Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-n2cnnn2)cc1C(C)=O
InChiKey
ODVCUSQDEOTTET-UHFFFAOYSA-N
Route Signature
a056333ff0a1c8feb12afe11f7f97c4a2997553d4136ffee0276202e96ce21f3
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0a9fba4e519ad272e8fc387a",
"signature": "a056333ff0a1c8feb12afe11f7f97c4a2997553d4136ffee0276202e96ce21f3",
"contentHash": "dd3bb37870b67b9ab42e8f33dc81e800583fdc06886811e7ac34a5f835bf03eb",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_3bec0e5b37f8dfc1d5db0e4c",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08969",
"moleculeId": "sa_ee2f4f959d7291f68e20dd0d",
"smiles": "COc1ccc(-n2cnnn2)cc1C(C)=O",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ee2f4f959d7291f68e20dd0d",
"inchikey": "ODVCUSQDEOTTET-UHFFFAOYSA-N",
"smiles": "COc1ccc(-n2cnnn2)cc1C(C)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8751",
"routeId": "sa_0a9fba4e519ad272e8fc387a",
"moleculeId": "sa_ee2f4f959d7291f68e20dd0d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ee2f4f959d7291f68e20dd0d",
"inchikey": "ODVCUSQDEOTTET-UHFFFAOYSA-N",
"smiles": "COc1ccc(-n2cnnn2)cc1C(C)=O"
},
"smiles": "COc1ccc(-n2cnnn2)cc1C(C)=O",
"reactionStepId": "sa_c48b9d2899a16308e97706b9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06096766;;479335\",\"rsmi\":\"CCO[CH:11](OCC)OCC.[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([NH2:10])[cH:15][cH:16]1.[N-:12]=[N+:13]=[N-:14]>CC(=O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9](-[n:10]2[cH:11][n:12][n:13][n:14]2)[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"CCO[CH:11](OCC)OCC.[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([NH2:10])[cH:15][cH:16]1.[N-:12]=[N+:13]=[N-:14]>CC(=O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9](-[n:10]2[cH:11][n:12][n:13][n:14]2)[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_c48b9d2899a16308e97706b9",
"reactionHash": "8e7d7adc36714718ee9f3ec8b96532702a31786f7921f874b302a169fe09d7d6"
},
"children": [
{
"id": "8752",
"routeId": "sa_0a9fba4e519ad272e8fc387a",
"moleculeId": "sa_4d6c64e7bfd3fbd2dc9aefa7",
"parentId": "8751",
"isLeaf": false,
"molecule": {
"id": "sa_4d6c64e7bfd3fbd2dc9aefa7",
"inchikey": "AIDRUCBIROYFNK-UHFFFAOYSA-N",
"smiles": "COc1ccc(N)cc1C(C)=O"
},
"smiles": "COc1ccc(N)cc1C(C)=O",
"reactionStepId": "sa_c33cf72446e29a5cc64255f2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06096766;;479334\",\"rsmi\":\"CC(=O)[NH:10][c:9]1[cH:8][c:4]([C:5]([CH3:6])=[O:7])[c:3]([O:2][CH3:1])[cH:12][cH:11]1>CCO.Cl>[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([NH2:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"CC(=O)[NH:10][c:9]1[cH:8][c:4]([C:5]([CH3:6])=[O:7])[c:3]([O:2][CH3:1])[cH:12][cH:11]1>CCO.Cl>[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([NH2:10])[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_c33cf72446e29a5cc64255f2",
"reactionHash": "f6381e1fc1f9a155c4595cbbfcf6f8610ac49889bb99d26f9e5a45eb4f72c106"
},
"children": [
{
"id": "8753",
"routeId": "sa_0a9fba4e519ad272e8fc387a",
"moleculeId": "sa_ce104b56aa5974ef62ec9a8c",
"parentId": "8752",
"isLeaf": false,
"molecule": {
"id": "sa_ce104b56aa5974ef62ec9a8c",
"inchikey": "AASQAKHOJXFRMC-UHFFFAOYSA-N",
"smiles": "COc1ccc(N=C(C)O)cc1C(C)=O"
},
"smiles": "COc1ccc(NC(C)=O)cc1C(C)=O",
"reactionStepId": "sa_72baf6f82081d4df811ee6d1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06096766;;479333\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([NH:10][C:11]([CH3:12])=[O:13])[cH:14][cH:15]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([NH:10][C:11]([CH3:12])=[O:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"I[CH3:1].[OH:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([NH:10][C:11]([CH3:12])=[O:13])[cH:14][cH:15]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([NH:10][C:11]([CH3:12])=[O:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_72baf6f82081d4df811ee6d1",
"reactionHash": "c39b7422e134d8493a466a8d833f6ceda6ffe31c2ea399722e659145b73c9360"
},
"children": [
{
"id": "8754",
"routeId": "sa_0a9fba4e519ad272e8fc387a",
"moleculeId": "sa_822b8ca1c5a89fc8fc95c92a",
"parentId": "8753",
"isLeaf": true,
"molecule": {
"id": "sa_822b8ca1c5a89fc8fc95c92a",
"inchikey": "DIQSYMRVTOVKQT-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(N=C(C)O)ccc1O"
},
"smiles": "CC(=O)Nc1ccc(O)c(C(C)=O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8755",
"routeId": "sa_0a9fba4e519ad272e8fc387a",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "8753",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "8756",
"routeId": "sa_0a9fba4e519ad272e8fc387a",
"moleculeId": "sa_dc98236d967ab0cdbd0fcd04",
"parentId": "8751",
"isLeaf": true,
"molecule": {
"id": "sa_dc98236d967ab0cdbd0fcd04",
"inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)OCC"
},
"smiles": "CCOC(OCC)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8757",
"routeId": "sa_0a9fba4e519ad272e8fc387a",
"moleculeId": "sa_50a8f83dd89c267fbada1205",
"parentId": "8751",
"isLeaf": true,
"molecule": {
"id": "sa_50a8f83dd89c267fbada1205",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"smiles": "[N-]=[N+]=[N-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}