Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Br)oc1C(=O)NCc1ccccc1
InChiKey
RIUZAWKIAJCXTF-UHFFFAOYSA-N
Route Content Hash
b819df77b96f805d73a3fffc686da480dd1a76f82067e7819199d8569fe12660
Route Signature
696323f1368f69a59d6de0b819e57e0a18f300fbbbfc508dbf40143068f34cb1
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzztb00lr19ddcc3ppjwu",
"signature": "696323f1368f69a59d6de0b819e57e0a18f300fbbbfc508dbf40143068f34cb1",
"contentHash": "b819df77b96f805d73a3fffc686da480dd1a76f82067e7819199d8569fe12660",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzztb00lq19dd6e8i2k9j",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08491",
"moleculeId": "qv6vhei8qdak5mpra332pgt1",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qv6vhei8qdak5mpra332pgt1",
"inchikey": "RIUZAWKIAJCXTF-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)oc1C(=O)NCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzztb00ls19dd9i0qcanz",
"routeId": "cmisbzztb00lr19ddcc3ppjwu",
"moleculeId": "qv6vhei8qdak5mpra332pgt1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140024583A1;0297;1475689\",\"rsmi\":\"O=C1CCC(=O)N1[Br:16].[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[o:14][cH:15][cH:17]1>CC#N>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[o:14][c:15]([Br:16])[cH:17]1\"}",
"molecule": {
"id": "qv6vhei8qdak5mpra332pgt1",
"inchikey": "RIUZAWKIAJCXTF-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)oc1C(=O)NCc1ccccc1"
},
"children": [
{
"id": "cmisbzztc00lt19ddvld7o8sd",
"routeId": "cmisbzztb00lr19ddcc3ppjwu",
"moleculeId": "mhe9wnzgelbpdgkyxrh861o4",
"parentId": "cmisbzztb00ls19dd9i0qcanz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140024583A1;0293;1475685\",\"rsmi\":\"O[C:4]([c:3]1[c:2]([CH3:1])[cH:16][cH:15][o:14]1)=[O:5].[NH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[o:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "mhe9wnzgelbpdgkyxrh861o4",
"inchikey": "RTHZTQTZYJGDDM-UHFFFAOYSA-N",
"smiles": "Cc1ccoc1C(=O)NCc1ccccc1"
},
"children": [
{
"id": "cmisbzztc00lv19ddj3n0cfqf",
"routeId": "cmisbzztb00lr19ddcc3ppjwu",
"moleculeId": "ietf5d0o98v1eevhdx8jtx85",
"parentId": "cmisbzztc00lt19ddvld7o8sd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ietf5d0o98v1eevhdx8jtx85",
"inchikey": "BNYIQEFWGSXIKQ-UHFFFAOYSA-N",
"smiles": "Cc1ccoc1C(=O)O"
},
"children": []
},
{
"id": "cmisbzztc00lw19ddnrh4jayx",
"routeId": "cmisbzztb00lr19ddcc3ppjwu",
"moleculeId": "tmnf7i18gxsxssjvvebn0q43",
"parentId": "cmisbzztc00lt19ddvld7o8sd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tmnf7i18gxsxssjvvebn0q43",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisbzztc00lu19dd8hqrtfjm",
"routeId": "cmisbzztb00lr19ddcc3ppjwu",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzztb00ls19dd9i0qcanz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
}