Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C(C)Oc1ccc(COc2ccc(Cl)cc2)cc1
InChiKey
FZOAJDLCCRMQOS-UHFFFAOYSA-N
Route Content Hash
85a39d599084890f57f766589a62366831cab7172edfa5cbc3a2c0284157ebad
Route Signature
a737699ba671dd99e72f6ec4bedac5397b8df3a0ab680ca821269fb6b6dcb235
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc001801fc19ddtacfgv2b",
"signature": "a737699ba671dd99e72f6ec4bedac5397b8df3a0ab680ca821269fb6b6dcb235",
"contentHash": "85a39d599084890f57f766589a62366831cab7172edfa5cbc3a2c0284157ebad",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cxf00vxa8ddeuk0vw0z",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04603",
"moleculeId": "ch9wnvwzazivebok7vtoljl9",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ch9wnvwzazivebok7vtoljl9",
"inchikey": "FZOAJDLCCRMQOS-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Oc1ccc(COc2ccc(Cl)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc001801fd19dd6co2rucz",
"routeId": "cmisc001801fc19ddtacfgv2b",
"moleculeId": "ch9wnvwzazivebok7vtoljl9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04169720;;59817\",\"rsmi\":\"Cl[CH2:12][c:11]1[cH:10][cH:9][c:8]([O:7][CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH3:6])[cH:22][cH:21]1.[OH:13][c:14]1[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]1>CCO.[Na]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH2:12][O:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "ch9wnvwzazivebok7vtoljl9",
"inchikey": "FZOAJDLCCRMQOS-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Oc1ccc(COc2ccc(Cl)cc2)cc1"
},
"children": [
{
"id": "cmisc001801fe19ddinpy5ppt",
"routeId": "cmisc001801fc19ddtacfgv2b",
"moleculeId": "inrnjunygewfkjxuz3ky8kpa",
"parentId": "cmisc001801fd19dd6co2rucz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04169720;;59816\",\"rsmi\":\"O=S(Cl)[Cl:13].O[CH2:12][c:11]1[cH:10][cH:9][c:8]([O:7][CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH3:6])[cH:15][cH:14]1>CN(C)P(=O)(N(C)C)N(C)C.O>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH2:12][Cl:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "inrnjunygewfkjxuz3ky8kpa",
"inchikey": "ZYBAUFQOUBBTEE-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Oc1ccc(CCl)cc1"
},
"children": [
{
"id": "cmisc001901fg19ddv973uwey",
"routeId": "cmisc001801fc19ddtacfgv2b",
"moleculeId": "dtd6ee5is7s8kb5g9qfxmal0",
"parentId": "cmisc001801fe19ddinpy5ppt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04169720;;59815\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH:12]=[O:13])[cH:14][cH:15]1>CO.B.[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH2:12][OH:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "dtd6ee5is7s8kb5g9qfxmal0",
"inchikey": "VUWCQQRTAPOQQJ-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Oc1ccc(CO)cc1"
},
"children": [
{
"id": "cmisc001901fi19dddsl8cozx",
"routeId": "cmisc001801fc19ddtacfgv2b",
"moleculeId": "jy5c9od4aqeuqko2cqij6350",
"parentId": "cmisc001901fg19ddv973uwey",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04169720;;59814\",\"rsmi\":\"Br[CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH3:6].[OH:7][c:8]1[cH:9][cH:10][c:11]([CH:12]=[O:13])[cH:14][cH:15]1>O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH:12]=[O:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "jy5c9od4aqeuqko2cqij6350",
"inchikey": "XMSBEICDSVTRGX-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Oc1ccc(C=O)cc1"
},
"children": [
{
"id": "cmisc001a01fj19ddgbf6azp9",
"routeId": "cmisc001801fc19ddtacfgv2b",
"moleculeId": "gsjbq5puqckwilpiw3qepayy",
"parentId": "cmisc001901fi19dddsl8cozx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gsjbq5puqckwilpiw3qepayy",
"inchikey": "ACEONLNNWKIPTM-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Br"
},
"children": []
},
{
"id": "cmisc001a01fk19ddlql5jcd8",
"routeId": "cmisc001801fc19ddtacfgv2b",
"moleculeId": "mbtgobzykl39hmmfq44c172v",
"parentId": "cmisc001901fi19dddsl8cozx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mbtgobzykl39hmmfq44c172v",
"inchikey": "RGHHSNMVTDWUBI-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc001901fh19ddvb88yrbd",
"routeId": "cmisc001801fc19ddtacfgv2b",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc001801fe19ddinpy5ppt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc001801ff19dd3te9tlth",
"routeId": "cmisc001801fc19ddtacfgv2b",
"moleculeId": "r4jm64wee4qj40nxu5ido1n8",
"parentId": "cmisc001801fd19dd6co2rucz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r4jm64wee4qj40nxu5ido1n8",
"inchikey": "WXNZTHHGJRFXKQ-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Cl)cc1"
},
"children": []
}
]
}
}