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 Signature
a737699ba671dd99e72f6ec4bedac5397b8df3a0ab680ca821269fb6b6dcb235
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cxf00w0a8dd276d4wnh",
"signature": "e4b79716a81ef36ef05770cc43c832a71dcd69495aab39ceca4e538167d63406",
"length": 3,
"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": "cmisc0cxg00w1a8ddake46u1p",
"routeId": "cmisc0cxf00w0a8dd276d4wnh",
"moleculeId": "ch9wnvwzazivebok7vtoljl9",
"parentId": null,
"reactionStepId": "ju6d29xre92ozm8wwnefxsyb",
"isLeaf": false,
"molecule": {
"id": "ch9wnvwzazivebok7vtoljl9",
"inchikey": "FZOAJDLCCRMQOS-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Oc1ccc(COc2ccc(Cl)cc2)cc1"
},
"reactionStep": {
"id": "ju6d29xre92ozm8wwnefxsyb",
"reactionHash": "bc4980b4deb5fab25a684925e7bfe92d9c9e46f8d1d1f8b3628feb4912f9733e",
"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\"}"
},
"children": [
{
"id": "cmisc0cxg00w2a8dd0mumu7yv",
"routeId": "cmisc0cxf00w0a8dd276d4wnh",
"moleculeId": "inrnjunygewfkjxuz3ky8kpa",
"parentId": "cmisc0cxg00w1a8ddake46u1p",
"reactionStepId": "wdhymqddi2x82xzaspajhhwz",
"isLeaf": false,
"molecule": {
"id": "inrnjunygewfkjxuz3ky8kpa",
"inchikey": "ZYBAUFQOUBBTEE-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Oc1ccc(CCl)cc1"
},
"reactionStep": {
"id": "wdhymqddi2x82xzaspajhhwz",
"reactionHash": "a98496039d15c206707cd1a15832a4c699513116ab706b38388232d2287675b6",
"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\"}"
},
"children": [
{
"id": "cmisc0cxg00w4a8ddl8qd5xwa",
"routeId": "cmisc0cxf00w0a8dd276d4wnh",
"moleculeId": "dtd6ee5is7s8kb5g9qfxmal0",
"parentId": "cmisc0cxg00w2a8dd0mumu7yv",
"reactionStepId": "x3lo51n10xldftju5cocfxwi",
"isLeaf": false,
"molecule": {
"id": "dtd6ee5is7s8kb5g9qfxmal0",
"inchikey": "VUWCQQRTAPOQQJ-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Oc1ccc(CO)cc1"
},
"reactionStep": {
"id": "x3lo51n10xldftju5cocfxwi",
"reactionHash": "08f1e8a63aadbe08e19e179f75ccc29f724aa756343569d877c8696f4a69c2ee",
"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\"}"
},
"children": [
{
"id": "cmisc0cxg00w6a8ddh46sggfy",
"routeId": "cmisc0cxf00w0a8dd276d4wnh",
"moleculeId": "jy5c9od4aqeuqko2cqij6350",
"parentId": "cmisc0cxg00w4a8ddl8qd5xwa",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jy5c9od4aqeuqko2cqij6350",
"inchikey": "XMSBEICDSVTRGX-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Oc1ccc(C=O)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0cxg00w5a8ddputvxceq",
"routeId": "cmisc0cxf00w0a8dd276d4wnh",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0cxg00w2a8dd0mumu7yv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0cxg00w3a8dd9vxikqva",
"routeId": "cmisc0cxf00w0a8dd276d4wnh",
"moleculeId": "r4jm64wee4qj40nxu5ido1n8",
"parentId": "cmisc0cxg00w1a8ddake46u1p",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "r4jm64wee4qj40nxu5ido1n8",
"inchikey": "WXNZTHHGJRFXKQ-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Cl)cc1"
},
"reactionStep": null,
"children": []
}
]
}
}