Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1ccc(O)c(CP(=O)(O)O)c1
InChiKey
JQZSRZOWLBWKKV-UHFFFAOYSA-N
Route Signature
5bacd38b5223a4223be6caf1b4904af744caa9753365f0d4fc2c28c5e6b8fbcd
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_aea7ab082f15462b31e52aae",
"signature": "5bacd38b5223a4223be6caf1b4904af744caa9753365f0d4fc2c28c5e6b8fbcd",
"contentHash": "f3c2026ddbde6fb075963528fc45177d94ac1abae0333ffb10c7b77ac1d30cea",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_f2889a641319e4cea57599f3",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03941",
"moleculeId": "sa_56728c1d5ad6c82e15ff8497",
"smiles": "O=Cc1ccc(O)c(CP(=O)(O)O)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_56728c1d5ad6c82e15ff8497",
"inchikey": "JQZSRZOWLBWKKV-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)c(CP(=O)(O)O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15317",
"routeId": "sa_aea7ab082f15462b31e52aae",
"moleculeId": "sa_56728c1d5ad6c82e15ff8497",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_56728c1d5ad6c82e15ff8497",
"inchikey": "JQZSRZOWLBWKKV-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)c(CP(=O)(O)O)c1"
},
"smiles": "O=Cc1ccc(O)c(CP(=O)(O)O)c1",
"reactionStepId": "sa_e83445cd73f1ed096f52905b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05100654;;247505\",\"rsmi\":\"CC[O:9][P:7]([CH2:6][c:5]1[cH:4][c:3]([CH:2]=[O:1])[cH:14][cH:13][c:11]1[OH:12])(=[O:8])[O:10]CC>Cl>[O:1]=[CH:2][c:3]1[cH:4][c:5]([CH2:6][P:7](=[O:8])([OH:9])[OH:10])[c:11]([OH:12])[cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"CC[O:9][P:7]([CH2:6][c:5]1[cH:4][c:3]([CH:2]=[O:1])[cH:14][cH:13][c:11]1[OH:12])(=[O:8])[O:10]CC>Cl>[O:1]=[CH:2][c:3]1[cH:4][c:5]([CH2:6][P:7](=[O:8])([OH:9])[OH:10])[c:11]([OH:12])[cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_e83445cd73f1ed096f52905b",
"reactionHash": "2164476f58d333350feafb5d80d0cccf833716c11356afcaba127866efde42b5"
},
"children": [
{
"id": "15318",
"routeId": "sa_aea7ab082f15462b31e52aae",
"moleculeId": "sa_003647172ce5bfa272480b78",
"parentId": "15317",
"isLeaf": false,
"molecule": {
"id": "sa_003647172ce5bfa272480b78",
"inchikey": "ASRVNDNKHFMBID-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(Cc1cc(C=O)ccc1O)OCC"
},
"smiles": "CCOP(=O)(Cc1cc(C=O)ccc1O)OCC",
"reactionStepId": "sa_402feac00ed999599d34c001",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05100654;;247504\",\"rsmi\":\"CC[O:5][P:4]([O:3][CH2:2][CH3:1])[O:16][CH2:17][CH3:18].Cl[CH2:6][c:7]1[c:8]([OH:9])[cH:10][cH:11][c:12]([CH:13]=[O:14])[cH:15]1>CC#N>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][c:7]1[c:8]([OH:9])[cH:10][cH:11][c:12]([CH:13]=[O:14])[cH:15]1)[O:16][CH2:17][CH3:18]\"},\"mapped_reaction_smiles\":\"CC[O:5][P:4]([O:3][CH2:2][CH3:1])[O:16][CH2:17][CH3:18].Cl[CH2:6][c:7]1[c:8]([OH:9])[cH:10][cH:11][c:12]([CH:13]=[O:14])[cH:15]1>CC#N>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][c:7]1[c:8]([OH:9])[cH:10][cH:11][c:12]([CH:13]=[O:14])[cH:15]1)[O:16][CH2:17][CH3:18]\"}",
"reactionStep": {
"id": "sa_402feac00ed999599d34c001",
"reactionHash": "b6f9dbf02fddab33ebdae4bac5419c6abc2a5b3ab3ca54f3b741b9b33a4028c4"
},
"children": [
{
"id": "15319",
"routeId": "sa_aea7ab082f15462b31e52aae",
"moleculeId": "sa_89f1484a9c859438eeae3e6a",
"parentId": "15318",
"isLeaf": true,
"molecule": {
"id": "sa_89f1484a9c859438eeae3e6a",
"inchikey": "BDZBKCUKTQZUTL-UHFFFAOYSA-N",
"smiles": "CCOP(OCC)OCC"
},
"smiles": "CCOP(OCC)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15320",
"routeId": "sa_aea7ab082f15462b31e52aae",
"moleculeId": "sa_f1ef93315f9a1106d3e5dff3",
"parentId": "15318",
"isLeaf": false,
"molecule": {
"id": "sa_f1ef93315f9a1106d3e5dff3",
"inchikey": "QSHUXGTVMAQMSF-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)c(CCl)c1"
},
"smiles": "O=Cc1ccc(O)c(CCl)c1",
"reactionStepId": "sa_3d0e919de610d2d5d37151f0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05100654;;247503\",\"rsmi\":\"O=[CH2:6].[ClH:7].[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:8]([OH:9])[cH:10][cH:11]1>>[O:1]=[CH:2][c:3]1[cH:4][c:5]([CH2:6][Cl:7])[c:8]([OH:9])[cH:10][cH:11]1\"},\"mapped_reaction_smiles\":\"O=[CH2:6].[ClH:7].[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:8]([OH:9])[cH:10][cH:11]1>>[O:1]=[CH:2][c:3]1[cH:4][c:5]([CH2:6][Cl:7])[c:8]([OH:9])[cH:10][cH:11]1\"}",
"reactionStep": {
"id": "sa_3d0e919de610d2d5d37151f0",
"reactionHash": "f2006ab5d766428e078edc1bcd3ee1c280d497dec18c8f076540f40582f28a6f"
},
"children": [
{
"id": "15321",
"routeId": "sa_aea7ab082f15462b31e52aae",
"moleculeId": "sa_00a5d8a82b6fa118bd064bb9",
"parentId": "15320",
"isLeaf": true,
"molecule": {
"id": "sa_00a5d8a82b6fa118bd064bb9",
"inchikey": "RGHHSNMVTDWUBI-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)cc1"
},
"smiles": "O=Cc1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15322",
"routeId": "sa_aea7ab082f15462b31e52aae",
"moleculeId": "sa_a83c1a0812f8cec033186c77",
"parentId": "15320",
"isLeaf": true,
"molecule": {
"id": "sa_a83c1a0812f8cec033186c77",
"inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N",
"smiles": "Cl"
},
"smiles": "Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15323",
"routeId": "sa_aea7ab082f15462b31e52aae",
"moleculeId": "sa_fa48b0311f9ecb906b2132fe",
"parentId": "15320",
"isLeaf": true,
"molecule": {
"id": "sa_fa48b0311f9ecb906b2132fe",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"smiles": "C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}