Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(C)C)n1
InChiKey
SFDJHRSXSXUMFV-UHFFFAOYSA-N
Route Signature
2febdec28b7159fd82724d7ef9586b59d19687421b98f287087d60a385bd590f
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_9f46d6c9b78135a0dee3237b",
"signature": "2febdec28b7159fd82724d7ef9586b59d19687421b98f287087d60a385bd590f",
"contentHash": "20283867d6b34edfb32175119dcb253fb9fcd6577df176d9d4fe2d40f9d49645",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_cd0292bddfcd65696a455af5",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09552",
"moleculeId": "sa_70491eeed993f0d58f50a024",
"smiles": "CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(C)C)n1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_70491eeed993f0d58f50a024",
"inchikey": "SFDJHRSXSXUMFV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(C)C)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16610",
"routeId": "sa_9f46d6c9b78135a0dee3237b",
"moleculeId": "sa_70491eeed993f0d58f50a024",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_70491eeed993f0d58f50a024",
"inchikey": "SFDJHRSXSXUMFV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(C)C)n1"
},
"smiles": "CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(C)C)n1",
"reactionStepId": "sa_eb00fcfbd349029a4edcafc0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150329533A1;0239;1785992\",\"rsmi\":\"I[CH2:9][CH:10]([CH3:11])[CH3:12].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:13](-[c:14]2[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]2)[cH:21]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][n:8]([CH2:9][CH:10]([CH3:11])[CH3:12])[c:13](-[c:14]2[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]2)[cH:21]1\"},\"mapped_reaction_smiles\":\"I[CH2:9][CH:10]([CH3:11])[CH3:12].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:13](-[c:14]2[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]2)[cH:21]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][n:8]([CH2:9][CH:10]([CH3:11])[CH3:12])[c:13](-[c:14]2[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]2)[cH:21]1\"}",
"reactionStep": {
"id": "sa_eb00fcfbd349029a4edcafc0",
"reactionHash": "586217de90bcd96032845375fb7d0850dac2f1468e90595bc89f280dc17ea680"
},
"children": [
{
"id": "16611",
"routeId": "sa_9f46d6c9b78135a0dee3237b",
"moleculeId": "sa_db9ba74c5bf9dd840787b61e",
"parentId": "16610",
"isLeaf": true,
"molecule": {
"id": "sa_db9ba74c5bf9dd840787b61e",
"inchikey": "BTUGGGLMQBJCBN-UHFFFAOYSA-N",
"smiles": "CC(C)CI"
},
"smiles": "CC(C)CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16612",
"routeId": "sa_9f46d6c9b78135a0dee3237b",
"moleculeId": "sa_d94c93ff258219951646ef59",
"parentId": "16610",
"isLeaf": false,
"molecule": {
"id": "sa_d94c93ff258219951646ef59",
"inchikey": "XYKNUKFAXFVJRH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccc(F)cc2)[nH]n1"
},
"smiles": "CCOC(=O)c1cc(-c2ccc(F)cc2)[nH]n1",
"reactionStepId": "sa_b9581b456c7944d25306805a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150329533A1;0237;1785991\",\"rsmi\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:17][C:9](=O)[c:10]1[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]1.[NH2:7][NH2:8]>CCCCCC.CCO.CCOC(C)=O.Cl.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]2)[cH:17]1\"},\"mapped_reaction_smiles\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:17][C:9](=O)[c:10]1[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]1.[NH2:7][NH2:8]>CCCCCC.CCO.CCOC(C)=O.Cl.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]2)[cH:17]1\"}",
"reactionStep": {
"id": "sa_b9581b456c7944d25306805a",
"reactionHash": "e50dfecb5f27d0f0e71cdb354844c3fdc6b4dabf7a5e638a0b05ea78ad3e196f"
},
"children": [
{
"id": "16613",
"routeId": "sa_9f46d6c9b78135a0dee3237b",
"moleculeId": "sa_8fd8b8a1178d880b8df486d2",
"parentId": "16612",
"isLeaf": false,
"molecule": {
"id": "sa_8fd8b8a1178d880b8df486d2",
"inchikey": "LVLZSYCLOPEBSR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)CC(=O)c1ccc(F)cc1"
},
"smiles": "CCOC(=O)C(=O)CC(=O)c1ccc(F)cc1",
"reactionStepId": "sa_dd0a23c36b3a7e438d4d3a64",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150329533A1;0233;1785989\",\"rsmi\":\"CCO[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:7].[CH3:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]1>CCCCCC.CCO.CCOC(C)=O.[Na]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[CH2:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"CCO[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:7].[CH3:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]1>CCCCCC.CCO.CCOC(C)=O.[Na]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[CH2:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_dd0a23c36b3a7e438d4d3a64",
"reactionHash": "26e075742a1f2e1904b8182835d1dfee5d1ea324cb7a17bdb964ddb50374e3f0"
},
"children": [
{
"id": "16614",
"routeId": "sa_9f46d6c9b78135a0dee3237b",
"moleculeId": "sa_ab0a3cf4ca71164a04c8f94b",
"parentId": "16613",
"isLeaf": true,
"molecule": {
"id": "sa_ab0a3cf4ca71164a04c8f94b",
"inchikey": "WYACBZDAHNBPPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)OCC"
},
"smiles": "CCOC(=O)C(=O)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16615",
"routeId": "sa_9f46d6c9b78135a0dee3237b",
"moleculeId": "sa_44c27d53a6e6012f073486d9",
"parentId": "16613",
"isLeaf": true,
"molecule": {
"id": "sa_44c27d53a6e6012f073486d9",
"inchikey": "ZDPAWHACYDRYIW-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(F)cc1"
},
"smiles": "CC(=O)c1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16616",
"routeId": "sa_9f46d6c9b78135a0dee3237b",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "16612",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}