Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSc1c(F)cc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1F
InChiKey
OLGQORUXTITQRX-UHFFFAOYSA-N
Route Signature
c8d1a69d85fe7634cfcc935a9a203eb5262a322d723803500cb5f0702ba9c0a8
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_66227365b885b24b961bbc4f",
"signature": "c8d1a69d85fe7634cfcc935a9a203eb5262a322d723803500cb5f0702ba9c0a8",
"contentHash": "64af760e3884dfd671c7fbfecc11214c4894843c68234af1562597e031a86d17",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_bba4eb8fbf1034df5c0825cf",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08074",
"moleculeId": "sa_315412baac5e362d29151b3b",
"smiles": "CSc1c(F)cc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1F",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_315412baac5e362d29151b3b",
"inchikey": "OLGQORUXTITQRX-UHFFFAOYSA-N",
"smiles": "CSc1c(F)cc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8497",
"routeId": "sa_66227365b885b24b961bbc4f",
"moleculeId": "sa_315412baac5e362d29151b3b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_315412baac5e362d29151b3b",
"inchikey": "OLGQORUXTITQRX-UHFFFAOYSA-N",
"smiles": "CSc1c(F)cc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1F"
},
"smiles": "CSc1c(F)cc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1F",
"reactionStepId": "sa_3c178274f464f23a8367b1c2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040138261A1;3002;173235\",\"rsmi\":\"O=[C:8]([c:7]1[cH:6][c:4]([F:5])[c:3]([S:2][CH3:1])[c:25]([F:26])[cH:24]1)[CH2:9][C:10](=O)[C:11]([F:12])([F:13])[F:14].[NH2:15][NH:16][c:17]1[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]1>CCO.Cl.Cl>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[n:15][n:16]2-[c:17]2[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]2)[cH:24][c:25]1[F:26]\"},\"mapped_reaction_smiles\":\"O=[C:8]([c:7]1[cH:6][c:4]([F:5])[c:3]([S:2][CH3:1])[c:25]([F:26])[cH:24]1)[CH2:9][C:10](=O)[C:11]([F:12])([F:13])[F:14].[NH2:15][NH:16][c:17]1[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]1>CCO.Cl.Cl>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[n:15][n:16]2-[c:17]2[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]2)[cH:24][c:25]1[F:26]\"}",
"reactionStep": {
"id": "sa_3c178274f464f23a8367b1c2",
"reactionHash": "949951a6544fb5fb7c6504e51656f2ad826bea5be136bc62f3b236ef29a7c553"
},
"children": [
{
"id": "8498",
"routeId": "sa_66227365b885b24b961bbc4f",
"moleculeId": "sa_3beadb18d5b6f16a38523723",
"parentId": "8497",
"isLeaf": false,
"molecule": {
"id": "sa_3beadb18d5b6f16a38523723",
"inchikey": "YAYQDDAYAZKIHP-UHFFFAOYSA-N",
"smiles": "CSc1c(F)cc(C(=O)CC(=O)C(F)(F)F)cc1F"
},
"smiles": "CSc1c(F)cc(C(=O)CC(=O)C(F)(F)F)cc1F",
"reactionStepId": "sa_775649e0cea0f31f54d2e1c3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040138261A1;2999;173234\",\"rsmi\":\"CCO[C:11](=[O:12])[C:13]([F:14])([F:15])[F:16].[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([C:8](=[O:9])[CH3:10])[cH:17][c:18]1[F:19]>CCOC(C)=O.CCOCC.CO.Cl.[Na+]>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([C:8](=[O:9])[CH2:10][C:11](=[O:12])[C:13]([F:14])([F:15])[F:16])[cH:17][c:18]1[F:19]\"},\"mapped_reaction_smiles\":\"CCO[C:11](=[O:12])[C:13]([F:14])([F:15])[F:16].[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([C:8](=[O:9])[CH3:10])[cH:17][c:18]1[F:19]>CCOC(C)=O.CCOCC.CO.Cl.[Na+]>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([C:8](=[O:9])[CH2:10][C:11](=[O:12])[C:13]([F:14])([F:15])[F:16])[cH:17][c:18]1[F:19]\"}",
"reactionStep": {
"id": "sa_775649e0cea0f31f54d2e1c3",
"reactionHash": "10b326df621d0a5e5aff1cbbf47a7de49b9438da961cf1f5139186a2bce7e0da"
},
"children": [
{
"id": "8499",
"routeId": "sa_66227365b885b24b961bbc4f",
"moleculeId": "sa_3df50b3cc53588db84883fac",
"parentId": "8498",
"isLeaf": false,
"molecule": {
"id": "sa_3df50b3cc53588db84883fac",
"inchikey": "DFPNTYXNRALSJP-UHFFFAOYSA-N",
"smiles": "CSc1c(F)cc(C(C)=O)cc1F"
},
"smiles": "CSc1c(F)cc(C(C)=O)cc1F",
"reactionStepId": "sa_46f2e5923aa581de839da92e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040138261A1;2997;173233\",\"rsmi\":\"F[c:3]1[c:4]([F:5])[cH:6][c:7]([C:8]([CH3:9])=[O:10])[cH:11][c:12]1[F:13].[CH3:1][SH:2]>CC#N.[Na+]>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([C:8]([CH3:9])=[O:10])[cH:11][c:12]1[F:13]\"},\"mapped_reaction_smiles\":\"F[c:3]1[c:4]([F:5])[cH:6][c:7]([C:8]([CH3:9])=[O:10])[cH:11][c:12]1[F:13].[CH3:1][SH:2]>CC#N.[Na+]>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([C:8]([CH3:9])=[O:10])[cH:11][c:12]1[F:13]\"}",
"reactionStep": {
"id": "sa_46f2e5923aa581de839da92e",
"reactionHash": "f1e06ebe70003fe7768b585d1d2a3b5d5ab8cf474c8bd6a1eabb4de66dcef7e1"
},
"children": [
{
"id": "8500",
"routeId": "sa_66227365b885b24b961bbc4f",
"moleculeId": "sa_14d59bc506bb53578e0c7642",
"parentId": "8499",
"isLeaf": true,
"molecule": {
"id": "sa_14d59bc506bb53578e0c7642",
"inchikey": "KXVIYAHOUAMVJX-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(F)c(F)c(F)c1"
},
"smiles": "CC(=O)c1cc(F)c(F)c(F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8501",
"routeId": "sa_66227365b885b24b961bbc4f",
"moleculeId": "sa_4ff6ad4ca1f9c12687e811c2",
"parentId": "8499",
"isLeaf": true,
"molecule": {
"id": "sa_4ff6ad4ca1f9c12687e811c2",
"inchikey": "LSDPWZHWYPCBBB-UHFFFAOYSA-N",
"smiles": "CS"
},
"smiles": "CS",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8502",
"routeId": "sa_66227365b885b24b961bbc4f",
"moleculeId": "sa_e4aeea506f0e71558e09b884",
"parentId": "8498",
"isLeaf": true,
"molecule": {
"id": "sa_e4aeea506f0e71558e09b884",
"inchikey": "STSCVKRWJPWALQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(F)(F)F"
},
"smiles": "CCOC(=O)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8503",
"routeId": "sa_66227365b885b24b961bbc4f",
"moleculeId": "sa_b7e600fcd64989df8e17ed00",
"parentId": "8497",
"isLeaf": true,
"molecule": {
"id": "sa_b7e600fcd64989df8e17ed00",
"inchikey": "ZXBMIRYQUFQQNX-UHFFFAOYSA-N",
"smiles": "NNc1ccc(F)cc1"
},
"smiles": "NNc1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}