Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(F)cc(-c2cccc(F)c2)cc1CNc1c(F)ccc(OCC(=O)O)c1F
InChiKey
JTYLYSPSSBGHFE-UHFFFAOYSA-N
Route Content Hash
ae6397ba29178317c00d05c81f91b424671c4a645e805f1bd4f01393630548e3
Route Signature
345d08ca94c455fd580b0f0f95e518582646638a05a221d4d40e4a80d8750822
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0av603p27qdd6mrjjkzx",
"signature": "345d08ca94c455fd580b0f0f95e518582646638a05a221d4d40e4a80d8750822",
"contentHash": "ae6397ba29178317c00d05c81f91b424671c4a645e805f1bd4f01393630548e3",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0av603p17qddtvakyvhr",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00214",
"moleculeId": "rd8w9n6yo1fbf7unpe6dl0jy",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rd8w9n6yo1fbf7unpe6dl0jy",
"inchikey": "JTYLYSPSSBGHFE-UHFFFAOYSA-N",
"smiles": "Cc1c(F)cc(-c2cccc(F)c2)cc1CNc1c(F)ccc(OCC(=O)O)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0av703p37qddfllzsbdf",
"routeId": "cmisc0av603p27qdd6mrjjkzx",
"moleculeId": "rd8w9n6yo1fbf7unpe6dl0jy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09249085B2;0777;1723291\",\"rsmi\":\"CC(C)[O:16][C:14]([CH2:13][O:12][c:11]1[cH:10][cH:9][c:7]([F:8])[c:6]([NH:5][CH2:4][c:3]2[c:2]([CH3:1])[c:29]([F:30])[cH:28][c:20](-[c:21]3[cH:22][c:23]([F:24])[cH:25][cH:26][cH:27]3)[cH:19]2)[c:17]1[F:18])=[O:15]>C1CCOC1.CO.[Na+].O>[CH3:1][c:2]1[c:3]([CH2:4][NH:5][c:6]2[c:7]([F:8])[cH:9][cH:10][c:11]([O:12][CH2:13][C:14](=[O:15])[OH:16])[c:17]2[F:18])[cH:19][c:20](-[c:21]2[cH:22][c:23]([F:24])[cH:25][cH:26][cH:27]2)[cH:28][c:29]1[F:30]\"}",
"molecule": {
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"smiles": "Cc1c(F)cc(-c2cccc(F)c2)cc1CNc1c(F)ccc(OCC(=O)O)c1F"
},
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{
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"molecule": {
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"smiles": "Cc1c(F)cc(-c2cccc(F)c2)cc1CNc1c(F)ccc(OCC(=O)OC(C)C)c1F"
},
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"molecule": {
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"smiles": "CC(C)OC(=O)CBr"
},
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},
{
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"metadata": "{\"ID\":\"US09249085B2;0770;1723289\",\"rsmi\":\"O=[C:4]([c:3]1[c:2]([CH3:1])[c:25]([F:26])[cH:24][c:16](-[c:17]2[cH:18][c:19]([F:20])[cH:21][cH:22][cH:23]2)[cH:15]1)[NH:5][c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([OH:12])[c:13]1[F:14]>C1CCOC1.CO>[CH3:1][c:2]1[c:3]([CH2:4][NH:5][c:6]2[c:7]([F:8])[cH:9][cH:10][c:11]([OH:12])[c:13]2[F:14])[cH:15][c:16](-[c:17]2[cH:18][c:19]([F:20])[cH:21][cH:22][cH:23]2)[cH:24][c:25]1[F:26]\"}",
"molecule": {
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"smiles": "Cc1c(F)cc(-c2cccc(F)c2)cc1CNc1c(F)ccc(O)c1F"
},
"children": [
{
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"metadata": "{\"ID\":\"US09249085B2;0767;1723288\",\"rsmi\":\"O[C:4]([c:3]1[c:2]([CH3:1])[c:26]([F:27])[cH:25][c:17](-[c:18]2[cH:19][c:20]([F:21])[cH:22][cH:23][cH:24]2)[cH:16]1)=[O:5].[NH2:6][c:7]1[c:8]([F:9])[c:10]([OH:11])[cH:12][cH:13][c:14]1[F:15]>C1CCOC1.CN(C)C=O.ClCCl.O.O=C(Cl)C(=O)Cl.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][c:7]2[c:8]([F:9])[c:10]([OH:11])[cH:12][cH:13][c:14]2[F:15])[cH:16][c:17](-[c:18]2[cH:19][c:20]([F:21])[cH:22][cH:23][cH:24]2)[cH:25][c:26]1[F:27]\"}",
"molecule": {
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},
"children": [
{
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"metadata": "{\"ID\":\"US09249085B2;0763;1723287\",\"rsmi\":\"C[O:6][C:4]([c:3]1[c:2]([CH3:1])[c:17]([F:18])[cH:16][c:8](-[c:9]2[cH:10][c:11]([F:12])[cH:13][cH:14][cH:15]2)[cH:7]1)=[O:5]>C1CCOC1.CO.[Na+].O>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][c:8](-[c:9]2[cH:10][c:11]([F:12])[cH:13][cH:14][cH:15]2)[cH:16][c:17]1[F:18]\"}",
"molecule": {
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"smiles": "Cc1c(F)cc(-c2cccc(F)c2)cc1C(=O)O"
},
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"metadata": "{\"ID\":\"US09249085B2;0760;1723286\",\"rsmi\":\"Br[c:5]1[c:6]([CH3:7])[c:8]([F:9])[cH:10][c:11](-[c:12]2[cH:13][c:14]([F:15])[cH:16][cH:17][cH:18]2)[cH:19]1.[CH2:3]=[O:4].[CH3:1][OH:2]>C1CCOC1.CC(=O)O.CC(=O)O.CC(=O)O.[Fe+2].[K+].[Pd+2]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:8]([F:9])[cH:10][c:11](-[c:12]2[cH:13][c:14]([F:15])[cH:16][cH:17][cH:18]2)[cH:19]1\"}",
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},
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{
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}
]
}
}