Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
ClCc1ccc2c(c1)Nc1nccnc1S2
InChiKey
ILJXLNAFENZJAG-UHFFFAOYSA-N
Route Signature
89595e30c2c6787540abd0bc60e59adbb3573f0265275921f9577acf3eb8e77d
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_607662ad8d319e4404cc1de5",
"signature": "89595e30c2c6787540abd0bc60e59adbb3573f0265275921f9577acf3eb8e77d",
"contentHash": "d8d98730865a30fcd42eaa7005f8b74d22cd8c4526db845a3021844bcc0fc497",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_e714ce95e82b38a55eff7875",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-072/190",
"moleculeId": "sa_dca29e6f49472dd4c8b190af",
"smiles": "ClCc1ccc2c(c1)Nc1nccnc1S2",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_dca29e6f49472dd4c8b190af",
"inchikey": "ILJXLNAFENZJAG-UHFFFAOYSA-N",
"smiles": "ClCc1ccc2c(c1)Nc1nccnc1S2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18952",
"routeId": "sa_607662ad8d319e4404cc1de5",
"moleculeId": "sa_dca29e6f49472dd4c8b190af",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_dca29e6f49472dd4c8b190af",
"inchikey": "ILJXLNAFENZJAG-UHFFFAOYSA-N",
"smiles": "ClCc1ccc2c(c1)Nc1nccnc1S2"
},
"smiles": "ClCc1ccc2c(c1)Nc1nccnc1S2",
"reactionStepId": "sa_7353e597b99e70430a86919f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7353e597b99e70430a86919f",
"reactionHash": "6728ec6f5e9e17f245ef375a84600760c285b26a61f8f0ad855c18183990bf3b"
},
"children": [
{
"id": "18953",
"routeId": "sa_607662ad8d319e4404cc1de5",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "18952",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18954",
"routeId": "sa_607662ad8d319e4404cc1de5",
"moleculeId": "sa_d1a9cbea53b05f96197a5e07",
"parentId": "18952",
"isLeaf": false,
"molecule": {
"id": "sa_d1a9cbea53b05f96197a5e07",
"inchikey": "RBJUIMQXEMELGC-UHFFFAOYSA-N",
"smiles": "OCc1ccc2c(c1)Nc1nccnc1S2"
},
"smiles": "OCc1ccc2c(c1)Nc1nccnc1S2",
"reactionStepId": "sa_91590ca5b47b2c6c92029ded",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_91590ca5b47b2c6c92029ded",
"reactionHash": "a7b0d8b6a194cd41980ff3c770e0205410a81ea4e90c84ebc8a7d4801aede3fd"
},
"children": [
{
"id": "18955",
"routeId": "sa_607662ad8d319e4404cc1de5",
"moleculeId": "sa_9c04494fc4745823cd2bab55",
"parentId": "18954",
"isLeaf": false,
"molecule": {
"id": "sa_9c04494fc4745823cd2bab55",
"inchikey": "ZZEIRKPDSKBGRA-UHFFFAOYSA-N",
"smiles": "Nc1cc(CO)ccc1Sc1nccnc1Cl"
},
"smiles": "Nc1cc(CO)ccc1Sc1nccnc1Cl",
"reactionStepId": "sa_7d91678a31c48f00ebb01234",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7d91678a31c48f00ebb01234",
"reactionHash": "747170b7a03bcdc9def85b0819ab97894eda6b956b35518162bfc2d712c08b40"
},
"children": [
{
"id": "18956",
"routeId": "sa_607662ad8d319e4404cc1de5",
"moleculeId": "sa_4fcca12289f7a52d02a67039",
"parentId": "18955",
"isLeaf": false,
"molecule": {
"id": "sa_4fcca12289f7a52d02a67039",
"inchikey": "BPPVOWSRQRGAHW-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(CO)ccc1Sc1nccnc1Cl"
},
"smiles": "O=[N+]([O-])c1cc(CO)ccc1Sc1nccnc1Cl",
"reactionStepId": "sa_f42ff08913b82e54579ff2d9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f42ff08913b82e54579ff2d9",
"reactionHash": "e42b3d8fccc0a6c0f1e0ed6eec84023b84bf1019dce7cf47af4327d828d2a1e3"
},
"children": [
{
"id": "18957",
"routeId": "sa_607662ad8d319e4404cc1de5",
"moleculeId": "sa_a2f7671637361efae180dbf2",
"parentId": "18956",
"isLeaf": true,
"molecule": {
"id": "sa_a2f7671637361efae180dbf2",
"inchikey": "MLCNOCRGSBCAGH-UHFFFAOYSA-N",
"smiles": "Clc1nccnc1Cl"
},
"smiles": "Clc1nccnc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18958",
"routeId": "sa_607662ad8d319e4404cc1de5",
"moleculeId": "sa_8c854194d0a7e4e130fe3196",
"parentId": "18956",
"isLeaf": true,
"molecule": {
"id": "sa_8c854194d0a7e4e130fe3196",
"inchikey": "QLLRQJDSYJIXTN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(CO)ccc1Cl"
},
"smiles": "O=[N+]([O-])c1cc(CO)ccc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18959",
"routeId": "sa_607662ad8d319e4404cc1de5",
"moleculeId": "sa_e1cd4c0c6ce5957f4d107714",
"parentId": "18956",
"isLeaf": true,
"molecule": {
"id": "sa_e1cd4c0c6ce5957f4d107714",
"inchikey": "UCKMPCXJQFINFW-UHFFFAOYSA-N",
"smiles": "[S-2]"
},
"smiles": "[S-2]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}