Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(Nc1ccccc1)[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChiKey
XKXGPCJOUDRYIM-UOUXQUKFSA-N
Route Signature
409e328bcbb69798e2c7afec02bf8cc85597ea9c85744cae244f0d381e7499ca
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_031e41b401a8c42799afe77e",
"signature": "409e328bcbb69798e2c7afec02bf8cc85597ea9c85744cae244f0d381e7499ca",
"contentHash": "09a0c8cc4e25d7b9cbe4b9eeb17748c1d2d7b5eeabf68124eb6602b35cce2e6c",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_734c80cad35c09debae421e4",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-01529",
"moleculeId": "sa_bf008fc95f0bd3888f1e175c",
"smiles": "CC(Nc1ccccc1)[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1",
"routeLength": 6,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_bf008fc95f0bd3888f1e175c",
"inchikey": "XKXGPCJOUDRYIM-UOUXQUKFSA-N",
"smiles": "CC(Nc1ccccc1)[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "5701",
"routeId": "sa_031e41b401a8c42799afe77e",
"moleculeId": "sa_bf008fc95f0bd3888f1e175c",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "XKXGPCJOUDRYIM-UOUXQUKFSA-N",
"smiles": "CC(Nc1ccccc1)[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1"
},
"smiles": "CC(Nc1ccccc1)[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1",
"reactionStepId": "sa_b69f8e79af623276a7b2898b",
"template": null,
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"inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1"
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{
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"smiles": "CC(=O)[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1"
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"smiles": "CC(=O)[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1",
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"smiles": "C[C@H](O)[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1"
},
"smiles": "C[C@H](O)[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1",
"reactionStepId": "sa_a5f9a5c43e11e40ac9e3b604",
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"metadata": "{\"annotations\":{\"ID\":\"US20140088105A1;0603;1506406\",\"rsmi\":\"Br[Mg][CH3:1].[CH:2](=[O:3])[C@H:4]1[CH2:5][CH2:6][C@H:7]([NH:8][C:9](=[O:10])[c:11]2[c:12]([Cl:13])[cH:14][cH:15][c:16]([C:17]([F:18])([F:19])[F:20])[cH:21]2)[CH2:22][CH2:23]1>C1CCOC1>[CH3:1][C@H:2]([OH:3])[C@H:4]1[CH2:5][CH2:6][C@H:7]([NH:8][C:9](=[O:10])[c:11]2[c:12]([Cl:13])[cH:14][cH:15][c:16]([C:17]([F:18])([F:19])[F:20])[cH:21]2)[CH2:22][CH2:23]1\"},\"mapped_reaction_smiles\":\"Br[Mg][CH3:1].[CH:2](=[O:3])[C@H:4]1[CH2:5][CH2:6][C@H:7]([NH:8][C:9](=[O:10])[c:11]2[c:12]([Cl:13])[cH:14][cH:15][c:16]([C:17]([F:18])([F:19])[F:20])[cH:21]2)[CH2:22][CH2:23]1>C1CCOC1>[CH3:1][C@H:2]([OH:3])[C@H:4]1[CH2:5][CH2:6][C@H:7]([NH:8][C:9](=[O:10])[c:11]2[c:12]([Cl:13])[cH:14][cH:15][c:16]([C:17]([F:18])([F:19])[F:20])[cH:21]2)[CH2:22][CH2:23]1\"}",
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"isLeaf": true,
"molecule": {
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"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
"smiles": "[CH3][Mg][Br]",
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{
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"smiles": "O=C[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1"
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"metadata": "{\"annotations\":{\"ID\":\"US20140088105A1;0528;1506381\",\"rsmi\":\"C[O:9][C:8](=O)[C@H:7]1[CH2:6][CH2:5][C@H:4]([NH:3][C:2](=[O:1])[c:12]2[c:13]([Cl:14])[cH:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22]2)[CH2:11][CH2:10]1>C1CCOC1.CCOCC.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[O:1]=[C:2]([NH:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([CH2:8][OH:9])[CH2:10][CH2:11]1)[c:12]1[c:13]([Cl:14])[cH:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22]1\"},\"mapped_reaction_smiles\":\"C[O:9][C:8](=O)[C@H:7]1[CH2:6][CH2:5][C@H:4]([NH:3][C:2](=[O:1])[c:12]2[c:13]([Cl:14])[cH:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22]2)[CH2:11][CH2:10]1>C1CCOC1.CCOCC.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[O:1]=[C:2]([NH:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([CH2:8][OH:9])[CH2:10][CH2:11]1)[c:12]1[c:13]([Cl:14])[cH:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22]1\"}",
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}
}