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kpzn768
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Dec 20, 2024
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,138 @@ | ||
| [ | ||
| { | ||
| "type": "mol", | ||
| "smiles": "Cc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1", | ||
| "children": [ | ||
| { | ||
| "type": "reaction", | ||
| "metadata": { | ||
| "reaction_smiles": "Nc1ccccc1N.Cc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1>>Cc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1", | ||
| "tree_depth": 1, | ||
| "forward_step": 3, | ||
| "classification": "2.1.2", | ||
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| "children": [ | ||
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| "type": "mol", | ||
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| "smiles": "Cc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1", | ||
| "children": [ | ||
| { | ||
| "type": "reaction", | ||
| "metadata": { | ||
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| "children": [ | ||
| { | ||
| "type": "mol", | ||
| "smiles": "O=C(O)CC(=O)O" | ||
| }, | ||
| { | ||
| "type": "mol", | ||
| "smiles": "Cc1ccc(NS(=O)(=O)c2ccc(C=O)cc2)cc1", | ||
| "children": [ | ||
| { | ||
| "type": "reaction", | ||
| "metadata": { | ||
| "reaction_smiles": "Cc1ccc(N)cc1.O=Cc1ccc(S(=O)(=O)Cl)cc1>>Cc1ccc(NS(=O)(=O)c2ccc(C=O)cc2)cc1", | ||
| "tree_depth": 3, | ||
| "forward_step": 1, | ||
| "classification": "2.2.3", | ||
| "mapped_reaction_smiles": "[CH3:9][c:10]1[cH:11][cH:12][c:13]([NH2:14])[cH:28][cH:29]1.Cl[S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][c:21]([CH:22]=[O:131])[cH:26][cH:27]1>>[CH3:9][c:10]1[cH:11][cH:12][c:13]([NH:14][S:15](=[O:16])(=[O:17])[c:18]2[cH:19][cH:20][c:21]([CH:22]=[O:131])[cH:26][cH:27]2)[cH:28][cH:29]1" | ||
| }, | ||
| "children": [ | ||
| { | ||
| "type": "mol", | ||
| "smiles": "Cc1ccc(N)cc1" | ||
| }, | ||
| { | ||
| "type": "mol", | ||
| "smiles": "O=Cc1ccc(S(=O)(=O)Cl)cc1" | ||
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| ] | ||
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| ] | ||
| }, | ||
| { | ||
| "type": "mol", | ||
| "smiles": "COc1cccc(NC(=O)c2nnn(Cc3ccc(CN4CC(F)C4)cc3)c2N)c1", | ||
| "children": [ | ||
| { | ||
| "type": "reaction", | ||
| "metadata": { | ||
| "reaction_smiles": "COc1cccc(NC(=O)c2nn[nH]c2N)c1.FC1CN(Cc2ccc(CCl)cc2)C1>>COc1cccc(NC(=O)c2nnn(Cc3ccc(CN4CC(F)C4)cc3)c2N)c1", | ||
| "tree_depth": 1, | ||
| "forward_step": 3, | ||
| "classification": "1.6.4", | ||
| "mapped_reaction_smiles": "[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([cH:17]1)[NH:8][C:9](=[O:10])[c:11]2[c:15]([nH:14][n:13][n:12]2)[NH2:16].[cH:24]1[cH:25][c:26]([cH:28][cH:29][c:23]1[CH2:22][N:21]2[CH2:20][CH:19]([CH2:30]2)[F:18])[CH2:27]Cl>>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([cH:17]1)[NH:8][C:9](=[O:10])[c:11]2[c:15]([n:14]([n:13][n:12]2)[CH2:27][c:26]3[cH:25][cH:24][c:23]([cH:29][cH:28]3)[CH2:22][N:21]4[CH2:20][CH:19]([CH2:30]4)[F:18])[NH2:16]" | ||
| }, | ||
| "children": [ | ||
| { | ||
| "type": "mol", | ||
| "smiles": "COc1cccc(NC(=O)c2nn[nH]c2N)c1" | ||
| }, | ||
| { | ||
| "type": "mol", | ||
| "smiles": "FC1CN(Cc2ccc(CCl)cc2)C1", | ||
| "children": [ | ||
| { | ||
| "type": "reaction", | ||
| "metadata": { | ||
| "reaction_smiles": "ClCCl.FC1CN(Cc2ccccc2)C1>>FC1CN(Cc2ccc(CCl)cc2)C1", | ||
| "tree_depth": 2, | ||
| "forward_step": 2, | ||
| "classification": "0.0", | ||
| "mapped_reaction_smiles": "ClCCl.FC1CN(Cc2ccccc2)C1>>FC1CN(Cc2ccc(CCl)cc2)C1" | ||
| }, | ||
| "children": [ | ||
| { | ||
| "type": "mol", | ||
| "smiles": "ClCCl" | ||
| }, | ||
| { | ||
| "type": "mol", | ||
| "smiles": "FC1CN(Cc2ccccc2)C1", | ||
| "children": [ | ||
| { | ||
| "type": "reaction", | ||
| "metadata": { | ||
| "reaction_smiles": "OC1CN(Cc2ccccc2)C1>>FC1CN(Cc2ccccc2)C1", | ||
| "tree_depth": 3, | ||
| "forward_step": 1, | ||
| "classification": "9.1.7", | ||
| "mapped_reaction_smiles": "O[CH:140]1[CH2:139][N:138]([CH2:137][c:134]2[cH:133][cH:132][cH:131][cH:136][cH:135]2)[CH2:141]1>>F[CH:140]1[CH2:139][N:138]([CH2:137][c:134]2[cH:133][cH:132][cH:131][cH:136][cH:135]2)[CH2:141]1" | ||
| }, | ||
| "children": [ | ||
| { | ||
| "type": "mol", | ||
| "smiles": "OC1CN(Cc2ccccc2)C1" | ||
| } | ||
| ] | ||
| } | ||
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| } | ||
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| } | ||
| ] | ||
| } | ||
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