Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)c1cc(Br)c2c(c1)NC(=O)C(C)(C)O2
InChiKey
AGGNLIHCEHJSIH-UHFFFAOYSA-N
Route Content Hash
7fe38b10ed29a215cf8cd89e0e194d798bdb5ff741a8f0bcc8c439e1b3f55a55
Route Signature
65f3991529523faa852061b103f31fa73c83135259828fb1492a4f82a8f79f7c
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dbw02qba8ddyumx5vkd",
"signature": "55165c0c811f26646fdb40e83048c4b3d75a97fa86430117ee6497769388216c",
"contentHash": "da2a6a200029de0b114fb235ffae8e4e4a6dc64a74e99fa14958407471574462",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0dbv02q8a8ddixmk3tdt",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00504",
"moleculeId": "ek9fq3cwpfgfwh5ksobdihl1",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ek9fq3cwpfgfwh5ksobdihl1",
"inchikey": "AGGNLIHCEHJSIH-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1cc(Br)c2c(c1)NC(=O)C(C)(C)O2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0dbw02qca8ddkn7mqvle",
"routeId": "cmisc0dbw02qba8ddyumx5vkd",
"moleculeId": "ek9fq3cwpfgfwh5ksobdihl1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0492;1777208\",\"rsmi\":\"CCO[C:14]([C:11](Br)([CH3:12])[CH3:13])=[O:15].[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([NH2:16])[c:9]([OH:10])[c:17]([Br:18])[cH:19]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]2[c:9]([c:17]([Br:18])[cH:19]1)[O:10][C:11]([CH3:12])([CH3:13])[C:14](=[O:15])[NH:16]2\"}",
"molecule": {
"id": "ek9fq3cwpfgfwh5ksobdihl1",
"inchikey": "AGGNLIHCEHJSIH-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1cc(Br)c2c(c1)NC(=O)C(C)(C)O2"
},
"children": [
{
"id": "cmisc0dbx02qda8dd9133fqg1",
"routeId": "cmisc0dbw02qba8ddyumx5vkd",
"moleculeId": "qdh5ngasuwoohy8erva9j6e2",
"parentId": "cmisc0dbw02qca8ddkn7mqvle",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qdh5ngasuwoohy8erva9j6e2",
"inchikey": "IOLQWGVDEFWYNP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)(C)Br"
},
"children": []
},
{
"id": "cmisc0dbx02qea8dddppu1vzx",
"routeId": "cmisc0dbw02qba8ddyumx5vkd",
"moleculeId": "xgvv2h2pnm0ksdynscy3hbmj",
"parentId": "cmisc0dbw02qca8ddkn7mqvle",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0435;1777187\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[cH:7][c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:14][c:12]([Br:13])[c:10]1[OH:11]>CCO>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([NH2:9])[c:10]([OH:11])[c:12]([Br:13])[cH:14]1\"}",
"molecule": {
"id": "xgvv2h2pnm0ksdynscy3hbmj",
"inchikey": "LRHGNERLFONKMO-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1cc(N)c(O)c(Br)c1"
},
"children": [
{
"id": "cmisc0dbx02qfa8dd1k4c3ww2",
"routeId": "cmisc0dbw02qba8ddyumx5vkd",
"moleculeId": "qnnt2b8voxvi96gvrw3nx7dc",
"parentId": "cmisc0dbx02qea8dddppu1vzx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0433;1777186\",\"rsmi\":\"Br[Br:9].[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][cH:8][c:10]([OH:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16]1>CC(=O)O.O>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([Br:9])[c:10]([OH:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16]1\"}",
"molecule": {
"id": "qnnt2b8voxvi96gvrw3nx7dc",
"inchikey": "XFPYMWRIAIHLLX-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1cc(Br)c(O)c([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc0dbx02qga8dd70hzttw6",
"routeId": "cmisc0dbw02qba8ddyumx5vkd",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc0dbx02qfa8dd1k4c3ww2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc0dbx02qha8ddx6hnn773",
"routeId": "cmisc0dbw02qba8ddyumx5vkd",
"moleculeId": "o9uznf3au5cyj6ec4rhivyja",
"parentId": "cmisc0dbx02qfa8dd1k4c3ww2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0431;1777185\",\"rsmi\":\"O[N+:9](=[O:10])[O-:11].[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][cH:8][c:12]([OH:13])[cH:14][cH:15]1>CC(=O)O>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([N+:9](=[O:10])[O-:11])[c:12]([OH:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "o9uznf3au5cyj6ec4rhivyja",
"inchikey": "SGMLLKMQYTWRJX-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc0dbx02qia8ddersd743l",
"routeId": "cmisc0dbw02qba8ddyumx5vkd",
"moleculeId": "eqahi2efueo20x65yifj9yx8",
"parentId": "cmisc0dbx02qha8ddx6hnn773",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eqahi2efueo20x65yifj9yx8",
"inchikey": "QIFHJXTUYMXRID-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(O)cc1"
},
"children": []
},
{
"id": "cmisc0dbx02qja8dd7bmopn2o",
"routeId": "cmisc0dbw02qba8ddyumx5vkd",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0dbx02qha8ddx6hnn773",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
]
}
]
}
}