Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSc1cc2ccccc2cc1O
InChiKey
JJGVWXJYHLLWTA-UHFFFAOYSA-N
Route Signature
6bb9da90f2f0048796568824bae7f45c552bfda1194c3eb7eae8c23b702564e0
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c02b9923e855d42107b10330",
"signature": "6bb9da90f2f0048796568824bae7f45c552bfda1194c3eb7eae8c23b702564e0",
"contentHash": "9add287b8e5220c85d8a77e411c257592dc1d2305d24a6112ef3ca0c78068c28",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_a628bf79d269ec0a899ad208",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06724",
"moleculeId": "sa_e0d33cff2d8f3e8a6a1f61fd",
"smiles": "CSc1cc2ccccc2cc1O",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e0d33cff2d8f3e8a6a1f61fd",
"inchikey": "JJGVWXJYHLLWTA-UHFFFAOYSA-N",
"smiles": "CSc1cc2ccccc2cc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8086",
"routeId": "sa_c02b9923e855d42107b10330",
"moleculeId": "sa_e0d33cff2d8f3e8a6a1f61fd",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e0d33cff2d8f3e8a6a1f61fd",
"inchikey": "JJGVWXJYHLLWTA-UHFFFAOYSA-N",
"smiles": "CSc1cc2ccccc2cc1O"
},
"smiles": "CSc1cc2ccccc2cc1O",
"reactionStepId": "sa_07f9b57df47ade5d90b82c89",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130062598A1;0088;1343927\",\"rsmi\":\"C[O:13][c:12]1[c:3]([S:2][CH3:1])[cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11]1>BrB(Br)Br.ClCCl>[CH3:1][S:2][c:3]1[cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11][c:12]1[OH:13]\"},\"mapped_reaction_smiles\":\"C[O:13][c:12]1[c:3]([S:2][CH3:1])[cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11]1>BrB(Br)Br.ClCCl>[CH3:1][S:2][c:3]1[cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11][c:12]1[OH:13]\"}",
"reactionStep": {
"id": "sa_07f9b57df47ade5d90b82c89",
"reactionHash": "b2ecbb391711183dca6682da943d49a51fd58f477f89cd01e9f72247860e2ddc"
},
"children": [
{
"id": "8087",
"routeId": "sa_c02b9923e855d42107b10330",
"moleculeId": "sa_99e896ab433e793b812e9725",
"parentId": "8086",
"isLeaf": false,
"molecule": {
"id": "sa_99e896ab433e793b812e9725",
"inchikey": "DENVFRPAVPSEDJ-UHFFFAOYSA-N",
"smiles": "COc1cc2ccccc2cc1SC"
},
"smiles": "COc1cc2ccccc2cc1SC",
"reactionStepId": "sa_789c19097b1ad5629252b33c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130062598A1;0087;1343926\",\"rsmi\":\"CS[S:13][CH3:14].[CH3:1][O:2][c:3]1[cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11][cH:12]1>C1CCOC1.[Li]CCCC>[CH3:1][O:2][c:3]1[cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11][c:12]1[S:13][CH3:14]\"},\"mapped_reaction_smiles\":\"CS[S:13][CH3:14].[CH3:1][O:2][c:3]1[cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11][cH:12]1>C1CCOC1.[Li]CCCC>[CH3:1][O:2][c:3]1[cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11][c:12]1[S:13][CH3:14]\"}",
"reactionStep": {
"id": "sa_789c19097b1ad5629252b33c",
"reactionHash": "f9ac4d5634a2cd3080a4e033c73f8d64a44bd10f6e6c6d157e79a775bc05d278"
},
"children": [
{
"id": "8088",
"routeId": "sa_c02b9923e855d42107b10330",
"moleculeId": "sa_1a813c1cdb15f87f0db872b7",
"parentId": "8087",
"isLeaf": true,
"molecule": {
"id": "sa_1a813c1cdb15f87f0db872b7",
"inchikey": "LUZDYPLAQQGJEA-UHFFFAOYSA-N",
"smiles": "COc1ccc2ccccc2c1"
},
"smiles": "COc1ccc2ccccc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8089",
"routeId": "sa_c02b9923e855d42107b10330",
"moleculeId": "sa_0a12cd299de0d7e1a8fb4f4c",
"parentId": "8087",
"isLeaf": true,
"molecule": {
"id": "sa_0a12cd299de0d7e1a8fb4f4c",
"inchikey": "WQOXQRCZOLPYPM-UHFFFAOYSA-N",
"smiles": "CSSC"
},
"smiles": "CSSC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}