Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OCc1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1
InChiKey
VSERNHXRHAZASB-UHFFFAOYSA-N
Route Signature
f6e2963a41cfa9099e9d88c5f51be0b7ae44d731b50a75fec43d9083f7a66c6a
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_cd16f98b022350472c03a069",
"signature": "f6e2963a41cfa9099e9d88c5f51be0b7ae44d731b50a75fec43d9083f7a66c6a",
"contentHash": "decb77579a83fa2e529673571ab807a44247f72897368b0768ef202c39c92059",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_3778957a97e8733fd4daaa3a",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09637",
"moleculeId": "sa_e002e41d5d8cacb8dee7714e",
"smiles": "OCc1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e002e41d5d8cacb8dee7714e",
"inchikey": "VSERNHXRHAZASB-UHFFFAOYSA-N",
"smiles": "OCc1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16650",
"routeId": "sa_cd16f98b022350472c03a069",
"moleculeId": "sa_e002e41d5d8cacb8dee7714e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e002e41d5d8cacb8dee7714e",
"inchikey": "VSERNHXRHAZASB-UHFFFAOYSA-N",
"smiles": "OCc1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1"
},
"smiles": "OCc1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1",
"reactionStepId": "sa_2ce559dfd62fe6819dd7a665",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04118572;;47463\",\"rsmi\":\"CO[C:2](=[O:1])[c:3]1[c:4]([O:5][c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[cH:16][c:17]([Cl:18])[cH:19][cH:20]1>C1CCOC1.Cl.B.[Li+]>[OH:1][CH2:2][c:3]1[c:4]([O:5][c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[cH:16][c:17]([Cl:18])[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"CO[C:2](=[O:1])[c:3]1[c:4]([O:5][c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[cH:16][c:17]([Cl:18])[cH:19][cH:20]1>C1CCOC1.Cl.B.[Li+]>[OH:1][CH2:2][c:3]1[c:4]([O:5][c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[cH:16][c:17]([Cl:18])[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_2ce559dfd62fe6819dd7a665",
"reactionHash": "4734dba45ba1dd070c3e2fcb4c4e9e278289cda8dc7d220d8e11c86b6dc64dfa"
},
"children": [
{
"id": "16651",
"routeId": "sa_cd16f98b022350472c03a069",
"moleculeId": "sa_f3a57e0789c4d3734a961a0e",
"parentId": "16650",
"isLeaf": false,
"molecule": {
"id": "sa_f3a57e0789c4d3734a961a0e",
"inchikey": "KQRYEHFCLVERBI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1"
},
"smiles": "COC(=O)c1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1",
"reactionStepId": "sa_a0edec5a1e23a6ccc7003599",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04118572;;47462\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]([O:7][c:8]2[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[cH:21][cH:22]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][c:8]2[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"O[C:3](=[O:4])[c:5]1[c:6]([O:7][c:8]2[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[cH:21][cH:22]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][c:8]2[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_a0edec5a1e23a6ccc7003599",
"reactionHash": "3077c2fb051690f8bcf6f6a2811bb56b067e60ec5fc746b756f4e44d26f889d4"
},
"children": [
{
"id": "16652",
"routeId": "sa_cd16f98b022350472c03a069",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "16651",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16653",
"routeId": "sa_cd16f98b022350472c03a069",
"moleculeId": "sa_db0e43113d419bab49549e1f",
"parentId": "16651",
"isLeaf": true,
"molecule": {
"id": "sa_db0e43113d419bab49549e1f",
"inchikey": "QECWHRQNIYKLBV-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1"
},
"smiles": "O=C(O)c1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}