Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Oc1ccc2c3ccccc3c3ccccc3c2c1
InChiKey
ISSUAOIVROKZGI-UHFFFAOYSA-N
Route Signature
1db8ca579b46e17e0a907136a7af6f96a011ed3cbb300717a6ede3942f9e5c6e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f635f0e4498dc8fbedfadfd0",
"signature": "1db8ca579b46e17e0a907136a7af6f96a011ed3cbb300717a6ede3942f9e5c6e",
"contentHash": "e924553c3c9010014b9ccbb65173647af9db66a82da9bf8f6cc56fcd004cff40",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_06e58cf59951afa31660dc4f",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08732",
"moleculeId": "sa_55d7d5c02b79e8160a1ca4b7",
"smiles": "Oc1ccc2c3ccccc3c3ccccc3c2c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_55d7d5c02b79e8160a1ca4b7",
"inchikey": "ISSUAOIVROKZGI-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c3ccccc3c3ccccc3c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16465",
"routeId": "sa_f635f0e4498dc8fbedfadfd0",
"moleculeId": "sa_55d7d5c02b79e8160a1ca4b7",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_55d7d5c02b79e8160a1ca4b7",
"inchikey": "ISSUAOIVROKZGI-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c3ccccc3c3ccccc3c2c1"
},
"smiles": "Oc1ccc2c3ccccc3c3ccccc3c2c1",
"reactionStepId": "sa_307fea3e09df18baeecaa7c2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140061628A1;0203;1495894\",\"rsmi\":\"C[O:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[c:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1[c:14]1[cH:15][cH:16][cH:17][cH:18][c:19]21>B.BrB(Br)Br.ClCCl.O>[OH:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[c:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1[c:14]1[cH:15][cH:16][cH:17][cH:18][c:19]21\"},\"mapped_reaction_smiles\":\"C[O:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[c:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1[c:14]1[cH:15][cH:16][cH:17][cH:18][c:19]21>B.BrB(Br)Br.ClCCl.O>[OH:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[c:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1[c:14]1[cH:15][cH:16][cH:17][cH:18][c:19]21\"}",
"reactionStep": {
"id": "sa_307fea3e09df18baeecaa7c2",
"reactionHash": "73a858daa4a24b7fab4507591bf6cc2f41b9381461b60764eb06359545923922"
},
"children": [
{
"id": "16466",
"routeId": "sa_f635f0e4498dc8fbedfadfd0",
"moleculeId": "sa_757e1d552d6b5addf85ab091",
"parentId": "16465",
"isLeaf": false,
"molecule": {
"id": "sa_757e1d552d6b5addf85ab091",
"inchikey": "FSDKJDNCWXNBAZ-UHFFFAOYSA-N",
"smiles": "COc1ccc2c3ccccc3c3ccccc3c2c1"
},
"smiles": "COc1ccc2c3ccccc3c3ccccc3c2c1",
"reactionStepId": "sa_b77ad0d919b400ea6db0aceb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140061628A1;0202;1495893\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:20]2[c:15](-[c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[cH:16][cH:17][cH:18][cH:19]2)[cH:6][cH:7][cH:8]1>ClCCl.Cl[Fe](Cl)Cl>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[c:9]1[cH:10][cH:11][cH:12][cH:13][c:14]1[c:15]1[cH:16][cH:17][cH:18][cH:19][c:20]21\"},\"mapped_reaction_smiles\":\"[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:20]2[c:15](-[c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[cH:16][cH:17][cH:18][cH:19]2)[cH:6][cH:7][cH:8]1>ClCCl.Cl[Fe](Cl)Cl>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[c:9]1[cH:10][cH:11][cH:12][cH:13][c:14]1[c:15]1[cH:16][cH:17][cH:18][cH:19][c:20]21\"}",
"reactionStep": {
"id": "sa_b77ad0d919b400ea6db0aceb",
"reactionHash": "222660b07dc3db51f18f85665f731c19106e45cc9318e5fc1859a30916b8a027"
},
"children": [
{
"id": "16467",
"routeId": "sa_f635f0e4498dc8fbedfadfd0",
"moleculeId": "sa_aea8d7c76ee8817660668e88",
"parentId": "16466",
"isLeaf": false,
"molecule": {
"id": "sa_aea8d7c76ee8817660668e88",
"inchikey": "CHVIYHLZCYAVMY-UHFFFAOYSA-N",
"smiles": "COc1cccc(-c2ccccc2-c2ccccc2)c1"
},
"smiles": "COc1cccc(-c2ccccc2-c2ccccc2)c1",
"reactionStepId": "sa_7fd666d74197ca76bfaacdd6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140061628A1;0201;1495892\",\"rsmi\":\"Br[c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:20]1.OB(O)[c:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1-[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>COC.O=C(O)O.[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20]1\"},\"mapped_reaction_smiles\":\"Br[c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:20]1.OB(O)[c:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1-[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>COC.O=C(O)O.[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20]1\"}",
"reactionStep": {
"id": "sa_7fd666d74197ca76bfaacdd6",
"reactionHash": "23f1b53d188c607f77f23c5e755acd0f5cb03b325af25b9c4fcee07f54193174"
},
"children": [
{
"id": "16468",
"routeId": "sa_f635f0e4498dc8fbedfadfd0",
"moleculeId": "sa_d18487493ee9936a90a54f11",
"parentId": "16467",
"isLeaf": true,
"molecule": {
"id": "sa_d18487493ee9936a90a54f11",
"inchikey": "HYCYKHYFIWHGEX-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1-c1ccccc1"
},
"smiles": "OB(O)c1ccccc1-c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16469",
"routeId": "sa_f635f0e4498dc8fbedfadfd0",
"moleculeId": "sa_79e90ad0f369905aa0fd2aed",
"parentId": "16467",
"isLeaf": true,
"molecule": {
"id": "sa_79e90ad0f369905aa0fd2aed",
"inchikey": "PLDWAJLZAAHOGG-UHFFFAOYSA-N",
"smiles": "COc1cccc(Br)c1"
},
"smiles": "COc1cccc(Br)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}