O)C.[Na+].Cl>[N:1](=[O:3])[c:7]1[c:6]([NH2:5])[n:11]([CH2:12][CH:13]([CH3:14])[CH3:15])[c:10](=[S:16])[n:9]([CH3:17])[c:8]1=[O:18]"]}
+{"input": "CC1=CC=CC(C(=NO)C2=CC=C(Cl)C=C2)=C1O", "output": "CC1=CC=CC(C(=O)C2=CC=C(Cl)C=C2)=C1O.NO.[OH-]", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=[C:4]([c:3]1[c:2]([OH:1])[c:16]([CH3:17])[cH:15][cH:14][cH:13]1)[c:6]1[cH:7][cH:8][c:9]([Cl:12])[cH:10][cH:11]1.[OH-:18].O[NH2:21]>C(O)C.O.[K+].Cl.Cl>[OH:1][c:2]1[c:3]([C:4]([c:6]2[cH:7][cH:8][c:9]([Cl:12])[cH:10][cH:11]2)=[N:21][OH:18])[cH:13][cH:14][cH:15][c:16]1[CH3:17]", "O=[C:4]([c:3]1[c:2]([OH:1])[c:16]([CH3:17])[cH:15][cH:14][cH:13]1)[c:6]1[cH:7][cH:8][c:9]([Cl:12])[cH:10][cH:11]1.[OH-:18].O[NH2:21]>C(O)C.O.[K+].Cl>[OH:1][c:2]1[c:3]([C:4]([c:6]2[cH:7][cH:8][c:9]([Cl:12])[cH:10][cH:11]2)=[N:21][OH:18])[cH:13][cH:14][cH:15][c:16]1[CH3:17]"]}
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+{"input": "COC(=O)C1=C(N)C(Br)=CC2=C1CCCC2", "output": "BrBr.COC(=O)C1=C(N)C=CC2=CC=CC=C12", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:11]=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3]=1[C:12]([O:14][CH3:15])=[O:13].[Br:16]Br>C(Cl)(Cl)Cl.CN(C=O)C>[NH2:1][c:2]1[c:3]([C:12](=[O:13])[O:14][CH3:15])[c:4]2[c:9]([cH:10][c:11]1[Br:16])[CH2:8][CH2:7][CH2:6][CH2:5]2"]}
+{"input": "CNC[C@@H](C)OC1=CC=CC2=NC=NC(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C12", "output": "C=CCN(C)C[C@@H](C)OC1=CC=CC2=NC=NC(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C12", "task": "retrosynthesis", "split": "test", "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][CH2:26][C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][N:28]=3)=[C:21]([Cl: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]>[CH3:1][NH:4][CH2:5][C@H:6]([O:7][c:8]1[c:9]2[c:10]([NH:18][c:19]3[cH:20][c:21]([Cl:33])[c:22]([O:25][CH2:26][c:27]4[n:28][cH:29][cH:30][cH:31][cH:32]4)[cH:23][cH:24]3)[n:11][cH:12][n:13][c:14]2[cH:15][cH:16][cH:17]1)[CH3:34]"]}
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+{"input": "CC1=CC=CC2=C1C=C(C(=O)NCC1CCN(C(C)C(=O)OC(C)(C)C)CC1)C(=O)N2C(C)C", "output": "CC(Br)C(=O)OC(C)(C)C.CC1=CC=CC2=C1C=C(C(=O)NCC1CCNCC1)C(=O)N2C(C)C", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH:2]([CH3:3])([CH3:4])[n:5]1[c:6](=[O:26])[c:7]([C:16](=[O:17])[NH:18][CH2:19][CH:20]2[CH2:21][CH2:22][NH:23][CH2:24][CH2:25]2)[cH:8][c:9]2[c:10]([CH3:15])[cH:11][cH:12][cH:13][c:14]12.Br[CH:28]([C:29](=[O:30])[O:31][C:32]([CH3:33])([CH3:34])[CH3:35])[CH3:36]>O1CCCC1.Cl.CCN(CC)CC.O=C([O-])O.[Na+]>[CH:2]([CH3:3])([CH3:4])[n:5]1[c:6](=[O:26])[c:7]([C:16](=[O:17])[NH:18][CH2:19][CH:20]2[CH2:21][CH2:22][N:23]([CH:28]([C:29](=[O:30])[O:31][C:32]([CH3:33])([CH3:34])[CH3:35])[CH3:36])[CH2:24][CH2:25]2)[cH:8][c:9]2[c:10]([CH3:15])[cH:11][cH:12][cH:13][c:14]12"]}
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+{"input": "CCCCOC1=NC(C2=NN(C(C)C)C(=O)C=C2)=C(C2=CC=CC=C2)N=C1N", "output": "CC(C)N1N=C(C2=NC(S(C)(=O)=O)=C(N)N=C2C2=CC=CC=C2)C=CC1=O.CCCCO", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH2:3]([CH2:4][CH2:5][CH3:6])[OH:7].CS(=O)(=O)[c:14]1[c:9]([NH2:8])[n:10][c:11](-[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[c:12](-[c:19]2[cH:20][cH:21][c:22](=[O:28])[n:23]([CH:25]([CH3:26])[CH3:27])[n:24]2)[n:13]1>CCCCCC.[Na+].Cl>[CH2:3]([CH2:4][CH2:5][CH3:6])[O:7][c:14]1[c:9]([NH2:8])[n:10][c:11](-[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[c:12](-[c:19]2[cH:20][cH:21][c:22](=[O:28])[n:23]([CH:25]([CH3:26])[CH3:27])[n:24]2)[n:13]1"]}
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+{"input": "CC(C)CCOS(C)(=O)=S", "output": "CC(C)CCBr.CS(=O)([O-])=S", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][CH2:3][CH:4]([CH3:5])[CH3:6].[CH3:7][S:8](=[O:9])([O-:10])=[S:11]>CN(C=O)C.[Na+].O>[CH2:2]([CH2:3][CH:4]([CH3:5])[CH3:6])[O:10][S:8]([CH3:7])(=[O:9])=[S:11]"]}
+{"input": "COC1=CC=C(CNC(=O)C2=C(C)C=CC=C2Cl)C=C1", "output": "CC1=CC=CC(Cl)=C1C(=O)Cl.COC1=CC=C(CN)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:9][NH2:10])[cH:7][cH:8]1.Cl[C:14]([c:13]1[c:12]([Cl:11])[cH:20][cH:19][cH:18][c:17]1[CH3:21])=[O:15]>C(Cl)Cl.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:9][NH:10][C:14]([c:13]2[c:12]([Cl:11])[cH:20][cH:19][cH:18][c:17]2[CH3:21])=[O:15])[cH:7][cH:8]1"]}
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+{"input": "CC1CC=C(C2=C(CO)C(Cl)=NS2)CC1", "output": "CCOC(=O)C1=C(C2=CCC(C)CC2)SN=C1Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CCO[C:7]([c:6]1[c:2]([Cl:1])[n:3][s:4][c:5]1[C:12]1=[CH:13][CH2:14][CH:15]([CH3:18])[CH2:16][CH2:17]1)=[O:8]>C1(C)C=CC=CC=1.CC(C)C[AlH]CC(C)C>[Cl:1][c:2]1[n:3][s:4][c:5]([C:12]2=[CH:13][CH2:14][CH:15]([CH3:18])[CH2:16][CH2:17]2)[c:6]1[CH2:7][OH:8]"]}
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+{"input": "NC(=O)C1=CC=CC2=C1C1=C(O)C=CC=C1N2CC1=CC=CC2=CC=CC=C12", "output": "COC(=O)C1=CC=CC2=C1C1=C(O)C=CC=C1N2CC1=CC=CC2=CC=CC=C12.[NH4+]", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C[O:28][C:26](=O)[c:17]1[cH:16][cH:15][cH:14][c:13]2[n:12]([CH2:11][c:1]3[cH:2][cH:3][cH:4][c:5]4[cH:6][cH:7][cH:8][cH:9][c:10]34)[c:24]3[c:19]([c:18]21)[c:20]([OH:25])[cH:21][cH:22][cH:23]3.[NH4+:32]>C1COCC1.C(OCC)(=O)C.Cl.[OH-]>[c:1]1([CH2:11][n:12]2[c:13]3[cH:14][cH:15][cH:16][c:17]([C:26](=[O:28])[NH2:32])[c:18]3[c:19]3[c:20]([OH:25])[cH:21][cH:22][cH:23][c:24]23)[cH:2][cH:3][cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]12"]}
+{"input": "O=C(O)C1CCN(C2=CC=C(Br)C=C2)C1=O", "output": "NC1=CC=C(Br)C=C1.O=C(O)C1(C(=O)O)CC1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:7]([OH:9])=[O:8])([C:4](O)=[O:5])[CH2:3][CH2:2]1.[Br:10][C:11]1[CH:17]=[CH:16][C:14]([NH2:15])=[CH:13][CH:12]=1>C(#N)C>[CH:1]1([C:7](=[O:8])[OH:9])[CH2:2][CH2:3][N:15]([c:14]2[cH:13][cH:12][c:11]([Br:10])[cH:17][cH:16]2)[C:4]1=[O:5]"]}
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+{"input": "CCCCCCC1=CC2=CC=C([C@H]3CC[C@]4(COC(=O)N4)C3)C=C2CC1", "output": "CCCCCC[Mg]Br.O=C1N[C@@]2(CC[C@H](C3=CC=C4C=C(OS(=O)(=O)C(F)(F)F)CCC4=C3)C2)CO1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=S(=O)(O[C:7]1=[CH:8][c:9]2[cH:10][cH:11][c:12]([C@@H:17]3[CH2:18][C@@:19]4([CH2:20][O:21][C:22](=[O:24])[NH:23]4)[CH2:25][CH2:26]3)[cH:13][c:14]2[CH2:15][CH2:16]1)C(F)(F)F.Br[Mg][CH2:46][CH2:47][CH2:48][CH2:49][CH2:50][CH3:51]>C1COCC1.CN1CCCC1=O.C[Si](C)(C)[N-][Si](C)(C)C.[Li+].CCOCC>[C:7]1([CH2:46][CH2:47][CH2:48][CH2:49][CH2:50][CH3:51])=[CH:8][c:9]2[cH:10][cH:11][c:12]([C@@H:17]3[CH2:18][C@@:19]4([CH2:20][O:21][C:22](=[O:24])[NH:23]4)[CH2:25][CH2:26]3)[cH:13][c:14]2[CH2:15][CH2:16]1"]}
+{"input": "C[C@H](OCC(=O)NCC(F)(F)C(F)(F)F)C1=CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C", "output": "C[C@H](O)C1=CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.O=C(CBr)NCC(F)(F)C(F)(F)F", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CC(C)(C)[Si](C)(C)[O:8][C@H:9]1[CH2:10][C@H:11]([O:31][Si](C)(C)C(C)(C)C)[CH2:12][C:13]2=[CH:14][CH:15]=[C:16]3[C@@H:17]4[CH2:18][CH:19]=[C:20]([C@H:21]([CH3:22])[OH:23])[C@@:24]4([CH3:30])[CH2:25][CH2:26][C@@H:27]3[C@@:28]12[CH3:29].Br[CH2:50][C:51](=[O:52])[NH:53][CH2:54][C:55]([C:56]([F:57])([F:58])[F:59])([F:60])[F:61]>O1CCCC1.C1(C)C=CC=CC=1.C(OCC)(=O)C.C[Si](C)(C)[N-][Si](C)(C)C.[K+].[Cl-].[NH4+]>[OH:8][C@H:9]1[CH2:10][C@H:11]([OH:31])[CH2:12][C:13]2=[CH:14][CH:15]=[C:16]3[C@@H:17]4[CH2:18][CH:19]=[C:20]([C@H:21]([CH3:22])[O:23][CH2:50][C:51](=[O:52])[NH:53][CH2:54][C:55]([C:56]([F:57])([F:58])[F:59])([F:60])[F:61])[C@@:24]4([CH3:30])[CH2:25][CH2:26][C@@H:27]3[C@@:28]12[CH3:29]"]}
+{"input": "CC(OC1=CC(C2=CN(CC3(O)CCN(C(=O)OC(C)(C)C)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "output": "CC(C)(C)OC(=O)N1CCC(O)(CN2C=C(B3OC(C)(C)C(C)(C)O3)C=N2)CC1.CC(OC1=CC(I)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CC1(C)OB([c:19]2[cH:18][n:17][n:16]([CH2:15][C:2]3([OH:1])[CH2:3][CH2:4][N:5]([C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14])[CH2:6][CH2:7]3)[cH:20]2)OC1(C)C.I[c:46]1[cH:45][n:44][c:43]([NH2:49])[c:42]([O:41][CH:39]([c:32]2[c:31]([Cl:30])[c:36]([F:37])[cH:35][cH:34][c:33]2[Cl:38])[CH3:40])[cH:47]1>COCCOC.O=C([O-])[O-].[Na+].[Na+]>[OH:1][C:2]1([CH2:15][n:16]2[n:17][cH:18][c:19](-[c:46]3[cH:45][n:44][c:43]([NH2:49])[c:42]([O:41][CH:39]([c:32]4[c:31]([Cl:30])[c:36]([F:37])[cH:35][cH:34][c:33]4[Cl:38])[CH3:40])[cH:47]3)[cH:20]2)[CH2:3][CH2:4][N:5]([C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14])[CH2:6][CH2:7]1"]}
+{"input": "CC(C)(C)C1=NC(N2CCC[C@H]2CN)=C2N=NN(CC3=CC=CC=C3Cl)C2=N1", "output": "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", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O1[CH2:24][CH2:23][N:22]([c:7]2[n:6][c:5]([C:1]([CH3:2])([CH3:3])[CH3:4])[n:10][c:9]3[c:8]2[n:13][n:12][n:11]3[CH2:14][c:15]2[c:16]([Cl:21])[cH:17][cH:18][cH:19][cH:20]2)[CH2:27][CH2:26]1.CC(C)(C)[c:32]1nc2c(nnn2Cc2ccccc2Cl)c(Cl)[n:33]1>NC[C@@H]1CCCN1>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[n:6][c:7]([N:22]2[C@H:23]([CH2:32][NH2:33])[CH2:24][CH2:26][CH2:27]2)[c:8]2[c:9]([n:10]1)[n:11]([CH2:14][c:15]1[c:16]([Cl:21])[cH:17][cH:18][cH:19][cH:20]1)[n:12][n:13]2"]}
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+{"input": "CCOC1=CC=C2N=C(CC3=CC=CC=C3)N=C2C1=C=O", "output": "CC(=O)O.CCC1=C(C(=O)[O-])C=CC(NC(=O)CC2=CC=CC=C2)=C1[N+](=O)[O-].CCO", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[C:5]([CH2:23]C)=[C:6]([CH:10]=[CH:11][C:12]=1[NH:13][C:14](=O)[CH2:15][C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1)C([O-])=O)([O-])=O.[CH2:25]([OH:27])[CH3:26].C(O)(=[O:30])C>[Fe]>[N:1]1=[c:4]2[c:5](=[C:23]=[O:30])[c:6]([O:27][CH2:25][CH3:26])[cH:10][cH:11][c:12]2[N:13]=[C:14]1[CH2:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1"]}
+{"input": "CCOC(=O)C1CCCC2=C1C1=C(OC)C=CC=C1N2CCF", "output": "CCOC(=O)C1CCCC2=C1C1=C(OC)C=CC(Cl)=C1N2CCF", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[c:13]1[c:12]2[n:11]([CH2:22][CH2:23][F:24])[c:10]3[c:18]([c:17]2[c:16]([O:19][CH3:20])[cH:15][cH:14]1)[CH:6]([C:4]([O:3][CH2:1][CH3:2])=[O:5])[CH2:7][CH2:8][CH2:9]3>CO.[Pd].CCN(CC)CC>[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][c:10]2[n:11]([CH2:22][CH2:23][F:24])[c:12]3[cH:13][cH:14][cH:15][c:16]([O:19][CH3:20])[c:17]3[c:18]21"]}
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+{"input": "CCCCN(CCCC)C1=NC(C2=CC=C(C(C)(C)C)C=C2)=CS1", "output": "CCCCN(CCCC)C(=S)NC(=O)C1=CC=C(C(C)(C)C)C=C1.O=C(O)CCl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=[C:9]([NH:8][C:6]([N:5]([CH2:1][CH2:2][CH2:3][CH3:4])[CH2:21][CH2:22][CH2:23][CH3:24])=[S:7])[c:10]1[cH:11][cH:12][c:13]([C:16]([CH3:17])([CH3:18])[CH3:19])[cH:14][cH:15]1.O=C(O)[CH2:28]Cl>O.[OH-].[Na+]>[CH2:1]([CH2:2][CH2:3][CH3:4])[N:5]([c:6]1[s:7][cH:28][c:9](-[c:10]2[cH:11][cH:12][c:13]([C:16]([CH3:17])([CH3:18])[CH3:19])[cH:14][cH:15]2)[n:8]1)[CH2:21][CH2:22][CH2:23][CH3:24]"]}
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+{"input": "O=C(O)C1CSC(C2=CC=C(O)C=C2O)=N1", "output": "N#CC1=CC=C(O)C=C1O.N[C@@H](CS)C(=O)O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[OH:11][c:12]1[c:13]([C:14]#[N:15])[cH:16][cH:17][c:18]([OH:20])[cH:19]1.N[C@@H:24]([CH2:25][SH:26])[C:27](=[O:28])[OH:29]>CO.O=P([O-])([O-])[O-].O=C([O-])O.[Na+].O.Cl>[OH:11][c:12]1[c:13]([C:14]2=[N:15][CH:24]([C:27](=[O:28])[OH:29])[CH2:25][S:26]2)[cH:16][cH:17][c:18]([OH:20])[cH:19]1"]}
+{"input": "O=C(O)[C@H]1CSC(C2=CC=C(O)C=C2O)=N1", "output": "N#CC1=CC=C(O)C=C1O.N[C@H](CS)C(=O)O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:3][C@H:4]([CH2:5][SH:6])[C:7](=[O:8])[OH:9].N#[C:13][c:12]1[c:11]([OH:10])[cH:18][c:17]([OH:19])[cH:16][cH:15]1>CO.O.Cl.O=P([O-])([O-])[O-].O=C([O-])O.[Na+]>[N:3]1=[C:13]([c:12]2[c:11]([OH:10])[cH:18][c:17]([OH:19])[cH:16][cH:15]2)[S:6][CH2:5][C@@H:4]1[C:7](=[O:8])[OH:9]"]}
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+{"input": "O=C(O)C1CCOC2=CC(F)=CC=C21", "output": "CC(=O)O.C[Si](C)(C)OC1(C#N)CCOC2=CC(F)=CC=C21", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:11]=[C:10]2[C:5](C(O[Si](C)(C)C)(C#N)[CH2:7][CH2:8][O:9]2)=[CH:4][CH:3]=1.[C:19]([OH:22])(=[O:21])[CH3:20]>Cl.O.C(OCC)(=O)C>[F:1][c:2]1[cH:3][cH:4][c:5]2[c:10]([cH:11]1)[O:9][CH2:8][CH2:7][CH:20]2[C:19](=[O:21])[OH:22]"]}
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+{"input": "COC(=O)C1=CN=C2C=CC(C3=CN=C4C=CC=CC4=C3)=NC2=C1NC1CCN(C(=O)OCC2=CC=CC=C2)CC1", "output": "CCOC(=O)C1=CN=C2C=CC(C3=CN=C4C=CC=CC4=C3)=NC2=C1Cl.NC1CCN(C(=O)OCC2=CC=CC=C2)CC1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C[CH2:25][O:24][C:22]([c:3]1[c:2](Cl)[c:11]2[c:6]([n:5][cH:4]1)[cH:7][cH:8][c:9](-[c:12]1[cH:13][n:14][c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]3[cH:21]1)[n:10]2)=[O:23].[NH2:27][CH:28]1[CH2:29][CH2:30][N:31]([C:34](=[O:35])[O:36][CH2:37][c:38]2[cH:39][cH:40][cH:41][cH:42][cH:43]2)[CH2:32][CH2:33]1>CN(C)C(=O)C.O=C([O-])[O-].[K+].[K+]>[c:2]1([NH:27][CH:28]2[CH2:29][CH2:30][N:31]([C:34](=[O:35])[O:36][CH2:37][c:38]3[cH:39][cH:40][cH:41][cH:42][cH:43]3)[CH2:32][CH2:33]2)[c:3]([C:22](=[O:23])[O:24][CH3:25])[cH:4][n:5][c:6]2[cH:7][cH:8][c:9](-[c:12]3[cH:13][n:14][c:15]4[cH:16][cH:17][cH:18][cH:19][c:20]4[cH:21]3)[n:10][c:11]12"]}
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+{"input": "CCC[C@@H](C)OC1=NC(N)=C2N=C(OC)N(CCC3CCOC(C)(C)C3)C2=N1", "output": "CC1(C)CC(CCBr)CCO1.CCC[C@@H](C)OC1=NC2=NC(OC)=NC2=C(N)N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:8][C@H:9]([CH2:10][CH2:11][CH3:12])[O:13][c:14]1[nH:15][c:16]([NH2:25])[c:17]2[n:18][c:19]([O:23][CH3:24])[n:20][c:21]-2[n:22]1.Br[CH2:33][CH2:34][CH:35]1[CH2:36][C:37]([CH3:41])([CH3:42])[O:38][CH2:39][CH2:40]1>CN(C=O)C.O=C(O)C(F)(F)F.O=C([O-])[O-].[K+].[K+]>[CH3:8][C@H:9]([CH2:10][CH2:11][CH3:12])[O:13][c:14]1[n:15][c:16]([NH2:25])[c:17]2[n:18][c:19]([O:23][CH3:24])[n:20]([CH2:33][CH2:34][CH:35]3[CH2:36][C:37]([CH3:41])([CH3:42])[O:38][CH2:39][CH2:40]3)[c:21]2[n:22]1"]}
+{"input": "C=C(C)CC(CO)CO", "output": "C=C(C)CC(C(=O)OC)C(=O)OC", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CO[C:11]([CH:10]([CH2:9][C:8]([CH3:7])=[CH2:19])[C:15](OC)=[O:16])=[O:12]>C1COCC1.[Al+3].[Li+].O.[OH-].[Na+]>[CH2:7]=[C:8]([CH2:9][CH:10]([CH2:11][OH:12])[CH2:15][OH:16])[CH3:19]"]}
+{"input": "CN(C)C(=O)C1(C2=CC=C(Cl)C(Cl)=C2)CCCCC1", "output": "CNC.O=C(O)C1(C2=CC=C(Cl)C(Cl)=C2)CCCCC1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:3]=[C:4]([C:9]2([C:15]([OH:17])=O)[CH2:14][CH2:13][CH2:12][CH2:11][CH2:10]2)[CH:5]=[CH:6][C:7]=1[Cl:8].[CH3:18][NH:19][CH3:20]>>[Cl:1][c:2]1[cH:3][c:4]([C:9]2([C:15](=[O:17])[N:19]([CH3:18])[CH3:20])[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:5][cH:6][c:7]1[Cl:8]"]}
+{"input": "N#CC1=C(Cl)NC(C2=CC=C(Cl)C(Cl)=C2)=C1Cl", "output": "N#CC1=C(Cl)NC(C2=CC=C(Cl)C(Cl)=C2)=C1.O=S(=O)(Cl)Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=S(=O)(Cl)[Cl:4].[Cl:6][c:7]1[nH:8][c:9](-[c:14]2[cH:15][c:16]([Cl:21])[c:17]([Cl:20])[cH:18][cH:19]2)[cH:10][c:11]1[C:12]#[N:13]>CCCCCC.CCOCC.CC(=O)O>[Cl:4][c:10]1[c:9](-[c:14]2[cH:15][c:16]([Cl:21])[c:17]([Cl:20])[cH:18][cH:19]2)[nH:8][c:7]([Cl:6])[c:11]1[C:12]#[N:13]"]}
+{"input": "CC(O)C1=CN=C(N2CCN(C3=NC4=CC=C(C(F)(F)F)C=C4N3)CC2)C(Cl)=C1", "output": "CC(=O)C1=CN=C(N2CCN(C3=NC4=CC=C(C(F)(F)F)C=C4N3)CC2)C(Cl)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][c:2]1[cH:3][c:4]([C:27]([CH3:28])=[O:29])[cH:5][n:6][c:7]1[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[n:15][c:16]3[c:17]([nH:18]2)[cH:19][c:20]([C:23]([F:24])([F:25])[F:26])[cH:21][cH:22]3)[CH2:12][CH2:13]1>CO.[BH4-].[Na+]>[Cl:1][c:2]1[cH:3][c:4]([CH:27]([CH3:28])[OH:29])[cH:5][n:6][c:7]1[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[n:15][c:16]3[c:17]([nH:18]2)[cH:19][c:20]([C:23]([F:24])([F:25])[F:26])[cH:21][cH:22]3)[CH2:12][CH2:13]1"]}
+{"input": "CN(C)C1=CC=C(NC(=O)NCCCCCCC(=O)NO)C=C1", "output": "CC1=CC=C(S(=O)(=O)O)C=C1.CN(C)C1=CC=C(CN)C=C1.CN(C)C1=CC=C(CNC(=O)NCCCC(=O)NO)C=C1.CN(C)C1=CC=C(N)C=C1.NCCCCCCC(=O)OCC1=CC=CC=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CN(C)c1ccc(CNC(=O)NCCCC(=O)[NH:16][OH:17])cc1.Cc1ccc(S(=O)(O)=[O:29])cc1.c1ccc(CO[C:41]([CH2:42][CH2:43][CH2:44][CH2:45][CH2:46][CH2:47][NH2:48])=[O:49])cc1.NC[c:57]1[cH:56][cH:55][c:54]([N:53]([CH3:52])[CH3:62])[cH:61][cH:60]1.C[N:66](c1ccc(N)cc1)[CH3:74]>Cl.Cl.Cl.Cl>[NH:16]([OH:17])[C:41]([CH2:42][CH2:43][CH2:44][CH2:45][CH2:46][CH2:47][NH:48][C:74](=[O:29])[NH:66][c:57]1[cH:56][cH:55][c:54]([N:53]([CH3:52])[CH3:62])[cH:61][cH:60]1)=[O:49]"]}
+{"input": "O=C(CS(=O)(=O)C1=CC=CC=C1)OC1CCCCC1", "output": "O=C(CBr)OC1CCCCC1.O=S([O-])C1=CC=CC=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][C:3](=[O:4])[O:5][CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1.[c:14]1([S:20](=[O:21])[O-:22])[cH:15][cH:16][cH:17][cH:18][cH:19]1>CS(C)=O.O.O.[Na+].O>[CH2:2]([C:3](=[O:4])[O:5][CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1)[S:20]([c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1)(=[O:21])=[O:22]", "Br[CH2:2][C:3](=[O:4])[O:5][CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1.[c:14]1([S:20](=[O:21])[O-:22])[cH:15][cH:16][cH:17][cH:18][cH:19]1>CS(C)=O.O.O.[Na+]>[CH2:2]([C:3](=[O:4])[O:5][CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1)[S:20]([c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1)(=[O:21])=[O:22]"]}
+{"input": "COC1=CC=CC=C1CCC1=CC=NC(NC(=O)OC(C)(C)C)=C1", "output": "COC1=CC=CC=C1C#CC1=CC=NC(NC(=O)OC(C)(C)C)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:3]([CH3:4])([CH3:5])([CH3:6])[O:7][C:8]([NH:9][c:10]1[n:11][cH:12][cH:13][c:14]([C:16]#[C:17][c:18]2[c:19]([O:24][CH3:25])[cH:20][cH:21][cH:22][cH:23]2)[cH:15]1)=[O:26]>C(OCC)(=O)C.[Pd].CO>[C:3]([CH3:4])([CH3:5])([CH3:6])[O:7][C:8]([NH:9][c:10]1[n:11][cH:12][cH:13][c:14]([CH2:16][CH2:17][c:18]2[c:19]([O:24][CH3:25])[cH:20][cH:21][cH:22][cH:23]2)[cH:15]1)=[O:26]"]}
+{"input": "CCOC(=N)C1=CC=C(C)C=C1", "output": "CC1=CC=C(C#N)C=C1.CCO", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[c:1]1([CH3:9])[cH:2][cH:3][c:4]([C:7]#[N:8])[cH:5][cH:6]1.[CH2:11]([CH3:12])[OH:13]>Cl>[c:1]1([CH3:9])[cH:2][cH:3][c:4]([C:7](=[NH:8])[O:13][CH2:11][CH3:12])[cH:5][cH:6]1"]}
+{"input": "COC1=CC=CC=C1C1=CN=C(C(CCCCCCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O1", "output": "CCCC[Sn](CCCC)(CCCC)C1=CN=C(C(CCCCCCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O1.COC1=CC=CC=C1I", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Si:1]([O:8][CH:9]([C:22]1[O:23][C:24]([Sn](CCCC)(CCCC)CCCC)=[CH:25][N:26]=1)[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].I[C:41]1[CH:46]=[CH:45][CH:44]=[CH:43][C:42]=1[O:47][CH3:48]>>[Si:1]([CH3:2])([CH3:3])([C:4]([CH3:5])([CH3:6])[CH3:7])[O:8][CH:9]([CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[c:22]1[o:23][c:24](-[c:41]2[c:42]([O:47][CH3:48])[cH:43][cH:44][cH:45][cH:46]2)[cH:25][n:26]1"]}
+{"input": "NS(=O)(=O)C1=NC=CC=C1OCCCl", "output": "CC1=CC=C(S(=O)(=O)[O-])C=C1CCCl.NS(=O)(=O)C1=NC=CC=C1O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cc1ccc(S(=O)(=O)[O-])cc1[CH2:9][CH2:8][Cl:7].[OH:21][c:22]1[c:23]([S:28](=[O:29])(=[O:30])[NH2:31])[n:24][cH:25][cH:26][cH:27]1>CC(N(C)C)=O.O=C([O-])[O-].[K+].[K+]>[Cl:7][CH2:8][CH2:9][O:21][c:22]1[c:23]([S:28](=[O:29])(=[O:30])[NH2:31])[n:24][cH:25][cH:26][cH:27]1"]}
+{"input": "NC(=S)NC1=CC=CC(Br)=C1", "output": "N#C[S-].NC1=CC=CC(Br)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Br:1][c:2]1[cH:3][c:4]([NH2:5])[cH:6][cH:7][cH:8]1.[S-:9][C:10]#[N:11]>Cl.[NH4+].O=S([O-])O.[Na+].ClC(Cl)Cl>[Br:1][c:2]1[cH:3][c:4]([NH:5][C:10](=[S:9])[NH2:11])[cH:6][cH:7][cH:8]1"]}
+{"input": "C=C(C1=CC=CC(C=CC(=O)O)=C1)C1=CC2=C(C=C1C)C(C)(C)CCC2(C)C", "output": "C1CCOC1.C=C(C1=CC=CC(I)=C1)C1=CC2=C(C=C1C)C(C)(C)CCC2(C)C.[OH-]", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["I[c:2]1[cH:3][c:4]([C:8](=[CH2:9])[c:10]2[cH:11][c:12]3[c:17]([cH:18][c:19]2[CH3:20])[C:16]([CH3:21])([CH3:22])[CH2:15][CH2:14][C:13]3([CH3:23])[CH3:24])[cH:5][cH:6][cH:7]1.[OH-:25].C1[CH2:29][CH2:28][CH2:32][O:31]1>[Na+].Cl>[c:2]1([CH:29]=[CH:28][C:32](=[O:25])[OH:31])[cH:3][c:4]([C:8](=[CH2:9])[c:10]2[cH:11][c:12]3[c:17]([cH:18][c:19]2[CH3:20])[C:16]([CH3:21])([CH3:22])[CH2:15][CH2:14][C:13]3([CH3:23])[CH3:24])[cH:5][cH:6][cH:7]1"]}
+{"input": "COC1=NN(C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C2=CC(Cl)=NC(N(C)C(=O)OC(C)(C)C)=C12", "output": "COC1=NN(C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C2=CC(Cl)=NC(NC(=O)OC(C)(C)C)=C12.O=C([O-])[O-]", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][c:8]1[n:9][c:10]([Cl:38])[cH:11][c:12]2[c:13]1[c:14]([O:36][CH3:37])[n:15][n:16]2[C:17]([c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1)([c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1)=[O:39].O=[C:40]([O-])[O-]>CN(C=O)C.CCOC(C)=O.[Cs+].[Cs+].CI.[NH4+].[Cl-]>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([N:7]([c:8]1[n:9][c:10]([Cl:38])[cH:11][c:12]2[c:13]1[c:14]([O:36][CH3:37])[n:15][n:16]2[C:17]([c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1)([c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1)[CH3:40])=[O:39]"]}
+{"input": "CCCN(CCC)C1=NN(CC2=CC=CC=C2)C(C(F)(F)F)=C1", "output": "CC1=CC=CC=C1.CCC(=O)O.NC1=NN(CC2=CC=CC=C2)C(C(F)(F)F)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=[C:1](O)[CH2:2][CH3:3].[CH2:8]([c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[n:15]1[n:16][c:17]([NH2:24])[cH:18][c:19]1[C:20]([F:21])([F:22])[F:23].C[c:27]1[cH:28]ccc[cH:32]1>CCOC(C)=O.[BH4-].[Na+].[OH-].[Na+]>[CH2:1]([CH2:2][CH3:3])[N:24]([c:17]1[n:16][n:15]([CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[c:19]([C:20]([F:21])([F:22])[F:23])[cH:18]1)[CH2:28][CH2:27][CH3:32]"]}
+{"input": "CCCC1=NC(NC(C)=O)=CC(N)=C1C#N", "output": "CC(=O)NC1=CC(N)=C(C#N)C(Br)=N1.CC1=CC=CC=C1P(C1=CC=CC=C1C)C1=CC=CC=C1C", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[c:6]1[n:5][c:4]([NH:11][C:12]([CH3:13])=[O:14])[cH:3][c:2]([NH2:1])[c:7]1[C:8]#[N:9].Cc1ccccc1P(c1ccccc1C)[c:16]1ccc[cH:20][c:15]1C>C([O-])(=O)C.[Pd+2].C([O-])(=O)C.C(OCC)(=O)C.O.CN(C)C=O.[I-].CCC[Zn+]>[NH2:1][c:2]1[cH:3][c:4]([NH:11][C:12]([CH3:13])=[O:14])[n:5][c:6]([CH2:16][CH2:15][CH3:20])[c:7]1[C:8]#[N:9]"]}
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+{"input": "CC1=C(Br)C(=O)N(C2CCCC2)C2=NC(NC3=CC=C(N4CCN(C)CC4)C=N3)=NC=C12", "output": "CC1=C(Br)C(=O)N(C2CCCC2)C2=NC(S(C)=O)=NC=C12.CN1CCN(C2=CC=C(N)N=C2)CC1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Br:1][C:2]1[C:14](=[O:15])[N:13]([CH:16]2[CH2:20][CH2:19][CH2:18][CH2:17]2)[C:5]2[N:6]=[C:7](S(C)=O)[N:8]=[CH:9][C:4]=2[C:3]=1[CH3:21].[CH3:22][N:23]1[CH2:28][CH2:27][N:26]([C:29]2[CH:30]=[CH:31][C:32]([NH2:35])=[N:33][CH:34]=2)[CH2:25][CH2:24]1>C1(C)C=CC=CC=1>[Br:1][c:2]1[c:3]([CH3:21])[c:4]2[c:5]([n:6][c:7]([NH:35][c:32]3[cH:31][cH:30][c:29]([N:26]4[CH2:25][CH2:24][N:23]([CH3:22])[CH2:28][CH2:27]4)[cH:34][n:33]3)[n:8][cH:9]2)[n:13]([CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20]2)[c:14]1=[O:15]"]}
+{"input": "CC(C)(C(=O)O)C1=CC=C(OCC2=CC=CC=C2C(=O)O)C=C1", "output": "CCOC(=O)C1=CC=CC=C1COC1=CC=C(C(C)(C)C(=O)OCC)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CC[O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][O:9][c:10]2[cH:11][cH:12][c:13]([C:16]([C:17](=[O:18])[O:19]CC)([CH3:22])[CH3:23])[cH:14][cH:15]2)[cH:24][cH:25][cH:26][cH:27]1>[OH-].[K+]>[O:3]=[C:4]([OH:5])[c:6]1[c:7]([CH2:8][O:9][c:10]2[cH:11][cH:12][c:13]([C:16]([C:17](=[O:18])[OH:19])([CH3:22])[CH3:23])[cH:14][cH:15]2)[cH:24][cH:25][cH:26][cH:27]1"]}
+{"input": "CC(=O)OC12CC3CC(C1)C(=O)C(C3)C2", "output": "CC(=O)OC(C)=O.O=C1C2CC3CC1CC(O)(C3)C2", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]12[CH2:3][CH:4]3[C:5](=[O:12])[CH:6]([CH2:7][CH:8]([CH2:9]1)[CH2:10]3)[CH2:11]2.CC(=O)O[C:22]([CH3:23])=[O:24]>ClCCl.CN(C)c1ccccn1>[O:1]([C:2]12[CH2:3][CH:4]3[C:5](=[O:12])[CH:6]([CH2:7][CH:8]([CH2:9]1)[CH2:10]3)[CH2:11]2)[C:22]([CH3:23])=[O:24]"]}
+{"input": "C[Si](C)(C)CCOCN1C(C2CC2)=NC(C2=CC(Cl)=CC(N)=C2F)=C1C1=CC=NC(NCCC#N)=N1", "output": "CC1(C)OB(C2=CC(Cl)=CC(N)=C2F)OC1(C)C.C[Si](C)(C)CCOCN1C(C2CC2)=NC(Br)=C1C1=CC=NC(NCCC#N)=N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[c:2]1[n:3][c:4]([CH:26]2[CH2:27][CH2:28]2)[n:5]([CH2:18][O:19][CH2:20][CH2:21][Si:22]([CH3:23])([CH3:24])[CH3:25])[c:6]1-[c:7]1[n:8][c:9]([NH:13][CH2:14][CH2:15][C:16]#[N:17])[n:10][cH:11][cH:12]1.CC1(C)OB([c:32]2[cH:31][c:30]([Cl:29])[cH:36][c:34]([NH2:35])[c:33]2[F:37])OC1(C)C>COCCOC.O=C([O-])[O-].[Na+].[Na+]>[c:2]1(-[c:32]2[cH:31][c:30]([Cl:29])[cH:36][c:34]([NH2:35])[c:33]2[F:37])[n:3][c:4]([CH:26]2[CH2:27][CH2:28]2)[n:5]([CH2:18][O:19][CH2:20][CH2:21][Si:22]([CH3:23])([CH3:24])[CH3:25])[c:6]1-[c:7]1[n:8][c:9]([NH:13][CH2:14][CH2:15][C:16]#[N:17])[n:10][cH:11][cH:12]1"]}
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+{"input": "O=C1NN=C(CCC2=CC=CC(C(F)(F)F)=C2)C=C1O", "output": "FC(F)(F)C1=CC=CC(C#CC2=CC(OCC3=CC=CC=C3)=C(OCC3=CC=CC=C3)N=N2)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C([O:8][C:9]1[N:10]=[N:11][C:12]([C:23]#[C:24][C:25]2[CH:30]=[CH:29][CH:28]=[C:27]([C:31]([F:34])([F:33])[F:32])[CH:26]=2)=[CH:13][C:14]=1[O:15]CC1C=CC=CC=1)C1C=CC=CC=1>CO.O1CCCC1>[O:8]=[c:9]1[nH:10][n:11][c:12]([CH2:23][CH2:24][c:25]2[cH:26][c:27]([C:31]([F:32])([F:33])[F:34])[cH:28][cH:29][cH:30]2)[cH:13][c:14]1[OH:15]"]}
+{"input": "O=C1CNC(CC2=CC([C@@H]3O[C@H](COCC4=CC=CC=C4)[C@@H](OCC4=CC=CC=C4)[C@H](OCC4=CC=CC=C4)[C@H]3OCC3=CC=CC=C3)=CC=C2Cl)=NN1", "output": "COC(=O)CNC(=O)CC1=CC([C@@H]2O[C@H](COCC3=CC=CC=C3)[C@@H](OCC3=CC=CC=C3)[C@H](OCC3=CC=CC=C3)[C@H]2OCC2=CC=CC=C2)=CC=C1Cl.NN", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C@H:8]2[C@H:13]([O:14][CH2:15][C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)[C@@H:12]([O:22][CH2:23][C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=3)[C@H:11]([O:30][CH2:31][C:32]3[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=3)[C@@H:10]([CH2:38][O:39][CH2:40][C:41]3[CH:46]=[CH:45][CH:44]=[CH:43][CH:42]=3)[O:9]2)=[CH:4][C:3]=1[CH2:47][C:48]([NH:50][CH2:51][C:52]([O:54]C)=O)=O.[NH2:56][NH2:57]>CO>[Cl:1][c:2]1[c:3]([CH2:47][C:48]2=[N:56][NH:57][C:52](=[O:54])[CH2:51][NH:50]2)[cH:4][c:5]([C@@H:8]2[O:9][C@H:10]([CH2:38][O:39][CH2:40][c:41]3[cH:42][cH:43][cH:44][cH:45][cH:46]3)[C@@H:11]([O:30][CH2:31][c:32]3[cH:33][cH:34][cH:35][cH:36][cH:37]3)[C@H:12]([O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[C@H:13]2[O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:6][cH:7]1"]}
+{"input": "NCC(=O)C1=CC(O)=C(O)C([N+](=O)[O-])=C1", "output": "CCOC(=O)C1=C(C2=CC(OC)=C(OC)C([N+](=O)[O-])=C2)OC=N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CCOC(=O)[c:15]1[c:14](-[c:5]2[cH:4][c:3]([O:2]C)[c:8]([O:9]C)[c:7]([N+:11](=[O:12])[O-:13])[cH:6]2)[o:18]c[n:16]1>Br>[OH:2][c:3]1[cH:4][c:5]([C:14]([CH2:15][NH2:16])=[O:18])[cH:6][c:7]([N+:11](=[O:12])[O-:13])[c:8]1[OH:9]"]}
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+{"input": "C[Si]1(C)CC[Si](C)(C)N1CC1=CC=CC(Br)=C1", "output": "C[Si](C)(Cl)CC[Si](C)(C)Cl.NCC1=CC=CC(Br)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Br:1][c:2]1[cH:3][c:4]([CH2:5][NH2:6])[cH:7][cH:8][cH:9]1.Cl[Si:18]([CH2:19][CH2:20][Si:21](Cl)([CH3:22])[CH3:23])([CH3:25])[CH3:26]>C(Cl)Cl.CCN(CC)CC>[Br:1][c:2]1[cH:3][c:4]([CH2:5][N:6]2[Si:18]([CH3:25])([CH3:26])[CH2:19][CH2:20][Si:21]2([CH3:22])[CH3:23])[cH:7][cH:8][cH:9]1"]}
+{"input": "O=C(O)C1=CC=C(C2=CC=C3C=C(O)C=CC3=N2)C(C(F)(F)F)=C1", "output": "COC(=O)C1=CC=C(B2OC(C)(C)C(C)(C)O2)C(C(F)(F)F)=C1.OC1=CC=C2N=C(Cl)C=CC2=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:11]=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([OH:12])[CH:8]=2)[N:3]=1.CC1(C)C(C)(C)OB([C:21]2[CH:30]=[CH:29][C:24]([C:25]([O:27]C)=[O:26])=[CH:23][C:22]=2[C:31]([F:34])([F:33])[F:32])O1>>[c:2]1(-[c:21]2[c:22]([C:31]([F:32])([F:33])[F:34])[cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:29][cH:30]2)[n:3][c:4]2[cH:5][cH:6][c:7]([OH:12])[cH:8][c:9]2[cH:10][cH:11]1"]}
+{"input": "O=C(NC1CCN(C2=NC=NC3=C2C(Br)=CN3)CC1)C1=CC=CC=C1", "output": "O=C(NC1CCN(C2=NC=NC3=C2C(Br)=CN3S(=O)(=O)C2=CC=CC=C2)CC1)C1=CC=CC=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=S(=O)(c1ccccc1)[n:4]1[cH:3][c:2]([Br:1])[c:10]2[c:5]1[n:6][cH:7][n:8][c:9]2[N:11]1[CH2:12][CH2:13][CH:14]([NH:17][C:18]([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)=[O:25])[CH2:15][CH2:16]1>CO.C1CCOC1.O=C([O-])[O-].[Cs+].[Cs+]>[Br:1][c:2]1[cH:3][nH:4][c:5]2[n:6][cH:7][n:8][c:9]([N:11]3[CH2:12][CH2:13][CH:14]([NH:17][C:18]([c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)=[O:25])[CH2:15][CH2:16]3)[c:10]12"]}
+{"input": "CCOC(=O)C(=CN(C1=CC(F)=C(F)C(F)=C1)C1CCCC1)C(=O)OCC", "output": "CCOC=C(C(=O)OCC)C(=O)OCC.FC1=CC(NC2CCCC2)=CC(F)=C1F", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4](=[O:15])[C:5](=[CH:11]OCC)[C:6]([O:8][CH2:9][CH3:10])=[O:7])[CH3:2].[CH:16]1([NH:21][C:22]2[CH:27]=[C:26]([F:28])[C:25]([F:29])=[C:24]([F:30])[CH:23]=2)[CH2:20][CH2:19][CH2:18][CH2:17]1>>[CH2:1]([CH3:2])[O:3][C:4]([C:5]([C:6](=[O:7])[O:8][CH2:9][CH3:10])=[CH:11][N:21]([CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1)[c:22]1[cH:23][c:24]([F:30])[c:25]([F:29])[c:26]([F:28])[cH:27]1)=[O:15]"]}
+{"input": "C=CCOCCC=NO", "output": "C=CCOCCCO.CCN(CC)CC.O=C(Cl)C(=O)Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=C(Cl)C(Cl)=[O:3].OCC[CH2:15][O:14][CH2:11][CH:12]=[CH2:13].CC[N:21](CC)[CH2:24][CH3:25]>ClCCl.CS(C)=O>[OH:3][N:21]=[CH:24][CH2:25][CH2:15][O:14][CH2:11][CH:12]=[CH2:13]"]}
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+{"input": "CC1(C)OCC2CN(CCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CCN21", "output": "CC1(C)OCC2CNCCN21.FC1=CC=C(C(CCCI)C2=CC=C(F)C=C2)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["I[CH2:2][CH2:3][CH2:4][CH:5]([c:6]1[cH:7][cH:8][c:9]([F:12])[cH:10][cH:11]1)[c:13]1[cH:14][cH:15][c:16]([F:19])[cH:17][cH:18]1.[CH3:20][C:21]1([CH3:30])[O:22][CH2:23][CH:24]2[N:25]1[CH2:26][CH2:27][NH:28][CH2:29]2>CN(C)C=O.O=C([O-])[O-].[Na+].[Na+]>[CH2:2]([CH2:3][CH2:4][CH:5]([c:6]1[cH:7][cH:8][c:9]([F:12])[cH:10][cH:11]1)[c:13]1[cH:14][cH:15][c:16]([F:19])[cH:17][cH:18]1)[N:28]1[CH2:27][CH2:26][N:25]2[C:21]([CH3:20])([CH3:30])[O:22][CH2:23][CH:24]2[CH2:29]1"]}
+{"input": "O=[N+]([O-])C1=CC=C(OC2=CC=NN3C=CC(Br)=C23)C(F)=C1", "output": "O=C1CCC(=O)N1Br.O=[N+]([O-])C1=CC=C(OC2=CC=NN3C=CC=C23)C(F)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Br:1]N1C(=O)CCC1=O.[F:9][C:10]1[CH:25]=[C:24]([N+:26]([O-:28])=[O:27])[CH:23]=[CH:22][C:11]=1[O:12][C:13]1[C:14]2[N:15]([CH:19]=[CH:20][CH:21]=2)[N:16]=[CH:17][CH:18]=1>C(Cl)(Cl)Cl>[Br:1][c:21]1[c:14]2[c:13]([O:12][c:11]3[c:10]([F:9])[cH:25][c:24]([N+:26](=[O:27])[O-:28])[cH:23][cH:22]3)[cH:18][cH:17][n:16][n:15]2[cH:19][cH:20]1"]}
+{"input": "O=C(O)CNC1CCN(C(=O)CN2C=C(NC(=O)C3=C4N=CC=CN4N=C3)C(C3=CC(Cl)=CC=C3OC(F)F)=N2)CC1", "output": "CCOC(=O)CNC1CCN(C(=O)CN2C=C(NC(=O)C3=C4N=CC=CN4N=C3)C(C3=CC(Cl)=CC=C3OC(F)F)=N2)CC1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CC[O:38][C:36]([CH2:35][NH:34][CH:31]1[CH2:30][CH2:29][N:28]([C:26]([CH2:25][n:10]2[n:9][c:8](-[c:6]3[c:5]([O:41][CH:42]([F:43])[F:44])[cH:4][cH:3][c:2]([Cl:1])[cH:7]3)[c:12]([NH:13][C:14](=[O:15])[c:16]3[cH:17][n:18][n:19]4[c:20]3[n:21][cH:22][cH:23][cH:24]4)[cH:11]2)=[O:27])[CH2:33][CH2:32]1)=[O:37]>CO.[OH-].[K+]>[Cl:1][c:2]1[cH:3][cH:4][c:5]([O:41][CH:42]([F:43])[F:44])[c:6](-[c:8]2[n:9][n:10]([CH2:25][C:26](=[O:27])[N:28]3[CH2:29][CH2:30][CH:31]([NH:34][CH2:35][C:36](=[O:37])[OH:38])[CH2:32][CH2:33]3)[cH:11][c:12]2[NH:13][C:14](=[O:15])[c:16]2[cH:17][n:18][n:19]3[c:20]2[n:21][cH:22][cH:23][cH:24]3)[cH:7]1"]}
+{"input": "CN1C2=C(C(=O)N(CC3=CN(C(C4=CC=CC=C4)(C4=CC=CC=C4)C4=CC=CC=C4)C=N3)CC2)C2=CC=CC=C21", "output": "CN1C2=C(C(=O)NCC2)C2=CC=CC=C21.ClCC1=CN(C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][n:2]1[c:3]2[c:4]([c:5]3[cH:6][cH:7][cH:8][cH:9][c:10]13)[C:11](=[O:15])[NH:12][CH2:13][CH2:14]2.Cl[CH2:21][c:22]1[n:23][cH:24][n:25]([C:27]([c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)([c:34]2[cH:35][cH:36][cH:37][cH:38][cH:39]2)[c:40]2[cH:41][cH:42][cH:43][cH:44][cH:45]2)[cH:26]1>CN(C=O)C.C1COCC1.CCCCCC.O.[Na+].[H][H]>[CH3:1][n:2]1[c:3]2[c:4]([c:5]3[cH:6][cH:7][cH:8][cH:9][c:10]13)[C:11](=[O:15])[N:12]([CH2:21][c:22]1[n:23][cH:24][n:25]([C:27]([c:28]3[cH:29][cH:30][cH:31][cH:32][cH:33]3)([c:34]3[cH:35][cH:36][cH:37][cH:38][cH:39]3)[c:40]3[cH:41][cH:42][cH:43][cH:44][cH:45]3)[cH:26]1)[CH2:13][CH2:14]2"]}
+{"input": "CCCCC[Si@H]1CC[C@H](C2=CC=C(C3=CC=C(OCC(F)(F)C(F)F)C=C3)C=C2)CC1", "output": "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", "task": "retrosynthesis", "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]>>[c:2]1([C@H:30]2[CH2:29][CH2:28][Si@H:27]([CH2:34][CH2:39][CH2:38][CH2:37][CH3:36])[CH2:32][CH2:31]2)[cH:3][cH:4][c:5](-[c:8]2[cH:9][cH:10][c:11]([O:14][CH2:41][C:42]([CH:43]([F:44])[F:45])([F:46])[F:47])[cH:12][cH:13]2)[cH:6][cH:7]1"]}
+{"input": "COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(N3CCN(C4=CC=C(C5=CN=C(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)N5)C=C4)CC3)C=C2)N1)C(C)C", "output": "COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(N3CCN(C4=CC=C(C5=CN=C(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)N5COCC[Si](C)(C)C)C=C4)CC3)C=C2)N1COCC[Si](C)(C)C)C(C)C", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3](=[O:76])[NH:4][CH:5]([C:9]([N:11]1[CH2:15][CH2:14][CH2:13][CH:12]1[C:16]1[N:17](COCC[Si](C)(C)C)[C:18]([C:21]2[CH:26]=[CH:25][C:24]([N:27]3[CH2:32][CH2:31][N:30]([C:33]4[CH:38]=[CH:37][C:36]([C:39]5[N:40](COCC[Si](C)(C)C)[C:41]([CH:44]6[CH2:48][CH2:47][CH2:46][N:45]6[C:49](=[O:59])[CH:50]([NH:54][C:55]([O:57][CH3:58])=[O:56])[CH:51]([CH3:53])[CH3:52])=[N:42][CH:43]=5)=[CH:35][CH:34]=4)[CH2:29][CH2:28]3)=[CH:23][CH:22]=2)=[CH:19][N:20]=1)=[O:10])[CH:6]([CH3:8])[CH3:7]>FC(F)(F)C(O)=O>[CH3:1][O:2][C:3]([NH:4][CH:5]([CH:6]([CH3:7])[CH3:8])[C:9](=[O:10])[N:11]1[CH:12]([c:16]2[nH:17][c:18](-[c:21]3[cH:22][cH:23][c:24]([N:27]4[CH2:28][CH2:29][N:30]([c:33]5[cH:34][cH:35][c:36](-[c:39]6[nH:40][c:41]([CH:44]7[N:45]([C:49]([CH:50]([CH:51]([CH3:52])[CH3:53])[NH:54][C:55](=[O:56])[O:57][CH3:58])=[O:59])[CH2:46][CH2:47][CH2:48]7)[n:42][cH:43]6)[cH:37][cH:38]5)[CH2:31][CH2:32]4)[cH:25][cH:26]3)[cH:19][n:20]2)[CH2:13][CH2:14][CH2:15]1)=[O:76]"]}
+{"input": "N#CC1=C(O)C=CN=C1Br", "output": "Br.COC1=CC=NC(Cl)=C1C#N", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:9]=[CH:8][CH:7]=[C:6]([O:10]C)[C:3]=1[C:4]#[N:5].[BrH:12]>C(O)(=O)C>[c:2]1([Br:12])[c:3]([C:4]#[N:5])[c:6]([OH:10])[cH:7][cH:8][n:9]1"]}
+{"input": "CN1CCOC2=C(C=CC(OC3=CC(O[C@H]4CCOC4)=CC(C(=O)NC4=NN(C)C=C4)=C3)=C2Cl)C1=O", "output": "CN(CCO[Si](C)(C)C(C)(C)C)C(=O)C1=CC=C(F)C(Cl)=C1F.CN1C=CC(NC(=O)C2=CC(O)=CC(O[C@H]3CCOC3)=C2)=N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[OH:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[NH:7][c:8]2[n:9][n:10]([CH3:13])[cH:11][cH:12]2)[cH:14][c:15]([O:17][C@@H:18]2[CH2:19][O:20][CH2:21][CH2:22]2)[cH:16]1.CC(C)(C)[Si](C)(C)[O:30][CH2:31][CH2:32][N:33]([C:34]([c:35]1[c:36](F)[c:37]([Cl:42])[c:38](F)[cH:39][cH:40]1)=[O:44])[CH3:45]>C(#N)C.O=C([O-])[O-].[K+].[K+].O>[O:1]([c:2]1[cH:3][c:4]([C:5](=[O:6])[NH:7][c:8]2[n:9][n:10]([CH3:13])[cH:11][cH:12]2)[cH:14][c:15]([O:17][C@@H:18]2[CH2:19][O:20][CH2:21][CH2:22]2)[cH:16]1)[c:38]1[c:37]([Cl:42])[c:36]2[c:35]([cH:40][cH:39]1)[C:34](=[O:44])[N:33]([CH3:45])[CH2:32][CH2:31][O:30]2"]}
+{"input": "CCC1=NC2=C(C)C=C(N(C)C(=NC#N)N(C)C)C=C2N1CC1=CC=C(C2=CC=CC=C2C(=O)O)C=C1", "output": "CCC1=NC2=C(C)C=C(N(C)C(=NC#N)N(C)C)C=C2N1CC1=CC=C(C2=CC=CC=C2C(=O)OC)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C[O:23][C:21]([c:16]1[c:15](-[c:12]2[cH:11][cH:10][c:9]([CH2:8][n:7]3[c:3]([CH2:1][CH3:2])[n:4][c:5]4[c:6]3[cH:25][c:26]([N:30]([C:31](=[N:32][C:33]#[N:34])[N:35]([CH3:36])[CH3:37])[CH3:38])[cH:27][c:28]4[CH3:29])[cH:14][cH:13]2)[cH:20][cH:19][cH:18][cH:17]1)=[O:22]>C(O)C.[OH-].[Na+]>[CH2:1]([CH3:2])[c:3]1[n:4][c:5]2[c:6]([n:7]1[CH2:8][c:9]1[cH:10][cH:11][c:12](-[c:15]3[c:16]([C:21](=[O:22])[OH:23])[cH:17][cH:18][cH:19][cH:20]3)[cH:13][cH:14]1)[cH:25][c:26]([N:30]([C:31](=[N:32][C:33]#[N:34])[N:35]([CH3:36])[CH3:37])[CH3:38])[cH:27][c:28]2[CH3:29]"]}
+{"input": "C=CCN[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1N", "output": "C=CCN.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N)[C@@H](OS(C)(=O)=O)C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CS(=O)(=O)O[C@@H:11]1[C@@H:10]([NH2:18])[C@H:9]([O:19][CH:20]([CH2:21][CH3:22])[CH2:23][CH3:24])[CH:8]=[C:7]([C:5]([O:4][CH2:2][CH3:3])=[O:6])[CH2:12]1.[CH2:25]([CH:26]=[CH2:27])[NH2:28]>Cl>[CH2:2]([CH3:3])[O:4][C:5](=[O:6])[C:7]1=[CH:8][C@@H:9]([O:19][CH:20]([CH2:21][CH3:22])[CH2:23][CH3:24])[C@H:10]([NH2:18])[C@@H:11]([NH:28][CH2:25][CH:26]=[CH2:27])[CH2:12]1"]}
+{"input": "C[Si](C)(C)CCOCN1C(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)=NC2=CC(Cl)=C(C3=CC=C(N4CCC(NC(=O)OC5CCOCC5)CC4)C=C3)N=C21", "output": "C[Si](C)(C)CCOCN1C(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)=NC2=CC(Cl)=C(C3=CC=C(Br)C=C3)N=C21.O=C(NC1CCNCC1)OC1CCOCC1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:7]=[CH:6][C:5]([C:8]2[N:13]=[C:12]3[N:14]([CH2:27][O:28][CH2:29][CH2:30][Si:31]([CH3:34])([CH3:33])[CH3:32])[C:15]([O:17][C@H:18]4[C@H:22]5[O:23][CH2:24][C@@H:25]([OH:26])[C@H:21]5[O:20][CH2:19]4)=[N:16][C:11]3=[CH:10][C:9]=2[Cl:35])=[CH:4][CH:3]=1.[NH:36]1[CH2:41][CH2:40][CH:39]([NH:42][C:43](=[O:51])[O:44][CH:45]2[CH2:50][CH2:49][O:48][CH2:47][CH2:46]2)[CH2:38][CH2:37]1>>[c:2]1([N:36]2[CH2:37][CH2:38][CH:39]([NH:42][C:43]([O:44][CH:45]3[CH2:46][CH2:47][O:48][CH2:49][CH2:50]3)=[O:51])[CH2:40][CH2:41]2)[cH:3][cH:4][c:5](-[c:8]2[c:9]([Cl:35])[cH:10][c:11]3[c:12]([n:13]2)[n:14]([CH2:27][O:28][CH2:29][CH2:30][Si:31]([CH3:32])([CH3:33])[CH3:34])[c:15]([O:17][C@@H:18]2[CH2:19][O:20][C@H:21]4[C@@H:22]2[O:23][CH2:24][C@H:25]4[OH:26])[n:16]3)[cH:6][cH:7]1"]}
+{"input": "NC1=CC=CC=C1N=CC1=CC=CC=C1O", "output": "NC1=CC=CC=C1N.O=CC1=CC=CC=C1O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=[CH:1][c:2]1[c:3]([OH:4])[cH:5][cH:6][cH:7][cH:8]1.[c:10]1([NH2:17])[c:11]([NH2:16])[cH:12][cH:13][cH:14][cH:15]1>CO.C1CCNCC1>[CH:1]([c:2]1[c:3]([OH:4])[cH:5][cH:6][cH:7][cH:8]1)=[N:16][c:11]1[c:10]([NH2:17])[cH:15][cH:14][cH:13][cH:12]1"]}
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+{"input": "CCOC(=O)CCNC(=O)C1=CN(CC)C=C1", "output": "CCN1C=CC(C(=O)O)=C1.CCOC(=O)CCN", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=[C:8]([c:5]1[cH:4][n:3]([CH2:1][CH3:2])[cH:7][cH:6]1)[OH:10].[CH2:12]([CH3:13])[O:14][C:15]([CH2:16][CH2:17][NH2:18])=[O:19]>C(Cl)Cl.Cl.Cl.CCN=C=NCCCN(C)C.CCN(CC)CC>[CH2:1]([CH3:2])[n:3]1[cH:4][c:5]([C:8](=[O:10])[NH:18][CH2:17][CH2:16][C:15]([O:14][CH2:12][CH3:13])=[O:19])[cH:6][cH:7]1"]}
+{"input": "O=CC1=CC(Cl)=C(F)C=C1O", "output": "O=CC1=CC=CC=C1O.OC1=CC=C(Cl)C(F)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([OH:8])=[CH:4][C:3]=1[F:9].C(=O)C1[C:12](=CC=CC=1)[OH:13]>>[Cl:1][c:2]1[c:3]([F:9])[cH:4][c:5]([OH:8])[c:6]([CH:12]=[O:13])[cH:7]1"]}
+{"input": "O=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1Br)C1=CC(Cl)=CC=C1O", "output": "NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1Br.O=C(O)C1=CC(Cl)=CC=C1O", "task": "retrosynthesis", "split": "test", "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.[F:12][C:13]([F:27])([F:26])[C:14]1[C:15]([Br:25])=[C:16]([CH:18]=[C:19]([C:21]([F:24])([F:23])[F:22])[CH:20]=1)[NH2:17]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([OH:11])[c:6]([C:7](=[O:9])[NH:17][c:16]2[c:15]([Br:25])[c:14]([C:13]([F:12])([F:26])[F:27])[cH:20][c:19]([C:21]([F:22])([F:23])[F:24])[cH:18]2)[cH:10]1"]}
+{"input": "O=C(O)C1CN(CC2=CC=C(C3=CC4=CC(CC5=NC=CS5)=CC=C4O3)C(F)=C2)C1", "output": "CCOC(=O)C1CN(CC2=CC=C(C3=CC4=CC(CC5=NC=CS5)=CC=C4O3)C(F)=C2)C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CC[O:30][C:28]([CH:26]1[CH2:25][N:24]([CH2:23][c:4]2[cH:3][c:2]([F:1])[c:7](-[c:8]3[o:9][c:10]4[c:11]([cH:12]3)[cH:13][c:14]([CH2:17][c:18]3[s:19][cH:20][cH:21][n:22]3)[cH:15][cH:16]4)[cH:6][cH:5]2)[CH2:27]1)=[O:29]>C1COCC1.O.[Li+].[OH-].Cl>[F:1][c:2]1[cH:3][c:4]([CH2:23][N:24]2[CH2:25][CH:26]([C:28](=[O:29])[OH:30])[CH2:27]2)[cH:5][cH:6][c:7]1-[c:8]1[o:9][c:10]2[c:11]([cH:12]1)[cH:13][c:14]([CH2:17][c:18]1[s:19][cH:20][cH:21][n:22]1)[cH:15][cH:16]2"]}
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+{"input": "O=[N+]([O-])C1=CC=C(CCCF)C(C(F)(F)F)=C1", "output": "CCN(CC)S(F)(F)F.O=[N+]([O-])C1=CC=C(CCCO)C(C(F)(F)F)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([CH2:10][CH2:11][CH2:12]O)=[C:6]([C:14]([F:17])([F:16])[F:15])[CH:5]=1)([O-:3])=[O:2].CCN(S(F)(F)[F:24])CC>C(Cl)Cl>[N+:1](=[O:2])([O-:3])[c:4]1[cH:5][c:6]([C:14]([F:15])([F:16])[F:17])[c:7]([CH2:10][CH2:11][CH2:12][F:24])[cH:8][cH:9]1"]}
+{"input": "CC(CC(=O)O)CC(=O)NC1=CC=C(C#N)C(Cl)=C1", "output": "CC1CC(=O)OC(=O)C1.N#CC1=CC=C(N)C=C1Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[C:4]([Cl:10])[CH:3]=1.[CH3:11][CH:12]1[CH2:17][C:16](=[O:18])[O:15][C:14](=[O:19])[CH2:13]1>C1COCC1>[NH:1]([c:2]1[cH:3][c:4]([Cl:10])[c:5]([C:6]#[N:7])[cH:8][cH:9]1)[C:16]([CH2:17][CH:12]([CH3:11])[CH2:13][C:14](=[O:15])[OH:19])=[O:18]"]}
+{"input": "CC(=O)C=CC1=CC=CC=C1C", "output": "CC(C)=O.CC1=CC=CC=C1C=O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=[CH:7][c:2]1[c:1]([CH3:9])[cH:6][cH:5][cH:4][cH:3]1.[CH3:19][C:20](=[O:21])[CH3:22]>[OH-].[Na+].O.CCOC(C)=O>[c:1]1([CH3:9])[c:2]([CH:7]=[CH:19][C:20](=[O:21])[CH3:22])[cH:3][cH:4][cH:5][cH:6]1"]}
+{"input": "O=C(NCC#CC1CC1)C1=CC=CC=C1NC1=CC=C2C(C=NN3C=CC=C3)=NNC2=C1", "output": "C[Si](C)(C)CCOCN1N=C(C=NN2C=CC=C2)C2=CC=C(NC3=CC=CC=C3C(=O)NCC#CC3CC3)C=C21", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C[Si](C)(C)CCOC[n:22]1[n:21][c:20]([CH:33]=[N:34][n:35]2[cH:36][cH:37][cH:38][cH:39]2)[c:19]2[cH:18][cH:17][c:16]([NH:15][c:10]3[c:9]([C:8]([NH:7][CH2:6][C:5]#[C:4][CH:1]4[CH2:2][CH2:3]4)=[O:40])[cH:14][cH:13][cH:12][cH:11]3)[cH:24][c:23]21>O.Nc1cccc(N)c1>[CH:1]1([C:4]#[C:5][CH2:6][NH:7][C:8]([c:9]2[c:10]([NH:15][c:16]3[cH:17][cH:18][c:19]4[c:20]([CH:33]=[N:34][n:35]5[cH:36][cH:37][cH:38][cH:39]5)[n:21][nH:22][c:23]4[cH:24]3)[cH:11][cH:12][cH:13][cH:14]2)=[O:40])[CH2:2][CH2:3]1"]}
+{"input": "CN1N=CC=C1C1=CC2=C(C=C1C(F)F)NC(=O)N(NS(C)(=O)=O)C2=O", "output": "COC(=O)C1=CC(C2=CC=NN2C)=C(C(F)F)C=C1N.CS(=O)(=O)NN.ClCCl.[OH-]", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CO[C:3]([c:4]1[c:5]([NH2:19])[cH:6][c:7]([CH:16]([F:17])[F:18])[c:8](-[c:10]2[n:11]([CH3:15])[n:12][cH:13][cH:14]2)[cH:9]1)=[O:20].[CH3:21][S:22](=[O:23])(=[O:24])[NH:25][NH2:26].[OH-:27].Cl[CH2:29]Cl>[Na+]>[c:3]1(=[O:20])[c:4]2[c:5]([cH:6][c:7]([CH:16]([F:17])[F:18])[c:8](-[c:10]3[n:11]([CH3:15])[n:12][cH:13][cH:14]3)[cH:9]2)[nH:19][c:29](=[O:27])[n:26]1[NH:25][S:22]([CH3:21])(=[O:23])=[O:24]"]}
+{"input": "NCCCC1=CNC(=S)N1", "output": "COC(=O)[C@@H](N)CCCN.N#C[S-]", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CO[C:4](=O)[C@@H:5]([NH2:6])[CH2:7][CH2:8][CH2:9][NH2:10].[S-:13][C:14]#[N:15]>O.Cl.Cl.[K+].CCO>[cH:4]1[c:5]([CH2:7][CH2:8][CH2:9][NH2:10])[nH:6][c:14](=[S:13])[nH:15]1"]}
+{"input": "CCOC1=CC(CN2CCC(NC(=O)C3=CC(C)=C(C(=O)O)C(C)=C3)CC2)=CC(OCC)=C1N1C=CC=C1", "output": "CC1=CC(C(=O)NC2CCNCC2)=CC(C)=C1C(=O)O.CCOC1=CC(C=O)=CC(OCC)=C1N1C=CC=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[c:7]([CH3:20])[cH:8][c:9]([C:11](=[O:12])[NH:13][CH:14]2[CH2:15][CH2:16][NH:17][CH2:18][CH2:19]2)[cH:10]1.O=[CH:27][c:26]1[cH:25][c:24]([O:23][CH2:21][CH3:22])[c:31](-[n:32]2[cH:33][cH:34][cH:35][cH:36]2)[c:30]([O:37][CH2:38][CH3:39])[cH:29]1>C(O)C.C(O)(=O)C.[BH3-]C#N.[Na+].CCN(C(C)C)C(C)C>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[c:7]([CH3:20])[cH:8][c:9]([C:11](=[O:12])[NH:13][CH:14]2[CH2:15][CH2:16][N:17]([CH2:27][c:26]3[cH:25][c:24]([O:23][CH2:21][CH3:22])[c:31](-[n:32]4[cH:33][cH:34][cH:35][cH:36]4)[c:30]([O:37][CH2:38][CH3:39])[cH:29]3)[CH2:18][CH2:19]2)[cH:10]1"]}
+{"input": "ClCC=C(C1=CC=CC=C1)C1=CC=C(C2=CC=CC=C2)C=C1", "output": "C=C[Mg]Cl.Cl.O=C(C1=CC=CC=C1)C1=CC=C(C2=CC=CC=C2)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)[CH:6]=[CH:5][C:4]([C:7]([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)=O)=[CH:3][CH:2]=1.[CH:21]([Mg]Cl)=[CH2:22].[ClH:25]>C1COCC1>[c:1]1(-[c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:2][cH:3][c:4]([C:7]([c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)=[CH:22][CH2:21][Cl:25])[cH:5][cH:6]1"]}
+{"input": "CC1=CC(NC2=NC(C(O)C3=CC=C(F)C=C3)=NC3=CC(Br)=CC=C23)=NN1", "output": "CC1=CC(NC2=NC(C(=O)C3=CC=C(F)C=C3)=NC3=CC(Br)=CC=C23)=NN1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([NH:21][c:22]3[n:23][nH:24][c:25]([CH3:27])[cH:26]3)[n:7][c:8]([C:12](=[O:13])[c:14]3[cH:15][cH:16][c:17]([F:20])[cH:18][cH:19]3)[n:9][c:10]2[cH:11]1>Cc1cc(Nc2nc(C(=O)c3ccc(F)cc3)nc3ccc(F)cc23)n[nH]1>[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([NH:21][c:22]3[n:23][nH:24][c:25]([CH3:27])[cH:26]3)[n:7][c:8]([CH:12]([OH:13])[c:14]3[cH:15][cH:16][c:17]([F:20])[cH:18][cH:19]3)[n:9][c:10]2[cH:11]1"]}
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+{"input": "CC(=CC(=O)O)C1=CC=C(C2=CC=C(F)C=C2)C=C1", "output": "CC(O)(CC(=O)O)C1=CC=C(C2=CC=C(F)C=C2)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O[C:14]([c:11]1[cH:10][cH:9][c:8](-[c:5]2[cH:4][cH:3][c:2]([F:1])[cH:7][cH:6]2)[cH:13][cH:12]1)([CH2:15][C:16](=[O:17])[OH:18])[CH3:19]>C1(C)C=CC=CC=1.Cc1ccc(S(=O)(=O)O)cc1>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[cH:9][cH:10][c:11]([C:14](=[CH:15][C:16](=[O:17])[OH:18])[CH3:19])[cH:12][cH:13]2)[cH:6][cH:7]1"]}
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+{"input": "CCCCCCCCOC1=CC=C(C#N)C(O)=C1", "output": "CCCCCCCCOC1=CC=C(C(N)=O)C(O)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=[C:4]([c:3]1[c:2]([OH:1])[cH:10][c:9]([O:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH3:19])[cH:8][cH:7]1)[NH2:6]>C1(C)C=CC=CC=1.CCCC[Sn](=O)CCCC>[OH:1][c:2]1[c:3]([C:4]#[N:6])[cH:7][cH:8][c:9]([O:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH3:19])[cH:10]1"]}
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+{"input": "CC(=O)NCC1=CC2=NC(C3=CC=CC4=C3C=NN4)=NC(N3CCOCC3)=C2S1", "output": "CC(=O)Cl.CC1(C)OB(C2=CC=CC3=C2C=NN3)OC1(C)C.NCC1=CC2=NC(Cl)=NC(N3CCOCC3)=C2S1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:3]=[C:4]([N:13]2[CH2:18][CH2:17][O:16][CH2:15][CH2:14]2)[C:5]2[S:10][C:9]([CH2:11][NH2:12])=[CH:8][C:6]=2[N:7]=1.[C:19](Cl)(=[O:21])[CH3:20].CC1(C)C(C)(C)OB([C:31]2[CH:39]=[CH:38][CH:37]=[C:36]3[C:32]=2[CH:33]=[N:34][NH:35]3)O1>>[c:2]1(-[c:31]2[c:32]3[cH:33][n:34][nH:35][c:36]3[cH:37][cH:38][cH:39]2)[n:3][c:4]([N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[c:5]2[c:6]([n:7]1)[cH:8][c:9]([CH2:11][NH:12][C:19]([CH3:20])=[O:21])[s:10]2"]}
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+{"input": "C=CCN1CC(=O)N2[C@@H](CC3=CC=C(O)C=C3F)C(=O)N(CC3=CC=CC(F)=N3)C[C@@H]2N1C(=O)NCC1=CC=CC=C1", "output": "C=CCN1CC(=O)N2[C@@H](CC3=CC=C(OCC4=CC=CC=C4)C=C3F)C(=O)N(CC3=CC=CC(F)=N3)C[C@@H]2N1C(=O)NCC1=CC=CC=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["c1ccc(C[O:28][c:25]2[cH:24][c:23]([F:36])[c:22]([CH2:21][C@@H:20]3[N:15]4[C:14](=[O:46])[CH2:13][N:12]([CH2:47][CH:48]=[CH2:49])[N:11]([C:9]([NH:8][CH2:1][c:2]5[cH:3][cH:4][cH:5][cH:6][cH:7]5)=[O:10])[C@H:16]4[CH2:17][N:18]([CH2:38][c:39]4[n:40][c:41]([F:45])[cH:42][cH:43][cH:44]4)[C:19]3=[O:37])[cH:27][cH:26]2)cc1>C(O)(C(F)(F)F)=O.CSc1ccccc1>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[NH:8][C:9](=[O:10])[N:11]1[N:12]([CH2:47][CH:48]=[CH2:49])[CH2:13][C:14](=[O:46])[N:15]2[C@@H:16]1[CH2:17][N:18]([CH2:38][c:39]1[n:40][c:41]([F:45])[cH:42][cH:43][cH:44]1)[C:19](=[O:37])[C@@H:20]2[CH2:21][c:22]1[c:23]([F:36])[cH:24][c:25]([OH:28])[cH:26][cH:27]1"]}
+{"input": "O=C(NCCN1CCOCC1)NC1=NC2=CC=C(OCC3=C(Cl)C=CC=C3Cl)C=C2N1", "output": "COC(=O)NC1=NC2=CC=C(OCC3=C(Cl)C=CC=C3Cl)C=C2N1.NCCN1CCOCC1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][C:2]1[CH:23]=[CH:22][CH:21]=[C:20]([Cl:24])[C:3]=1[CH2:4][O:5][C:6]1[CH:7]=[CH:8][C:9]2[N:13]=[C:12]([NH:14][C:15](=[O:18])OC)[NH:11][C:10]=2[CH:19]=1.[N:25]1([CH2:31][CH2:32][NH2:33])[CH2:30][CH2:29][O:28][CH2:27][CH2:26]1>CN1CCCC1=O.C(OCC)C>[Cl:1][c:2]1[c:3]([CH2:4][O:5][c:6]2[cH:7][cH:8][c:9]3[c:10]([nH:11][c:12]([NH:14][C:15](=[O:18])[NH:33][CH2:32][CH2:31][N:25]4[CH2:26][CH2:27][O:28][CH2:29][CH2:30]4)[n:13]3)[cH:19]2)[c:20]([Cl:24])[cH:21][cH:22][cH:23]1"]}
+{"input": "CC1=NC(C(O)CNC(C)CC2=CC=C(OCC(N)=O)C=C2)=CS1", "output": "COC(=O)COC1=CC=C(CC(C)NCC(O)C2=CSC(C)=N2)C=C1.N", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH2:5][O:6][C:7]1[CH:12]=[CH:11][C:10]([CH2:13][CH:14]([NH:16][CH2:17][CH:18]([OH:25])[C:19]2[N:20]=[C:21]([CH3:24])[S:22][CH:23]=2)[CH3:15])=[CH:9][CH:8]=1)(OC)=[O:2].[NH3:26]>CO.O>[C:1](=[O:2])([CH2:5][O:6][c:7]1[cH:8][cH:9][c:10]([CH2:13][CH:14]([CH3:15])[NH:16][CH2:17][CH:18]([c:19]2[n:20][c:21]([CH3:24])[s:22][cH:23]2)[OH:25])[cH:11][cH:12]1)[NH2:26]"]}
+{"input": "COC1=CC=C(N(C)C2=NC(N(C)C)=NC3=CC=CC=C23)C=N1", "output": "CNC.COC1=CC=C(N(C)C2=NC(Cl)=NC3=CC=CC=C23)C=N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[c:2]1[n:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10]([N:12]([CH3:13])[c:14]2[cH:15][n:16][c:17]([O:20][CH3:21])[cH:18][cH:19]2)[n:11]1.[CH3:22][NH:23][CH3:24]>CO>[c:2]1([N:23]([CH3:22])[CH3:24])[n:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10]([N:12]([CH3:13])[c:14]2[cH:15][n:16][c:17]([O:20][CH3:21])[cH:18][cH:19]2)[n:11]1"]}
+{"input": "COC1=CC=C2C(=O)NC(=O)CC2=C1", "output": "COC1=CC=C(C(=O)O)C(CC(=O)O)=C1.NC(N)=O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH2:4][C:5]1[CH:13]=[C:12]([O:14][CH3:15])[CH:11]=[CH:10][C:6]=1[C:7](O)=[O:8])(O)=[O:2].[NH2:16]C(N)=O>O>[C:1]1(=[O:2])[CH2:4][c:5]2[c:6]([cH:10][cH:11][c:12]([O:14][CH3:15])[cH:13]2)[C:7](=[O:8])[NH:16]1"]}
+{"input": "C=CCC(C=C)OCCCCCCCCCCBr", "output": "BrCCCCCCCCCCBr.C=CCC(O)C=C", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]=[CH:2][CH:3]([CH2:4][CH:5]=[CH2:6])[OH:7].Br[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18][CH2:17][CH2:16][CH2:15][CH2:14][CH2:13][Br:12]>O1CCCC1.[Na+].[H][H]>[CH2:1]=[CH:2][CH:3]([CH2:4][CH:5]=[CH2:6])[O:7][CH2:22][CH2:21][CH2:20][CH2:19][CH2:18][CH2:17][CH2:16][CH2:15][CH2:14][CH2:13][Br:12]"]}
+{"input": "CCCCNC1=NC(N)=C2NC(=O)N(CCCC3CCOC(C)(C)C3)C2=N1", "output": "CCCCNC1=NC(N)=C2N=C(OC)N(CCCC3CCOC(C)(C)C3)C2=N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C[O:33][c:18]1[n:17][c:16]2[c:15]([NH2:35])[n:14][c:13]([NH:12][CH2:8][CH2:9][CH2:10][CH3:11])[n:21][c:20]2[n:19]1[CH2:22][CH2:23][CH2:24][CH:25]1[CH2:26][C:27]([CH3:31])([CH3:32])[O:28][CH2:29][CH2:30]1>CO.C(Cl)Cl.CO.Cl.C1COCCO1>[CH2:8]([CH2:9][CH2:10][CH3:11])[NH:12][c:13]1[n:14][c:15]([NH2:35])[c:16]2[nH:17][c:18](=[O:33])[n:19]([CH2:22][CH2:23][CH2:24][CH:25]3[CH2:26][C:27]([CH3:31])([CH3:32])[O:28][CH2:29][CH2:30]3)[c:20]2[n:21]1"]}
+{"input": "O=C(O)C1=NC=C(CC2=CC=CC=C2)O1", "output": "CCOC(=O)C1=NC=C(CC2=CC=CC=C2)O1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CC[O:3][C:4](=[O:5])[c:6]1[o:7][c:8]([CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:9][n:10]1>CO.O.O.[OH-].[Li+]>[O:3]=[C:4]([OH:5])[c:6]1[o:7][c:8]([CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:9][n:10]1"]}
+{"input": "C=C(C)COCC1(C)CC=CO1", "output": "C=C(C)CCl.CC(C)(C)[O-].OCC1=CC=CO1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[CH2:1][C:2]([CH3:3])=[CH2:4].CC(C)([O-])[CH3:6].[CH2:12]([c:13]1[cH:14][cH:15][cH:16][o:17]1)[OH:18]>CS(C)=O.[K+].O>[CH2:1]([C:2]([CH3:3])=[CH2:4])[O:18][CH2:12][C:13]1([CH3:6])[CH2:14][CH:15]=[CH:16][O:17]1"]}
+{"input": "COC1=CC(F)=CC=C1C1=CC=NC=C1N(CC1=NC=CO1)C(=O)OC(C)(C)C", "output": "CC(C)(C)OC(=O)N(CC1=NC=CO1)C1=CN=CC=C1I.COC1=CC(F)=CC=C1B(O)O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6](=[O:21])[N:7]([C:14]1[CH:15]=[N:16][CH:17]=[CH:18][C:19]=1I)[CH2:8][C:9]1[O:10][CH:11]=[CH:12][N:13]=1)([CH3:4])([CH3:3])[CH3:2].[F:22][C:23]1[CH:28]=[CH:27][C:26](B(O)O)=[C:25]([O:32][CH3:33])[CH:24]=1>CCCCCCC.CCOC(C)=O>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([N:7]([CH2:8][c:9]1[o:10][cH:11][cH:12][n:13]1)[c:14]1[cH:15][n:16][cH:17][cH:18][c:19]1-[c:26]1[c:25]([O:32][CH3:33])[cH:24][c:23]([F:22])[cH:28][cH:27]1)=[O:21]"]}
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+{"input": "CS(=O)(=O)CC1=CC=CC(NC2=NC=NC(C3=CC=C(F)C=C3OCC3=CC=CC(F)=C3F)=N2)=C1", "output": "CS(=O)(=O)CC1=CC=CC(NC2=NC=NC(C3=CC=C(F)C=C3F)=N2)=C1.OCC1=CC=CC(F)=C1F", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["F[C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[C:9]1[N:14]=[CH:13][N:12]=[C:11]([NH:15][C:16]2[CH:21]=[CH:20][CH:19]=[C:18]([CH2:22][S:23]([CH3:26])(=[O:25])=[O:24])[CH:17]=2)[N:10]=1.[F:27][C:28]1[C:35]([F:36])=[CH:34][CH:33]=[CH:32][C:29]=1[CH2:30][OH:31]>>[c:2]1([O:31][CH2:30][c:29]2[c:28]([F:27])[c:35]([F:36])[cH:34][cH:33][cH:32]2)[c:3](-[c:9]2[n:10][c:11]([NH:15][c:16]3[cH:17][c:18]([CH2:22][S:23](=[O:24])(=[O:25])[CH3:26])[cH:19][cH:20][cH:21]3)[n:12][cH:13][n:14]2)[cH:4][cH:5][c:6]([F:8])[cH:7]1"]}
+{"input": "O=C(O)CCOC1=CC=CC(/C=C/C2=NC3=CC=CC=C3S2)=C1", "output": "O=C1CCO1.OC1=CC=CC(/C=C/C2=NC3=CC=CC=C3S2)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[OH:3][c:4]1[cH:5][c:6](/[CH:7]=[CH:8]/[c:9]2[s:10][c:11]3[c:12]([n:13]2)[cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][cH:20]1.[C:21]1(=[O:25])[CH2:22][CH2:23][O:24]1>CN(C)C=O.[Na+]>[O:3]([c:4]1[cH:5][c:6](/[CH:7]=[CH:8]/[c:9]2[s:10][c:11]3[c:12]([n:13]2)[cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][cH:20]1)[CH2:23][CH2:22][C:21](=[O:24])[OH:25]"]}
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+{"input": "COC(=O)C1=CC=C(C)C(C2=C(Cl)NC(C)=N2)=C1", "output": "COC(=O)C1=CC=C(C)C(C2=CN=C(C)N2)=C1.O=C1CCC(=O)N1Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][C:2]1[CH:11]=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[CH:4][C:3]=1[C:12]1[NH:16][C:15]([CH3:17])=[N:14][CH:13]=1.C1C(=O)N([Cl:25])C(=O)C1>C(Cl)(Cl)(Cl)Cl>[CH3:1][c:2]1[c:3](-[c:12]2[c:13]([Cl:25])[nH:14][c:15]([CH3:17])[n:16]2)[cH:4][c:5]([C:6](=[O:7])[O:8][CH3:9])[cH:10][cH:11]1"]}
+{"input": "CCN1CCN(CC2=CC=C(Br)N=C2)CC1", "output": "CCN1CCNCC1.O=CC1=CC=C(Br)N=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([CH3:2])[N:3]1[CH2:4][CH2:5][NH:6][CH2:7][CH2:8]1.O=[CH:16][c:13]1[cH:12][cH:11][c:10]([Br:9])[n:15][cH:14]1>C(Cl)Cl.CC(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].[OH-].[Na+]>[CH2:1]([CH3:2])[N:3]1[CH2:4][CH2:5][N:6]([CH2:16][c:13]2[cH:12][cH:11][c:10]([Br:9])[n:15][cH:14]2)[CH2:7][CH2:8]1"]}
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+{"input": "C=CCOC(C)C(=O)C1=CC=CC=C1", "output": "C=CCBr.CC(O)C(=O)C1=CC=CC=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[OH:1][CH:2]([C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[CH3:11].Br[CH2:12][CH:13]=[CH2:14]>CC(C)=O.[I-].[K+].O=C([O-])[O-].[K+].[K+]>[O:1]([CH:2]([C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[CH3:11])[CH2:14][CH:13]=[CH2:12]"]}
+{"input": "C=C1CC2CC3CCCCCC3(O2)C1=C", "output": "C=C=C(CC(O)CC1CCCCCC1=O)C[Si](C)(C)C", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C[Si](C)(C)[CH2:21][C:18]([CH2:17][CH:7](O)[CH2:8][CH:9]1[C:10](=[O:16])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]1)=[C:19]=[CH2:20]>CCOC(C)=O.CCOCC.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.O>[CH:7]12[CH2:8][CH:9]3[C:10]([CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]3)([O:16]1)[C:19](=[CH2:20])[C:18](=[CH2:21])[CH2:17]2"]}
+{"input": "NC(CCC(F)(F)C(F)(F)F)C1=CC=CC=N1", "output": "NO.O=C(CCC(F)(F)C(F)(F)F)C1=CC=CC=N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O[NH2:1].O=[C:7]([CH2:6][CH2:5][C:4]([F:3])([C:15]([F:16])([F:17])[F:18])[F:19])[c:9]1[n:10][cH:11][cH:12][cH:13][cH:14]1>CO.C(O)(C(F)(F)F)=O.[Zn].[OH-].[Na+]>[NH2:1][CH:7]([CH2:6][CH2:5][C:4]([F:3])([C:15]([F:16])([F:17])[F:18])[F:19])[c:9]1[n:10][cH:11][cH:12][cH:13][cH:14]1"]}
+{"input": "COC1=CC=C(CN2C=NC3=C(N[C@@H](C)C4=CC5=CC=CC(Cl)=C5C(/C(N)=N/O)=N4)N=CN=C32)C=C1", "output": "COC1=CC=C(CN2C=NC3=C(N[C@@H](C)C4=CC5=CC=CC(Cl)=C5C(C#N)=N4)N=CN=C32)C=C1.NO", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Cl:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[cH:7][c:8]([C@H:14]([CH3:15])[NH:16][c:17]3[c:18]4[n:19][cH:20][n:21]([CH2:26][c:27]5[cH:28][cH:29][c:30]([O:33][CH3:34])[cH:31][cH:32]5)[c:22]4[n:23][cH:24][n:25]3)[n:9][c:10]([C:12]#[N:13])[c:11]12.[NH2:36][OH:37]>CCO.Cl.[OH-].[Na+].O>[Cl:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[cH:7][c:8]([C@H:14]([CH3:15])[NH:16][c:17]3[c:18]4[n:19][cH:20][n:21]([CH2:26][c:27]5[cH:28][cH:29][c:30]([O:33][CH3:34])[cH:31][cH:32]5)[c:22]4[n:23][cH:24][n:25]3)[n:9][c:10](/[C:12]([NH2:13])=[N:36]/[OH:37])[c:11]12"]}
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+{"input": "CC(C)(C)OC(=O)N1CC[C@H](C2=CC=C(OCCCOCC3CC3)C=C2)[C@@H](OCC2=CC=C3CCCN(CCCOS(C)(=O)=O)C3=C2)C1", "output": "CC(C)(C)OC(=O)N1CC[C@H](C2=CC=C(OCCCOCC3CC3)C=C2)[C@@H](OCC2=CC=C3CCCN(CCCO)C3=C2)C1.CS(=O)(=O)Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][C@H:11]([C:14]2[CH:19]=[CH:18][C:17]([O:20][CH2:21][CH2:22][CH2:23][O:24][CH2:25][CH:26]3[CH2:28][CH2:27]3)=[CH:16][CH:15]=2)[C@@H:10]([O:29][CH2:30][C:31]2[CH:40]=[C:39]3[C:34]([CH2:35][CH2:36][CH2:37][N:38]3[CH2:41][CH2:42][CH2:43][OH:44])=[CH:33][CH:32]=2)[CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[CH3:45][S:46](Cl)(=[O:48])=[O:47]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][C@H:10]([O:29][CH2:30][c:31]2[cH:32][cH:33][c:34]3[c:39]([cH:40]2)[N:38]([CH2:41][CH2:42][CH2:43][O:44][S:46]([CH3:45])(=[O:47])=[O:48])[CH2:37][CH2:36][CH2:35]3)[C@@H:11]([c:14]2[cH:15][cH:16][c:17]([O:20][CH2:21][CH2:22][CH2:23][O:24][CH2:25][CH:26]3[CH2:27][CH2:28]3)[cH:18][cH:19]2)[CH2:12][CH2:13]1"]}
+{"input": "C1=CC=C2C(=C1)CC[C@H]2NC1=CC=C2C(N3CCOCC3)=CC=CC2=N1", "output": "C1COCCN1.ClC1=CC=C2C(I)=CC=CC2=N1.N[C@@H]1CCC2=CC=CC=C21", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["I[C:2]1[CH:11]=[CH:10][CH:9]=[C:8]2[C:3]=1[CH:4]=[CH:5][C:6](Cl)=[N:7]2.[NH2:13][C@H:14]1[C:22]2[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=2)[CH2:16][CH2:15]1.[NH:23]1[CH2:28][CH2:27][O:26][CH2:25][CH2:24]1>>[c:2]1([N:23]2[CH2:24][CH2:25][O:26][CH2:27][CH2:28]2)[c:3]2[cH:4][cH:5][c:6]([NH:13][C@@H:14]3[CH2:15][CH2:16][c:17]4[cH:18][cH:19][cH:20][cH:21][c:22]43)[n:7][c:8]2[cH:9][cH:10][cH:11]1"]}
+{"input": "CCC1=CC2=C(NC(=O)N(CCC3=CC=CC=C3)C2=O)S1", "output": "CCC1=CC(C(=O)OC)=C(N)S1.NCCC1=CC=CC=C1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C[O:9][C:7](=O)[c:6]1[c:2]([NH2:1])[s:3][c:4]([CH2:11][CH3:12])[cH:5]1.ClC(Cl)(Cl)O[C:17](OC(Cl)(Cl)Cl)=[O:23].[c:32]1([CH2:38][CH2:39][NH2:40])[cH:33][cH:34][cH:35][cH:36][cH:37]1>C(Cl)Cl.CCN(CC)CC>[nH:1]1[c:2]2[s:3][c:4]([CH2:11][CH3:12])[cH:5][c:6]2[c:7](=[O:9])[n:40]([CH2:39][CH2:38][c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:17]1=[O:23]"]}
+{"input": "CN(C)CCCCCCCCCCCCO", "output": "CNC.OCCCCCCCCCCCCBr", "task": "retrosynthesis", "split": "test", "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][OH:14].[CH3:15][NH:16][CH3:17]>O1CCCC1.C(OCC)(=O)C>[CH2:2]([CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][OH:14])[N:16]([CH3:15])[CH3:17]"]}
+{"input": "CC[C@@H]1CNCC[C@H]1NC1=C(C(N)=O)C=NN2C=C(Br)C=C12", "output": "CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC1=C(C(N)=O)C=NN2C=C(Br)C=C12", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CC(C)(C)OC(=O)[N:14]1[CH2:13][C@@H:12]([CH2:24][CH3:25])[C@H:11]([NH:10][c:9]2[c:4]3[cH:3][c:2]([Br:1])[cH:29][n:5]3[n:6][cH:7][c:8]2[C:26]([NH2:27])=[O:28])[CH2:16][CH2:15]1>ClCCl.O=C(O)C(F)(F)F>[Br:1][c:2]1[cH:3][c:4]2[n:5]([n:6][cH:7][c:8]([C:26]([NH2:27])=[O:28])[c:9]2[NH:10][C@H:11]2[C@H:12]([CH2:24][CH3:25])[CH2:13][NH:14][CH2:15][CH2:16]2)[cH:29]1"]}
+{"input": "O=C(O)C1=CC=C(COCC(F)(F)F)N=C1", "output": "COC(=O)C1=CC=C(CO)N=C1.O=S(=O)(OCC(F)(F)F)C(F)(F)F", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C[O:9][C:7]([c:6]1[cH:5][n:4][c:3]([CH2:2][OH:1])[cH:12][cH:11]1)=[O:8].O=S(=O)(O[CH2:21][C:22]([F:23])([F:24])[F:25])C(F)(F)F>O1CCCC1.O.[Na+].O.[OH-].[Li+]>[O:1]([CH2:2][c:3]1[n:4][cH:5][c:6]([C:7](=[O:8])[OH:9])[cH:11][cH:12]1)[CH2:21][C:22]([F:23])([F:24])[F:25]"]}
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+{"input": "COC(=O)C1=CC=C(C2=CN=C(N)N=C2)C=C1Cl", "output": "CC1(C)OB(C2=CN=C(N)N=C2)OC1(C)C.COC(=O)C1=CC=C(Br)C=C1Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[c:8]1[cH:9][c:10]([Cl:18])[c:11]([C:12](=[O:13])[O:14][CH3:15])[cH:16][cH:17]1.CC1(C)OB([c:27]2[cH:28][n:29][c:30]([NH2:33])[n:31][cH:32]2)OC1(C)C>O.C1(C)C=CC=CC=1.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=C([O-])[O-].[K+].[K+]>[c:8]1(-[c:27]2[cH:28][n:29][c:30]([NH2:33])[n:31][cH:32]2)[cH:9][c:10]([Cl:18])[c:11]([C:12](=[O:13])[O:14][CH3:15])[cH:16][cH:17]1"]}
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+{"input": "CCOC(=O)C1=CN(CCl)N=C1C(F)(F)F", "output": "CCOC(=O)C1=CN(CO)N=C1C(F)(F)F.O=S(Cl)Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O[CH2:2][N:3]1[CH:7]=[C:6]([C:8]([O:10][CH2:11][CH3:12])=[O:9])[C:5]([C:13]([F:16])([F:15])[F:14])=[N:4]1.S(Cl)([Cl:19])=O>ClCCl>[CH2:2]([n:3]1[n:4][c:5]([C:13]([F:14])([F:15])[F:16])[c:6]([C:8](=[O:9])[O:10][CH2:11][CH3:12])[cH:7]1)[Cl:19]"]}
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+{"input": "C1=CC(NCC2=CC=CS2)=CC(C2=NNC3=NC(NCCN4CCOCC4)=NC=C23)=C1", "output": "C[Si](C)(C)CCOCN1N=C(C2=CC=CC(NCC3=CC=CS3)=C2)C2=CN=C(NCCN3CCOCC3)N=C21", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C[Si](C)(C)CCOC[n:16]1[c:14]2[c:13]([cH:12][n:11][c:10]([NH:9][CH2:8][CH2:7][N:1]3[CH2:2][CH2:3][O:4][CH2:5][CH2:6]3)[n:15]2)[c:18](-[c:19]2[cH:20][c:21]([NH:25][CH2:26][c:27]3[s:28][cH:29][cH:30][cH:31]3)[cH:22][cH:23][cH:24]2)[n:17]1>ClCCl.O=C(O)C(F)(F)F>[N:1]1([CH2:7][CH2:8][NH:9][c:10]2[n:11][cH:12][c:13]3[c:14]([n:15]2)[nH:16][n:17][c:18]3-[c:19]2[cH:20][c:21]([NH:25][CH2:26][c:27]3[s:28][cH:29][cH:30][cH:31]3)[cH:22][cH:23][cH:24]2)[CH2:2][CH2:3][O:4][CH2:5][CH2:6]1"]}
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+{"input": "CCC1(O)C(C)(C)CCCCC1(C)C", "output": "CC1(C)CCCCC(C)(C)C1=O.CCBr", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:1][CH3:2].[CH3:5][C:6]1([CH3:16])[C:7](=[O:15])[C:8]([CH3:13])([CH3:14])[CH2:9][CH2:10][CH2:11][CH2:12]1>C(OCC)C.[Li]>[CH2:1]([CH3:2])[C:7]1([OH:15])[C:6]([CH3:5])([CH3:16])[CH2:12][CH2:11][CH2:10][CH2:9][C:8]1([CH3:13])[CH3:14]"]}
+{"input": "CNCCOC(=O)C1=CC=CC=C1", "output": "CNCCO.O=C(Cl)C1=CC=CC=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][NH:2][CH2:3][CH2:4][OH:5].Cl[C:12]([c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)=[O:19]>N1C=CC=CC=1.CCOC(C)=O>[CH3:1][NH:2][CH2:3][CH2:4][O:5][C:12]([c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)=[O:19]", "[CH3:1][NH:2][CH2:3][CH2:4][OH:5].Cl[C:27]([c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1)=[O:34]>N1C=CC=CC=1.CCOC(C)=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C>[CH3:1][NH:2][CH2:3][CH2:4][O:5][C:27]([c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1)=[O:34]"]}
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+{"input": "O=C1CCC2=CC(OCCCCC3=NN=NN3C3CCCCC3)=CC=C2N1C(=O)CC(CBr)CBr", "output": "O=C(Cl)CC(CBr)CBr.O=C1CCC2=CC(OCCCCC3=NN=NN3C3CCCCC3)=CC=C2N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([n:7]2[n:8][n:9][n:10][c:11]2[CH2:12][CH2:13][CH2:14][CH2:15][O:16][c:17]2[cH:18][c:19]3[c:24]([cH:25][cH:26]2)[NH:23][C:22](=[O:27])[CH2:21][CH2:20]3)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.Cl[C:39]([CH2:38][CH:37]([CH2:36][Br:35])[CH2:42][Br:43])=[O:40]>C1COCC1.CCN(CC)CC>[CH:1]1([n:7]2[n:8][n:9][n:10][c:11]2[CH2:12][CH2:13][CH2:14][CH2:15][O:16][c:17]2[cH:18][c:19]3[c:24]([cH:25][cH:26]2)[N:23]([C:39]([CH2:38][CH:37]([CH2:36][Br:35])[CH2:42][Br:43])=[O:40])[C:22](=[O:27])[CH2:21][CH2:20]3)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1"]}
+{"input": "COC(=O)[C@H](Cl)CCN", "output": "COC(=O)[C@@H](O)CCN.Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[ClH:1].O[C@@H:5]([CH2:4][CH2:3][NH2:2])[C:6](=[O:7])[O:8][CH3:9]>N1C=CC=CC=1.Cl.C1COCCO1.O=S(Cl)Cl>[Cl:1][C@H:5]([CH2:4][CH2:3][NH2:2])[C:6](=[O:7])[O:8][CH3:9]", "[ClH:1].O[C@@H:5]([CH2:4][CH2:3][NH2:2])[C:6](=[O:7])[O:8][CH3:9]>O=S(Cl)Cl>[Cl:1][C@H:5]([CH2:4][CH2:3][NH2:2])[C:6](=[O:7])[O:8][CH3:9]", "[ClH:1].O[C@@H:5]([CH2:4][CH2:3][NH2:2])[C:6](=[O:7])[O:8][CH3:9]>N1C=CC=CC=1.C1COCCO1.O=S(Cl)Cl>[Cl:1][C@H:5]([CH2:4][CH2:3][NH2:2])[C:6](=[O:7])[O:8][CH3:9]", "[ClH:1].O[C@@H:5]([CH2:4][CH2:3][NH2:2])[C:6](=[O:7])[O:8][CH3:9]>N1C=CC=CC=1.O1CCOCC1.O=S(Cl)Cl>[Cl:1][C@H:5]([CH2:4][CH2:3][NH2:2])[C:6](=[O:7])[O:8][CH3:9]", "[ClH:1].O[C@@H:5]([CH2:4][CH2:3][NH2:2])[C:6](=[O:7])[O:8][CH3:9]>Cl.C1COCCO1.O=S(Cl)Cl>[Cl:1][C@H:5]([CH2:4][CH2:3][NH2:2])[C:6](=[O:7])[O:8][CH3:9]"]}
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+{"input": "CCN1C=C(C2=CC=NC3=C2C=CN3)C(C2=CC=C(NC(=O)NC(C)(C)C)C=C2)=N1", "output": "CC(C)(C)N=C=O.CCN1C=C(C2=CC=NC3=C2C=CN3)C(C2=CC=C(N)C=C2)=N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([N:3]1[CH:7]=[C:6]([C:8]2[CH:13]=[CH:12][N:11]=[C:10]3[NH:14][CH:15]=[CH:16][C:9]=23)[C:5]([C:17]2[CH:23]=[CH:22][C:20]([NH2:21])=[CH:19][CH:18]=2)=[N:4]1)[CH3:2].[C:24]([N:28]=[C:29]=[O:30])([CH3:27])([CH3:26])[CH3:25]>>[CH2:1]([CH3:2])[n:3]1[n:4][c:5](-[c:17]2[cH:18][cH:19][c:20]([NH:21][C:29]([NH:28][C:24]([CH3:25])([CH3:26])[CH3:27])=[O:30])[cH:22][cH:23]2)[c:6](-[c:8]2[c:9]3[c:10]([n:11][cH:12][cH:13]2)[nH:14][cH:15][cH:16]3)[cH:7]1"]}
+{"input": "NC(=S)NC1=CC(C(=O)O)=CC(C(=O)O)=C1", "output": "C1=CC=NC=C1.O=C(O)C1=CC(N=C=S)=CC(C(=O)O)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1](=[O:2])([OH:3])[c:4]1[cH:5][c:6]([N:13]=[C:14]=[S:15])[cH:7][c:8]([C:10](=[O:11])[OH:12])[cH:9]1.c1cc[n:17]cc1>[Na].O>[C:1](=[O:2])([OH:3])[c:4]1[cH:5][c:6]([NH:13][C:14](=[S:15])[NH2:17])[cH:7][c:8]([C:10](=[O:11])[OH:12])[cH:9]1"]}
+{"input": "CCOC(=O)C1=CC=C(OCC(O)CNC(C)(C)C)C(C2=NNC(=O)C=C2)=C1", "output": "CC(C)(C)NCC(O)COC1=CC=C(C(=O)O)C=C1C1=NNC(=O)C=C1.CCO", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH3:2])([CH3:3])([CH3:4])[NH:5][CH2:6][CH:7]([CH2:8][O:9][c:10]1[c:11](-[c:19]2[n:20][nH:21][c:22](=[O:25])[cH:23][cH:24]2)[cH:12][c:13]([C:14](=[O:15])[OH:16])[cH:17][cH:18]1)[OH:26].O[CH2:27][CH3:28]>Cl>[C:1]([CH3:2])([CH3:3])([CH3:4])[NH:5][CH2:6][CH:7]([CH2:8][O:9][c:10]1[c:11](-[c:19]2[n:20][nH:21][c:22](=[O:25])[cH:23][cH:24]2)[cH:12][c:13]([C:14](=[O:15])[O:16][CH2:27][CH3:28])[cH:17][cH:18]1)[OH:26]"]}
+{"input": "CC(C)(C)[Si](C)(C)C#CC1=NC=C(Br)C=C1F", "output": "C#C[Si](C)(C)C(C)(C)C.FC1=CC(Br)=CN=C1Br", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]([CH3:2])([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[C:8]#[CH:9].Br[c:11]1[n:12][cH:13][c:14]([Br:18])[cH:15][c:16]1[F:17]>C1COCC1.[Cu]I.CCN(CC)CC>[C:1]([CH3:2])([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[C:8]#[C:9][c:11]1[n:12][cH:13][c:14]([Br:18])[cH:15][c:16]1[F:17]", "Br[C:2]1[C:7]([F:8])=[CH:6][C:5]([Br:9])=[CH:4][N:3]=1.[C:10]([Si:14]([C:17]#[CH:18])([CH3:16])[CH3:15])([CH3:13])([CH3:12])[CH3:11]>>[c:2]1([C:18]#[C:17][Si:14]([C:10]([CH3:11])([CH3:12])[CH3:13])([CH3:15])[CH3:16])[n:3][cH:4][c:5]([Br:9])[cH:6][c:7]1[F:8]"]}
+{"input": "O=C(OCCCNCC1=CC=NC=C1)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21", "output": "O=C(Cl)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21.OCCCNCC1=CC=NC=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[n:1]1[cH:2][cH:3][c:4]([CH2:7][NH:8][CH2:9][CH2:10][CH2:11][OH:12])[cH:5][cH:6]1.Cl[C:35]([N:34]1[c:28]2[cH:27][c:26]([Cl:25])[cH:43][cH:42][c:29]2[O:30][c:31]2[c:32]([cH:38][cH:39][cH:40][cH:41]2)[CH2:33]1)=[O:36]>C1COCC1.[Li].[Li]CCCC.CCCCCC>[n:1]1[cH:2][cH:3][c:4]([CH2:7][NH:8][CH2:9][CH2:10][CH2:11][O:12][C:35]([N:34]2[c:28]3[cH:27][c:26]([Cl:25])[cH:43][cH:42][c:29]3[O:30][c:31]3[c:32]([cH:38][cH:39][cH:40][cH:41]3)[CH2:33]2)=[O:36])[cH:5][cH:6]1"]}
+{"input": "COCN1C(C)=NC2=C(O)C=C(C(=O)N(C)C)C=C21", "output": "COCN1C(C)=NC2=C(OCC3=CC=CC=C3)C=C(C(=O)N(C)C)C=C21", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["c1ccc(C[O:18][c:16]2[c:8]3[c:7]([cH:6][c:5]([C:3]([N:2]([CH3:1])[CH3:26])=[O:4])[cH:17]2)[n:11]([CH2:12][O:13][CH3:14])[c:10]([CH3:15])[n:9]3)cc1>C(O)C.[Pd].CC(=O)O>[CH3:1][N:2]([C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([n:9][c:10]([CH3:15])[n:11]2[CH2:12][O:13][CH3:14])[c:16]([OH:18])[cH:17]1)[CH3:26]"]}
+{"input": "CC(C)C1(C)OC1(Cl)C(=O)OC(C)(C)C", "output": "CC(=O)C(C)C.CC(C)(C)OC(=O)C(Cl)Cl", "task": "retrosynthesis", "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>[CH:1]([CH3:2])([CH3:3])[C:4]1([CH3:6])[O:5][C:8]1([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[Cl:16]", "[CH:1]([CH3:2])([CH3:3])[C:4](=[O:5])[CH3:6].Cl[CH:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[Cl:16]>O1CCCC1.O>[CH:1]([CH3:2])([CH3:3])[C:4]1([CH3:6])[O:5][C:8]1([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[Cl:16]"]}
+{"input": "CN(C)C(C1=C(O)C(=O)C=CN1C)C(F)(F)F", "output": "CN1C=CC(=O)C(O)=C1C(O)C(F)(F)F.CNC", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O[CH:10]([c:3]1[c:2]([OH:1])[c:7](=[O:8])[cH:6][cH:5][n:4]1[CH3:9])[C:11]([F:12])([F:13])[F:14].[CH3:17][NH:18][CH3:19]>C(#N)C.Cl.CCN(CC)CC>[OH:1][c:2]1[c:3]([CH:10]([C:11]([F:12])([F:13])[F:14])[N:18]([CH3:17])[CH3:19])[n:4]([CH3:9])[cH:5][cH:6][c:7]1=[O:8]"]}
+{"input": "CC1=CC(C2(O)C(=O)NC3=CC=CC=C32)=CC(C)=C1O[Si](C)(C)C(C)(C)C", "output": "CC1=CC(Br)=CC(C)=C1O[Si](C)(C)C(C)(C)C.O=C1NC2=CC=CC=C2C1=O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[c:2]1[cH:3][c:4]([CH3:17])[c:5]([O:6][Si:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[CH3:13])[c:14]([CH3:16])[cH:15]1.[NH:29]1[C:30](=[O:31])[C:32](=[O:33])[c:34]2[cH:35][cH:36][cH:37][cH:38][c:39]21>C1COCC1.[Li]CCCC.CCCCCC.[NH4+].[Cl-]>[c:2]1([C:32]2([OH:33])[C:30](=[O:31])[NH:29][c:39]3[c:34]2[cH:35][cH:36][cH:37][cH:38]3)[cH:3][c:4]([CH3:17])[c:5]([O:6][Si:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[CH3:13])[c:14]([CH3:16])[cH:15]1"]}
+{"input": "CCC1=NN(CCCCCCOCCCCC2=CC=CC=C2)C2=CC(C(=O)OC)=CC=C12", "output": "BrCCCCCCOCCCCC1=CC=CC=C1.CCC1=NNC2=CC(C(=O)OC)=CC=C12", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][C:3]([C:5]1[CH:13]=[C:12]2[C:8]([C:9]([CH2:14][CH3:15])=[N:10][NH:11]2)=[CH:7][CH:6]=1)=[O:4].[C:16]1([CH2:22][CH2:23][CH2:24][CH2:25][O:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]Br)[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([CH2:14][CH3:15])[n:10][n:11]([CH2:32][CH2:31][CH2:30][CH2:29][CH2:28][CH2:27][O:26][CH2:25][CH2:24][CH2:23][CH2:22][c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[c:12]2[cH:13]1"]}
+{"input": "ClC1=CC2=C(C=C1Cl)[C@@H]1CCNCC[C@H]1N2", "output": "O=C(C1=CC=CC=C1)N1CCC2NC3=CC(Cl)=C(Cl)C=C3C2CC1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O=C(c1ccccc1)[N:9]1[CH2:10][CH2:11][CH:12]2[NH:13][c:14]3[cH:15][c:16]([Cl:24])[c:17]([Cl:23])[cH:18][c:19]3[CH:20]2[CH2:21][CH2:22]1>O.[OH-].[K+].OCCO>[NH:9]1[CH2:10][CH2:11][C@H:12]2[NH:13][c:14]3[cH:15][c:16]([Cl:24])[c:17]([Cl:23])[cH:18][c:19]3[C@@H:20]2[CH2:21][CH2:22]1"]}
+{"input": "COC1=CC=C2C(=C1)CN(C1CC1)C(=O)CCN2CCC1=CC=C(Cl)C=C1", "output": "COC1=CC=C2NCCC(=O)N(C3CC3)CC2=C1.O=CCC1=CC=C(Cl)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH:1]1([N:4]2[CH2:5][c:6]3[c:7]([cH:13][cH:14][c:15]([O:17][CH3:18])[cH:16]3)[NH:8][CH2:9][CH2:10][C:11]2=[O:12])[CH2:2][CH2:3]1.O=[CH:31][CH2:30][c:27]1[cH:26][cH:25][c:24]([Cl:23])[cH:29][cH:28]1>ClC(Cl)C.CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].O=C([O-])O.[Na+]>[CH:1]1([N:4]2[CH2:5][c:6]3[c:7]([cH:13][cH:14][c:15]([O:17][CH3:18])[cH:16]3)[N:8]([CH2:31][CH2:30][c:27]3[cH:26][cH:25][c:24]([Cl:23])[cH:29][cH:28]3)[CH2:9][CH2:10][C:11]2=[O:12])[CH2:2][CH2:3]1"]}
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+{"input": "CCCC(CCC)N1C=CC2=CC(C3=C(CC)C=CC=C3CC)=NC=C21", "output": "CCC1=CC=CC(CC)=C1C1=CC2=C(C=N1)NC=C2.CCCC(Br)CCC", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([CH3:2])[c:3]1[c:4](-[c:11]2[cH:12][c:13]3[c:14]([cH:15][n:16]2)[nH:17][cH:18][cH:19]3)[c:5]([CH2:9][CH3:10])[cH:6][cH:7][cH:8]1.Br[CH:23]([CH2:24][CH2:25][CH3:26])[CH2:27][CH2:28][CH3:29]>CN(C=O)C.CCOC(C)=O.[Na+].O>[CH2:1]([CH3:2])[c:3]1[c:4](-[c:11]2[cH:12][c:13]3[c:14]([cH:15][n:16]2)[n:17]([CH:23]([CH2:24][CH2:25][CH3:26])[CH2:27][CH2:28][CH3:29])[cH:18][cH:19]3)[c:5]([CH2:9][CH3:10])[cH:6][cH:7][cH:8]1"]}
+{"input": "COC(=O)C1=CC(C2=CC=CC(F)=C2)=CC(F)=C1C", "output": "CC(=O)[O-].CC1=C(F)C=C(C2=CC=CC(F)=C2)C=C1Br.CO", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[c:2]1[c:3]([CH3:16])[c:4]([F:15])[cH:5][c:6](-[c:8]2[cH:9][c:10]([F:14])[cH:11][cH:12][cH:13]2)[cH:7]1.C[C:17](=[O:19])[O-:20].O[CH3:24]>C1COCC1.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.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].[K+].[C]=O>[c:2]1([C:17](=[O:19])[O:20][CH3:24])[c:3]([CH3:16])[c:4]([F:15])[cH:5][c:6](-[c:8]2[cH:9][c:10]([F:14])[cH:11][cH:12][cH:13]2)[cH:7]1"]}
+{"input": "COC1=C2CCC(CCOS(C)(=O)=O)CCC2=C(OC)C(OC)=C1OC", "output": "COC1=C2CCC(CCO)CCC2=C(OC)C(OC)=C1OC.CS(=O)(=O)Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][O:2][c:3]1[c:4]([O:21][CH3:22])[c:5]([O:19][CH3:20])[c:6]([O:17][CH3:18])[c:7]2[c:8]1[CH2:9][CH2:10][CH:11]([CH2:14][CH2:15][OH:16])[CH2:12][CH2:13]2.Cl[S:31]([CH3:30])(=[O:32])=[O:33]>C(#N)C.CCN(CC)CC.O=C([O-])O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([O:21][CH3:22])[c:5]([O:19][CH3:20])[c:6]([O:17][CH3:18])[c:7]2[c:8]1[CH2:9][CH2:10][CH:11]([CH2:14][CH2:15][O:16][S:31]([CH3:30])(=[O:32])=[O:33])[CH2:12][CH2:13]2"]}
+{"input": "CC1=C(C2=CC=CC=C2)C2=CC3=C(C=C2C1[Si](C)(C)NC(C)(C)C)CCC3", "output": "CC(C)(C)N.CC1=C(C2=CC=CC=C2)C2=CC3=C(C=C2C1[Si](C)(C)Cl)CCC3", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[Si:2]([CH:3]1[C:4]([CH3:21])=[C:5]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:6]2[cH:7][c:8]3[c:12]([cH:13][c:14]21)[CH2:11][CH2:10][CH2:9]3)([CH3:22])[CH3:23].[C:31]([CH3:32])([CH3:33])([CH3:34])[NH2:35]>CCCCCC.CCN(CC)CC>[Si:2]([CH:3]1[C:4]([CH3:21])=[C:5]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:6]2[cH:7][c:8]3[c:12]([cH:13][c:14]21)[CH2:11][CH2:10][CH2:9]3)([CH3:22])([CH3:23])[NH:35][C:31]([CH3:32])([CH3:33])[CH3:34]"]}
+{"input": "COC(=O)C1=CC=CC(NC2=CC=C(C(F)(F)F)C=C2)=C1", "output": "COC(=O)C1=CC=CC(Br)=C1.NC1=CC=C(C(F)(F)F)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[C:2]1[CH:3]=[C:4]([CH:9]=[CH:10][CH:11]=1)[C:5]([O:7][CH3:8])=[O:6].[NH2:12][C:13]1[CH:18]=[CH:17][C:16]([C:19]([F:22])([F:21])[F:20])=[CH:15][CH:14]=1>>[c:2]1([NH:12][c:13]2[cH:14][cH:15][c:16]([C:19]([F:20])([F:21])[F:22])[cH:17][cH:18]2)[cH:3][c:4]([C:5](=[O:6])[O:7][CH3:8])[cH:9][cH:10][cH:11]1"]}
+{"input": "CCOC1=CC(C=O)=CC=C1OCCCCCCCCCCCO", "output": "CCOC1=CC(C=O)=CC=C1O.OCCCCCCCCCCCBr", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([O:3][C:4]1[CH:5]=[C:6]([CH:9]=[CH:10][C:11]=1[OH:12])[CH:7]=[O:8])[CH3:2].Br[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][OH:25]>>[CH2:1]([CH3:2])[O:3][c:4]1[cH:5][c:6]([CH:7]=[O:8])[cH:9][cH:10][c:11]1[O:12][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][OH:25]"]}
+{"input": "CCC1=CC2=C(CC3=CC(Br)=CC=C32)C(CC)=C1C=O", "output": "CC1(C)OCC(Br)(OC2=CC=CC=C2)C(C)(C)O1.CCC1(CC)C2=CC(Br)=CC=C2C2=CC=C(Br)C=C21", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CC1(C)OCC(Br)([O:12][c:13]2c[cH:17][cH:16][cH:15][cH:14]2)C(C)(C)O1.CC[C:43]1(CC)[c:42]2[cH:41][c:40]([Br:39])[cH:52][cH:51][c:50]2-[c:49]2[c:44]1[cH:45][c:46](Br)[cH:47][cH:48]2>Nc1ccccc1.c1ccc(Nc2ccccc2)cc1>[O:12]=[CH:13][c:14]1[c:15]([CH2:16][CH3:17])[c:44]2[c:49]([cH:48][c:47]1[CH2:46][CH3:45])-[c:50]1[c:42]([cH:41][c:40]([Br:39])[cH:52][cH:51]1)[CH2:43]2"]}
+{"input": "COC1=CC(COC2=NNC(NC(=O)C3=CC=C(N4CCNC(C)(C)C4)S3)=C2)=CC(OC)=C1", "output": "CCOC(=O)C1=CC=C(N2CCNC(C)(C)C2)S1.COC1=CC(COC2=NNC(N)=C2)=CC(OC)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CC[O:19][C:17](=O)[c:15]1[cH:14][cH:13][c:12]([N:8]2[CH2:7][C:6]([CH3:5])([CH3:22])[NH:11][CH2:10][CH2:9]2)[s:16]1.[CH3:24][O:25][c:26]1[cH:27][c:28]([CH2:34][O:35][c:36]2[cH:37][c:38]([NH2:41])[nH:39][n:40]2)[cH:29][c:30]([O:32][CH3:33])[cH:31]1>C1(C)C=CC=CC=1.O.C(OCC)(=O)C.C[Al](C)C.Cl.O=C([O-])C(O)C(O)C(=O)[O-].[Na+].[K+]>[CH3:5][C:6]1([CH3:22])[CH2:7][N:8]([c:12]2[cH:13][cH:14][c:15]([C:17](=[O:19])[NH:41][c:38]3[cH:37][c:36]([O:35][CH2:34][c:28]4[cH:27][c:26]([O:25][CH3:24])[cH:31][c:30]([O:32][CH3:33])[cH:29]4)[n:40][nH:39]3)[s:16]2)[CH2:9][CH2:10][NH:11]1"]}
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+{"input": "O=CC1=CC=C(C2=CN3C=CC=NC3=N2)C=C1", "output": "NC1=NC=CC=N1.O=CC1=CC=C(C(=O)CBr)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Br[CH2:2][C:3]([C:5]1[CH:12]=[CH:11][C:8]([CH:9]=[O:10])=[CH:7][CH:6]=1)=O.[N:13]1[CH:18]=[CH:17][CH:16]=[N:15][C:14]=1[NH2:19]>CC(C)=O>[cH:2]1[c:3](-[c:5]2[cH:6][cH:7][c:8]([CH:9]=[O:10])[cH:11][cH:12]2)[n:19][c:14]2[n:13]1[cH:18][cH:17][cH:16][n:15]2"]}
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+{"input": "O=C(O)C1=CC=CC=C1C=CC1=CC=CC=C1Cl", "output": "ClCC1=CC=CC=C1Cl.O=C1OC(O)C2=CC=CC=C12", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[CH2:23][c:22]1[c:21]([Cl:20])[cH:28][cH:27][cH:26][cH:25]1.O=[C:37]1[c:32]2[cH:31][cH:30][cH:29][cH:34][c:33]2[CH:35]([OH:39])[O:36]1>CO.c1ccc(P(c2ccccc2)c2ccccc2)cc1.C[O-].[Na+]>[Cl:20][c:21]1[c:22]([CH:23]=[CH:37][c:32]2[cH:31][cH:30][cH:29][cH:34][c:33]2[C:35](=[O:36])[OH:39])[cH:25][cH:26][cH:27][cH:28]1"]}
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+{"input": "CCOP(=O)(Cl)CCCCC1=CC=CC=C1", "output": "CCOP(=O)(CCCCC1=CC=CC=C1)OCC.ClP(Cl)(Cl)(Cl)Cl", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH2:7][CH2:8][CH2:9][CH2:10][P:11](=[O:18])(OCC)[O:12][CH2:13][CH3:14])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.P(Cl)(Cl)(Cl)(Cl)[Cl:20]>C1C=CC=CC=1>[c:1]1([CH2:7][CH2:8][CH2:9][CH2:10][P:11]([O:12][CH2:13][CH3:14])(=[O:18])[Cl:20])[cH:2][cH:3][cH:4][cH:5][cH:6]1", "[CH2:1]([O:3][P:4]([CH2:9][CH2:10][CH2:11][CH2:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)(=O)[O:5]CC)[CH3:2].P(Cl)(Cl)(Cl)(Cl)[Cl:20]>C1C=CC=CC=1>[CH2:1]([CH3:2])[O:3][P:4](=[O:5])([CH2:9][CH2:10][CH2:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)[Cl:20]"]}
+{"input": "COC(=O)C1=CC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=NC=C1Br", "output": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)C1=CC(N)=NC=C1Br", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][C:2]1[CH:3]=[C:4]([C:9]([Br:12])=[CH:10][N:11]=1)[C:5]([O:7][CH3:8])=[O:6].[C:13](O[C:13]([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:14])([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:14]>CN(C)C1C=CN=CC=1.C(O)(C)(C)C>[N:1]([c:2]1[cH:3][c:4]([C:5](=[O:6])[O:7][CH3:8])[c:9]([Br:12])[cH:10][n:11]1)([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]"]}
+{"input": "FC(F)(F)C1=CC=C(C2=NC3=C(I)C=NN3C(C(F)(F)F)=C2)C=C1", "output": "ClI.FC(F)(F)C1=CC=C(C2=NC3=CC=NN3C(C(F)(F)F)=C2)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]([c:3]1[cH:4][c:5](-[c:12]2[cH:13][cH:14][c:15]([C:18]([F:19])([F:20])[F:21])[cH:16][cH:17]2)[n:6][c:7]2[n:8]1[n:9][cH:10][cH:11]2)([F:22])[F:23].Cl[I:29]>C(O)(=O)C.O.CC(=O)[O-].[Na+]>[F:1][C:2]([c:3]1[cH:4][c:5](-[c:12]2[cH:13][cH:14][c:15]([C:18]([F:19])([F:20])[F:21])[cH:16][cH:17]2)[n:6][c:7]2[n:8]1[n:9][cH:10][c:11]2[I:29])([F:22])[F:23]"]}
+{"input": "COC1=CC=C(S(=O)(=O)C(CCO)CC2=CC=CC=C2)C=C1", "output": "BrCC1=CC=CC=C1.C1CCOC1.COC1=CC=C(S(=O)(=O)CCCS)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["S[CH2:14][CH2:13][CH2:12][S:9]([c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:8][cH:7]1)(=[O:10])=[O:11].Br[CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1.C1CC[O:34]C1>CCCCCC.O.C(OCC)(=O)C.CN1C(=O)N(C)CCC1.[Li]CCCC.[Cl-].[NH4+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:9](=[O:10])(=[O:11])[CH:12]([CH2:13][CH2:14][OH:34])[CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[cH:7][cH:8]1"]}
+{"input": "O=C(NCCNCC1=CC=C2NC=CC2=C1)C1=C(NC2=CC=NC3=C2C=CN3)C=CS1", "output": "COC1=CC=C(CNCCNC(=O)C2=C(NC3=CC=NC4=C3C=CN4)C=CS2)C=C1.O=CC1=CC=C2NC=CC2=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CO[C:3]1[CH:30]=[CH:29][C:6]([CH2:7][NH:8][CH2:9][CH2:10][NH:11][C:12]([C:14]2[S:15][CH:16]=[CH:17][C:18]=2[NH:19][C:20]2[CH:25]=[CH:24][N:23]=[C:22]3[NH:26][CH:27]=[CH:28][C:21]=23)=[O:13])=[CH:5][CH:4]=1.[NH:31]1C2C(=CC(C=O)=CC=2)[CH:33]=[CH:32]1>>[c:3]12[cH:4][cH:5][c:6]([CH2:7][NH:8][CH2:9][CH2:10][NH:11][C:12](=[O:13])[c:14]3[s:15][cH:16][cH:17][c:18]3[NH:19][c:20]3[c:21]4[c:22]([n:23][cH:24][cH:25]3)[nH:26][cH:27][cH:28]4)[cH:29][c:30]1[cH:33][cH:32][nH:31]2"]}
+{"input": "CCC1=CC=C(C(=O)OC)C(O)=C1", "output": "C=CC1=CC=C(C(=O)OC)C(O)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[OH:1][C:2]1[CH:11]=[C:10]([CH:12]=[CH2:13])[CH:9]=[CH:8][C:3]=1[C:4]([O:6][CH3:7])=[O:5]>C(O)C.[C].[Pd]>[OH:1][c:2]1[c:3]([C:4](=[O:5])[O:6][CH3:7])[cH:8][cH:9][c:10]([CH2:12][CH3:13])[cH:11]1"]}
+{"input": "CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)OC(C)(C)C", "output": "CCCCCC(O)CC(=O)OC(C)(C)C.CCCCCCCCCCCCCCCC(=O)O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]([OH:18])(=[O:17])[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][CH3:16].O[CH:20]([CH2:29][CH2:30][CH2:31][CH2:32][CH3:33])[CH2:21][C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23]>>[C: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][CH3:16])(=[O:17])[O:18][CH:20]([CH2:21][C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30][CH2:31][CH2:32][CH3:33]"]}
+{"input": "O=C(NC1=NC2=C(C(=O)NC3=NC4=C(CN(C(=O)C5=CC=CC=C5)CC4)S3)C=CC=C2N1)C1=CC2=CC=CC=C2C=N1", "output": "O=C(Cl)C1=CC=CC=C1.O=C(NC1=NC2=CC=CC(C(=O)NC3=NC4=C(CNCC4)S3)=C2N1)C1=CC2=CC=CC=C2C=N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[n:1]1[c:2]([NH:10][C:11](=[O:12])[c:13]2[cH:14][cH:15][cH:16][c:17]3[c:18]2[nH:19][c:20]([NH:22][C:23](=[O:24])[c:25]2[n:26][cH:27][c:28]4[cH:29][cH:30][cH:31][cH:32][c:33]4[cH:34]2)[n:21]3)[s:3][c:4]2[c:9]1[CH2:8][CH2:7][NH:6][CH2:5]2.Cl[C:41]([c:42]1[cH:43][cH:44][cH:45][cH:46][cH:47]1)=[O:48]>C(Cl)Cl.C(OCC)(=O)C.c1ccncc1>[n:1]1[c:2]([NH:10][C:11](=[O:12])[c:13]2[cH:14][cH:15][cH:16][c:17]3[c:18]2[n:19][c:20]([NH:22][C:23](=[O:24])[c:25]2[n:26][cH:27][c:28]4[cH:29][cH:30][cH:31][cH:32][c:33]4[cH:34]2)[nH:21]3)[s:3][c:4]2[c:9]1[CH2:8][CH2:7][N:6]([C:41]([c:42]1[cH:43][cH:44][cH:45][cH:46][cH:47]1)=[O:48])[CH2:5]2"]}
+{"input": "CC(C)=CCC/C(C)=C/COC1=CC=C(C(=O)NC2=NN=C(SCC(C)C)S2)C=C1", "output": "CC(C)=CCC/C(C)=C/COC1=CC=C(C(=O)O)C=C1.CC(C)CSC1=NN=C(N)S1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:3][c:4]1[s:5][c:6]([S:9][CH2:10][CH:11]([CH3:12])[CH3:13])[n:7][n:8]1.O[C:29]([c:28]1[cH:27][cH:26][c:25]([O:24][CH2:14]/[CH:15]=[C:16](\\[CH3:17])[CH2:18][CH2:19][CH:20]=[C:21]([CH3:22])[CH3:23])[cH:33][cH:32]1)=[O:30]>O1CCCC1.[Na+].O=C(n1ccnc1)n1ccnc1>[NH:3]([c:4]1[s:5][c:6]([S:9][CH2:10][CH:11]([CH3:12])[CH3:13])[n:7][n:8]1)[C:29]([c:28]1[cH:27][cH:26][c:25]([O:24][CH2:14]/[CH:15]=[C:16](\\[CH3:17])[CH2:18][CH2:19][CH:20]=[C:21]([CH3:22])[CH3:23])[cH:33][cH:32]1)=[O:30]"]}
+{"input": "CCS(=O)(=O)NC(=O)C1=C2N=CC(C(=O)N3CCC(C4=CC=CC=C4)CC3)=C(NC3=CC=CC4=CC=CN=C34)N2N=C1", "output": "CCS(N)(=O)=O.O=C(O)C1=C2N=CC(C(=O)N3CCC(C4=CC=CC=C4)CC3)=C(NC3=CC=CC4=CC=CN=C34)N2N=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[C:1]1([CH:7]2[CH2:12][CH2:11][N:10]([C:13]([C:15]3[CH:16]=[N:17][C:18]4[N:19]([N:32]=[CH:33][C:34]=4[C:35]([OH:37])=O)[C:20]=3[NH:21][C:22]3[CH:23]=[CH:24][CH:25]=[C:26]4[C:31]=3[N:30]=[CH:29][CH:28]=[CH:27]4)=[O:14])[CH2:9][CH2:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH2:38]([S:40]([NH2:43])(=[O:42])=[O:41])[CH3:39]>>[c:1]1([CH:7]2[CH2:8][CH2:9][N:10]([C:13](=[O:14])[c:15]3[cH:16][n:17][c:18]4[n:19]([c:20]3[NH:21][c:22]3[cH:23][cH:24][cH:25][c:26]5[cH:27][cH:28][cH:29][n:30][c:31]35)[n:32][cH:33][c:34]4[C:35](=[O:37])[NH:43][S:40]([CH2:38][CH3:39])(=[O:41])=[O:42])[CH2:11][CH2:12]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1"]}
+{"input": "CCCCCCC[Si@H]1CC[C@H](COC2=CC=C(OCC(F)(F)F)C(F)=C2)CC1", "output": "CCCCCCC[Si]1(C2=CC=CC=C2)CCC(CBr)CC1.OC1=CC=C(OCC(F)(F)F)C(F)=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:3]=[C:4]([OH:14])[CH:5]=[CH:6][C:7]=1[O:8][CH2:9][C:10]([F:13])([F:12])[F:11].Br[CH2:16][CH:17]1[CH2:22][CH2:21][Si:20]([CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH3:35])(C2C=CC=CC=2)[CH2:19][CH2:18]1>>[F:1][c:2]1[cH:3][c:4]([O:14][CH2:16][C@@H:17]2[CH2:18][CH2:19][Si@@H:20]([CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH3:35])[CH2:21][CH2:22]2)[cH:5][cH:6][c:7]1[O:8][CH2:9][C:10]([F:11])([F:12])[F:13]"]}
+{"input": "COC1=CC2=C(NC3=C(Br)C=CC4=C3OCO4)N=CN=C2C=C1OCCCN1CCCCC1", "output": "COC1=CC2=C(Cl)N=CN=C2C=C1OCCCN1CCCCC1.NC1=C(Br)C=CC2=C1OCO2", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[Br:11][c:12]1[cH:13][cH:14][c:15]2[c:16]([c:17]1[NH2:18])[O:19][CH2:20][O:21]2.Cl[c:23]1[n:24][cH:25][n:26][c:27]2[cH:28][c:29]([O:35][CH2:36][CH2:37][CH2:38][N:39]3[CH2:40][CH2:41][CH2:42][CH2:43][CH2:44]3)[c:30]([O:33][CH3:34])[cH:31][c:32]12>CN(C=O)C.O.C[Si](C)(C)N[Si](C)(C)C.[Na]>[Br:11][c:12]1[cH:13][cH:14][c:15]2[c:16]([c:17]1[NH:18][c:23]1[n:24][cH:25][n:26][c:27]3[cH:28][c:29]([O:35][CH2:36][CH2:37][CH2:38][N:39]4[CH2:40][CH2:41][CH2:42][CH2:43][CH2:44]4)[c:30]([O:33][CH3:34])[cH:31][c:32]13)[O:19][CH2:20][O:21]2"]}
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+{"input": "COC1=CC=C(C2CC(=O)C2)C=C1", "output": "COC1=CC=C(C2=C(Cl)C(=O)C2)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1=[C:5]([c:6]2[cH:7][cH:8][c:9]([O:12][CH3:13])[cH:10][cH:11]2)[CH2:4][C:3]1=[O:14]>[Pd].CO.CCN(CC)CC>[CH2:2]1[C:3](=[O:14])[CH2:4][CH:5]1[c:6]1[cH:7][cH:8][c:9]([O:12][CH3:13])[cH:10][cH:11]1"]}
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+{"input": "ClC1=C(C2=NCCN2)SC2=CC(Br)=CC=C12", "output": "CCOC(=O)C1=C(Cl)C2=CC=C(Br)C=C2S1.NCCN", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["CCO[C:11](=O)[c:8]1[s:7][c:6]2[c:5]([cH:4][cH:3][c:2]([Br:1])[cH:16]2)[c:9]1[Cl:10].[CH2:17]([CH2:18][NH2:19])[NH2:20]>C(N(CC)CC)C.C[Si](C)(C)I>[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([s:7][c:8]([C:11]3=[N:20][CH2:17][CH2:18][NH:19]3)[c:9]2[Cl:10])[cH:16]1"]}
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+{"input": "CSC1=CC=C2C(=O)C3=C(C=CCN3)CCC2=C1", "output": "CS.O=C1C2=C(C=CCN2)CCC2=CC(Cl)=CC=C12", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:17]1)[CH2:7][CH2:8][C:9]1=[C:10]([NH:11][CH2:12][CH:13]=[CH:14]1)[C:15]2=[O:16].[CH3:19][SH:20]>CN(C)C=O.[Na]>[c:2]1([S:20][CH3:19])[cH:3][cH:4][c:5]2[c:6]([cH:17]1)[CH2:7][CH2:8][C:9]1=[C:10]([NH:11][CH2:12][CH:13]=[CH:14]1)[C:15]2=[O:16]"]}
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+{"input": "O=C1NC2=CC(C3=CC=CO3)=CC=C2C2CCCC12", "output": "O=C1NC2=CC(C3=CC=CO3)=CC=C2C2=C1CCC2", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[o:1]1[c:2](-[c:6]2[cH:7][cH:8][c:9]3[c:10]4[c:11]([c:12](=[O:16])[nH:13][c:14]3[cH:15]2)[CH2:17][CH2:18][CH2:19]4)[cH:3][cH:4][cH:5]1>CO.[Mg].CC(=O)O.Cl>[o:1]1[c:2](-[c:6]2[cH:7][cH:8][c:9]3[c:14]([cH:15]2)[NH:13][C:12](=[O:16])[CH:11]2[CH:10]3[CH2:19][CH2:18][CH2:17]2)[cH:3][cH:4][cH:5]1"]}
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+{"input": "CC(C)NCC1=CN=NN1C1=CC=CC(C2=NC3=CC(N(C)C(C)C)=C(Cl)C=C3NC(=O)C2)=C1", "output": "CC(C)N.CC(C)N(C)C1=CC2=C(C=C1Cl)NC(=O)CC(C1=CC=CC(N3N=NC=C3CO)=C1)=N2", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["O[CH2:23][c:22]1[n:18](-[c:14]2[cH:13][c:12]([C:10]3=[N:11][c:5]4[cH:4][c:3]([N:27]([CH3:28])[CH:29]([CH3:30])[CH3:31])[c:2]([Cl:1])[cH:26][c:6]4[NH:7][C:8](=[O:25])[CH2:9]3)[cH:17][cH:16][cH:15]2)[n:19][n:20][cH:21]1.[CH:37]([CH3:38])([CH3:39])[NH2:40]>ClCCl.CN(C=O)C.O=S(Cl)Cl.[Cl-]>[Cl:1][c:2]1[c:3]([N:27]([CH3:28])[CH:29]([CH3:30])[CH3:31])[cH:4][c:5]2[c:6]([cH:26]1)[NH:7][C:8](=[O:25])[CH2:9][C:10]([c:12]1[cH:13][c:14](-[n:18]3[n:19][n:20][cH:21][c:22]3[CH2:23][NH:40][CH:37]([CH3:38])[CH3:39])[cH:15][cH:16][cH:17]1)=[N:11]2"]}
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+{"input": "CC[C@H](NC(=O)OC(C)(C)C)C(O)C1=NC=C(C2=NOC(C)=C2)O1", "output": "C1CCOC1.CC(C)(C)OC(N)=O.CC1=CC(C2=CN=CO2)=NO1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:8][c:9]1[cH:10][c:11](-[c:14]2[cH:15][n:16][cH:17][o:18]2)[n:12][o:13]1.[C:24]([CH3:25])([CH3:26])([CH3:27])[O:28][C:29]([NH2:30])=[O:31].[O:32]1[CH2:33][CH2:34][CH2:35][CH2:36]1>CCB(CC)CC.[Li]CCCC>[CH3:8][c:9]1[cH:10][c:11](-[c:14]2[cH:15][n:16][c:17]([CH:33]([OH:32])[C@@H:34]([NH:30][C:29]([O:28][C:24]([CH3:25])([CH3:26])[CH3:27])=[O:31])[CH2:35][CH3:36])[o:18]2)[n:12][o:13]1"]}
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+{"input": "OC1CCCC2=NC3=CC(Cl)=CC=C3C(NCC3=CC=CC=C3)=C21", "output": "O=C1CCCC2=NC3=CC(Cl)=CC=C3C(NCC3=CC=CC=C3)=C12", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[NH:8][c:9]1[c:10]2[cH:11][cH:12][c:13]([Cl:24])[cH:14][c:15]2[n:16][c:17]2[c:22]1[C:21](=[O:23])[CH2:20][CH2:19][CH2:18]2>C1COCC1.[Al+3].[Li+]>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[NH:8][c:9]1[c:10]2[cH:11][cH:12][c:13]([Cl:24])[cH:14][c:15]2[n:16][c:17]2[c:22]1[CH:21]([OH:23])[CH2:20][CH2:19][CH2:18]2"]}
+{"input": "CC(C)C(=O)NC1=CC=CC(C2CCN(CC3=CC=CC4=C3C=CN4C3=CC=CC=C3F)CC2)=C1", "output": "CC(C)C(=O)NC1=CC=CC(C2CCN(CC3=CC=CC4=C3C=CN4)CC2)=C1.FC1=CC=CC=C1I", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1I.[NH:9]1[C:17]2[C:12](=[C:13]([CH2:18][N:19]3[CH2:24][CH2:23][CH:22]([C:25]4[CH:26]=[C:27]([NH:31][C:32](=[O:36])[CH:33]([CH3:35])[CH3:34])[CH:28]=[CH:29][CH:30]=4)[CH2:21][CH2:20]3)[CH:14]=[CH:15][CH:16]=2)[CH:11]=[CH:10]1>>[F:1][c:2]1[c:3](-[n:9]2[cH:10][cH:11][c:12]3[c:13]([CH2:18][N:19]4[CH2:20][CH2:21][CH:22]([c:25]5[cH:26][c:27]([NH:31][C:32]([CH:33]([CH3:34])[CH3:35])=[O:36])[cH:28][cH:29][cH:30]5)[CH2:23][CH2:24]4)[cH:14][cH:15][cH:16][c:17]23)[cH:4][cH:5][cH:6][cH:7]1"]}
+{"input": "COC(=O)C1=CC=CC(SC2=CC=NC(NC3=CC=C(N4CCOCC4)C=C3)=N2)=C1", "output": "COC(=O)C1=CC=CC(SC2=CC=NC(Cl)=N2)=C1.NC1=CC=C(N2CCOCC2)C=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[N:7]=[C:6]([S:8][C:9]2[CH:10]=[C:11]([CH:16]=[CH:17][CH:18]=2)[C:12]([O:14][CH3:15])=[O:13])[CH:5]=[CH:4][N:3]=1.[O:19]1[CH2:24][CH2:23][N:22]([C:25]2[CH:31]=[CH:30][C:28]([NH2:29])=[CH:27][CH:26]=2)[CH2:21][CH2:20]1>>[c:2]1([NH:29][c:28]2[cH:27][cH:26][c:25]([N:22]3[CH2:21][CH2:20][O:19][CH2:24][CH2:23]3)[cH:31][cH:30]2)[n:3][cH:4][cH:5][c:6]([S:8][c:9]2[cH:10][c:11]([C:12](=[O:13])[O:14][CH3:15])[cH:16][cH:17][cH:18]2)[n:7]1"]}
+{"input": "CC1=C(Br)C=C(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)N1", "output": "CC1=C(Br)C=C(C(=O)O)N1.CC1=C(Cl)C(Cl)=C(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[C:6](Cl)=[C:5]([CH3:8])[NH:4][C:3]=1[C:9]([NH:11][CH:12]1[CH2:17][CH2:16][N:15]([C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19])[CH2:14][CH2:13]1)=[O:10].[Br:25]C1C=C(C(O)=O)NC=1C>>[cH:2]1[c:3]([C:9](=[O:10])[NH:11][CH:12]2[CH2:13][CH2:14][N:15]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:16][CH2:17]2)[nH:4][c:5]([CH3:8])[c:6]1[Br:25]"]}
+{"input": "CNC1=NC2=CC=C([N+](=O)[O-])C=C2O1", "output": "CNC1=NC2=CC=CC=C2O1.O=[N+]([O-])O", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][NH:2][C:3]1[O:4][C:5]2[CH:11]=[CH:10][CH:9]=[CH:8][C:6]=2[N:7]=1.[N+:12]([O-])([OH:14])=[O:13]>>[CH3:1][NH:2][c:3]1[o:4][c:5]2[c:6]([n:7]1)[cH:8][cH:9][c:10]([N+:12](=[O:13])[O-:14])[cH:11]2"]}
+{"input": "COC1=CC=C(CNC2=NC=C(C=O)C=N2)C=N1", "output": "COC1=CC=C(C=O)C=N1.NC1=NC=C(C=O)C=N1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:1][c:2]1[n:3][cH:4][c:5]([CH:8]=[O:9])[cH:6][n:7]1.O=[CH:18][c:15]1[cH:14][cH:13][c:12]([O:11][CH3:10])[n:17][cH:16]1>C(#N)C.O=C(O)C(F)(F)F.CC[SiH](CC)CC>[NH:1]([c:2]1[n:3][cH:4][c:5]([CH:8]=[O:9])[cH:6][n:7]1)[CH2:18][c:15]1[cH:14][cH:13][c:12]([O:11][CH3:10])[n:17][cH:16]1"]}
+{"input": "CCOC(=O)C1=CN(C)C2=C(C(C)=C(CN3CCOCC3)S2)C1=O", "output": "CCOC(=O)C1=CN=C2SC(CN3CCOCC3)=C(C)C2=C1O.O=C([O-])[O-]", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[OH:1][c:2]1[c:3]2[c:4]([n:5][cH:6][c:7]1[C:8](=[O:9])[O:10][CH2:11][CH3:12])[s:13][c:14]([CH2:17][N:18]1[CH2:19][CH2:20][O:21][CH2:22][CH2:23]1)[c:15]2[CH3:16].O=[C:24]([O-])[O-]>CN(C=O)C.[K+].[K+].CI.O>[O:1]=[c:2]1[c:3]2[c:4]([n:5]([CH3:24])[cH:6][c:7]1[C:8](=[O:9])[O:10][CH2:11][CH3:12])[s:13][c:14]([CH2:17][N:18]1[CH2:19][CH2:20][O:21][CH2:22][CH2:23]1)[c:15]2[CH3:16]"]}
+{"input": "CCCN1C=NC2=C1C(=O)N(CC(C)(O)C#CCN(CC)CC)C(=O)N2C", "output": "C#CCN(CC)CC.CCCN1C=NC2=C1C(=O)N(CC(C)=O)C(=O)N2C", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[CH3:1][n:2]1[c:3](=[O:19])[n:4]([CH2:15][C:16]([CH3:17])=[O:18])[c:5](=[O:14])[c:6]2[n:7]([CH2:11][CH2:12][CH3:13])[cH:8][n:9][c:10]12.[CH2:20]([CH3:21])[N:22]([CH2:23][CH3:24])[CH2:25][C:26]#[CH:27]>O=C(O)/C=C/C(=O)O>[CH3:1][n:2]1[c:3](=[O:19])[n:4]([CH2:15][C:16]([CH3:17])([OH:18])[C:27]#[C:26][CH2:25][N:22]([CH2:20][CH3:21])[CH2:23][CH3:24])[c:5](=[O:14])[c:6]2[n:7]([CH2:11][CH2:12][CH3:13])[cH:8][n:9][c:10]12"]}
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+{"input": "C=C(C)[C@@H]1CC[C@]2(NC(=O)CN3CCN(CC)CC3)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", "output": "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.CCN1CCN(CC(=O)O)CC1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["C[O:30][C:28]([c:27]1[cH:26][cH:25][c:24]([C:11]2=[CH:10][CH2:9][C@:8]3([CH3:34])[C@H:7]4[CH2:6][CH2:5][C@@H:4]5[C@@H:3]6[C@@:2]([NH2:1])([CH2:19][CH2:18][C@@:17]5([CH3:20])[C@:16]4([CH3:21])[CH2:15][CH2:14][C@H:13]3[C:12]2([CH3:22])[CH3:23])[CH2:37][CH2:36][C@H:35]6[C:38](=[CH2:39])[CH3:40])[cH:33][cH:32]1)=[O:29].O[C:96]([CH2:95][N:92]1[CH2:91][CH2:90][N:89]([CH2:87][CH3:88])[CH2:94][CH2:93]1)=[O:97]>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(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12>[NH:1]([C@:2]12[C@@H:3]([C@H:4]3[CH2:5][CH2:6][C@@H:7]4[C@@:8]5([CH3:34])[CH2:9][CH:10]=[C:11]([c:24]6[cH:25][cH:26][c:27]([C:28](=[O:29])[OH:30])[cH:32][cH:33]6)[C:12]([CH3:22])([CH3:23])[C@@H:13]5[CH2:14][CH2:15][C@@:16]4([CH3:21])[C@:17]3([CH3:20])[CH2:18][CH2:19]1)[C@H:35]([C:38](=[CH2:39])[CH3:40])[CH2:36][CH2:37]2)[C:96]([CH2:95][N:92]1[CH2:91][CH2:90][N:89]([CH2:87][CH3:88])[CH2:94][CH2:93]1)=[O:97]"]}
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+{"input": "O=C1NC2=CC=CC=C2C2=NC(CBr)CN12", "output": "C=CCN1C(=O)NC2=CC=CC=C2C1=N.O=C1CCC(=O)N1Br", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH:1]=[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[NH:5][C:4](=[O:12])[N:3]1[CH2:13][CH:14]=[CH2:15].[Br:16]N1C(=O)CCC1=O>O1CCCC1>[N:1]1=[C:2]2[N:3]([C:4](=[O:12])[NH:5][c:6]3[cH:7][cH:8][cH:9][cH:10][c:11]32)[CH2:13][CH:14]1[CH2:15][Br:16]", "[NH:1]=[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[NH:5][C:4](=[O:12])[N:3]1[CH2:13][CH:14]=[CH2:15].[Br:16]N1C(=O)CCC1=O>CS(C)=O.O>[N:1]1=[C:2]2[N:3]([C:4](=[O:12])[NH:5][c:6]3[cH:7][cH:8][cH:9][cH:10][c:11]32)[CH2:13][CH:14]1[CH2:15][Br:16]", "[NH:1]=[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[NH:5][C:4](=[O:12])[N:3]1[CH2:13][CH:14]=[CH2:15].[Br:16]N1C(=O)CCC1=O>O>[N:1]1=[C:2]2[N:3]([C:4](=[O:12])[NH:5][c:6]3[cH:7][cH:8][cH:9][cH:10][c:11]32)[CH2:13][CH:14]1[CH2:15][Br:16]"]}
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+{"input": "COC1=CC(SC(C)C2=CC=CC=C2)=CN=C1OC", "output": "CC(Br)C1=CC=CC=C1.COC1=CC(SCC2=CC=CC(Cl)=C2)=CN=C1OC", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[C:2]1[CH:3]=[C:4]([CH:17]=[CH:18][CH:19]=1)[CH2:5][S:6][C:7]1[CH:8]=[C:9]([O:15][CH3:16])[C:10]([O:13][CH3:14])=[N:11][CH:12]=1.Br[CH:21](C1C=CC=CC=1)C>>[cH:2]1[cH:3][c:4]([CH:5]([S:6][c:7]2[cH:8][c:9]([O:15][CH3:16])[c:10]([O:13][CH3:14])[n:11][cH:12]2)[CH3:21])[cH:17][cH:18][cH:19]1"]}
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+{"input": "CNC1=CC(=O)N(C2CC(C)(C)CC(C)(C)C2)N=C1", "output": "CNC1=C(Cl)C(=O)N(C2CC(C)(C)CC(C)(C)C2)N=C1", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["Cl[c:2]1[c:3](=[O:20])[n:4]([CH:10]2[CH2:11][C:12]([CH3:18])([CH3:19])[CH2:13][C:14]([CH3:16])([CH3:17])[CH2:15]2)[n:5][cH:6][c:7]1[NH:8][CH3:9]>C(O)C.[Pd].[OH-].[Na+].[H][H]>[cH:2]1[c:3](=[O:20])[n:4]([CH:10]2[CH2:11][C:12]([CH3:18])([CH3:19])[CH2:13][C:14]([CH3:16])([CH3:17])[CH2:15]2)[n:5][cH:6][c:7]1[NH:8][CH3:9]"]}
+{"input": "N=C(N)NC(=O)C1=CN([C@H](CO)CCC2=CC=CC=C2)C=N1", "output": "COC(=O)C1=CN([C@@H](CCC2=CC=CC=C2)CO[Si](C)(C)C(C)(C)C)C=N1.N=C(N)N", "task": "retrosynthesis", "split": "test", "original_reaction_smiles_with_atom_mapping": ["[NH2:5][C:6](=[NH:7])[NH2:8].CO[C:32]([c:30]1[n:29][cH:28][n:27]([C@H:18]([CH2:17][O:16][Si](C)(C)C(C)(C)C)[CH2:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:31]1)=[O:33]>CO.CN(C=O)C.C[O-].[Na+].Cl.O>[NH:5]=[C:6]([NH:7][C:32]([c:30]1[n:29][cH:28][n:27]([C@H:18]([CH2:17][OH:16])[CH2:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:31]1)=[O:33])[NH2:8]"]}
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