Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)Cc1cccc(OCC[C@H](C)OS(=O)(=O)c2ccc(C)cc2)c1
InChiKey
TVBLOCONPORSPL-INIZCTEOSA-N
Route Content Hash
a9c7e044eea4a41b8628738ae21a95414107ca14f3bbaba11258a229b8a14bd3
Route Signature
e3f7e7c0fc4b3e331015593b24e814c5a1a6c31ad8eae405a6fd834b6281e845
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwsa00etzfdd1x5qeevt",
"signature": "e3f7e7c0fc4b3e331015593b24e814c5a1a6c31ad8eae405a6fd834b6281e845",
"contentHash": "a9c7e044eea4a41b8628738ae21a95414107ca14f3bbaba11258a229b8a14bd3",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0fra00h0boddnyy8go6b",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02322",
"moleculeId": "ii5s0oakek19gaf7uhxzavf6",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ii5s0oakek19gaf7uhxzavf6",
"inchikey": "TVBLOCONPORSPL-INIZCTEOSA-N",
"smiles": "COC(=O)Cc1cccc(OCC[C@H](C)OS(=O)(=O)c2ccc(C)cc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwsb00euzfddcj5kxl80",
"routeId": "cmisbzwsa00etzfdd1x5qeevt",
"moleculeId": "ii5s0oakek19gaf7uhxzavf6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060041164A1;0281;329926\",\"rsmi\":\"Cl[S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([O:9][CH2:10][CH2:11][C@H:12]([CH3:13])[OH:14])[cH:25][cH:26][cH:27]1>CCCCCC.CCN(CC)CC.ClCCl.O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([O:9][CH2:10][CH2:11][C@H:12]([CH3:13])[O:14][S:15](=[O:16])(=[O:17])[c:18]2[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[cH:25][cH:26][cH:27]1\"}",
"molecule": {
"id": "ii5s0oakek19gaf7uhxzavf6",
"inchikey": "TVBLOCONPORSPL-INIZCTEOSA-N",
"smiles": "COC(=O)Cc1cccc(OCC[C@H](C)OS(=O)(=O)c2ccc(C)cc2)c1"
},
"children": [
{
"id": "cmisbzwsb00evzfddhan93qaz",
"routeId": "cmisbzwsa00etzfdd1x5qeevt",
"moleculeId": "wxo6nu2vcsq7pyji2rvfc2f0",
"parentId": "cmisbzwsb00euzfddcj5kxl80",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060041164A1;0280;329925\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:10][CH2:11][C@H:12]([CH3:13])[OH:14])cc1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([OH:9])[cH:15][cH:16][cH:17]1>CCCCCC.CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([O:9][CH2:10][CH2:11][C@H:12]([CH3:13])[OH:14])[cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "wxo6nu2vcsq7pyji2rvfc2f0",
"inchikey": "AETUZYOMOMSPRQ-JTQLQIEISA-N",
"smiles": "COC(=O)Cc1cccc(OCC[C@H](C)O)c1"
},
"children": [
{
"id": "cmisbzwsb00exzfddu7tk1v1q",
"routeId": "cmisbzwsa00etzfdd1x5qeevt",
"moleculeId": "t2ye7i4vczxnsdbz33fbwyj0",
"parentId": "cmisbzwsb00evzfddhan93qaz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060041164A1;0263;329921\",\"rsmi\":\"O[C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([OH:9])[cH:10][cH:11][cH:12]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([OH:9])[cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "t2ye7i4vczxnsdbz33fbwyj0",
"inchikey": "AMDDOQIUPAINLH-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1cccc(O)c1"
},
"children": [
{
"id": "cmisbzwsb00ezzfddbatppzf1",
"routeId": "cmisbzwsa00etzfdd1x5qeevt",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzwsb00exzfddu7tk1v1q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisbzwsb00f0zfddp7jkxx16",
"routeId": "cmisbzwsa00etzfdd1x5qeevt",
"moleculeId": "di9potrqgul4l7t4fp5lcxdf",
"parentId": "cmisbzwsb00exzfddu7tk1v1q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "FVMDYYGIDFPZAX-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cccc(O)c1"
},
"children": []
}
]
},
{
"id": "cmisbzwsb00eyzfddxeth2ttq",
"routeId": "cmisbzwsa00etzfdd1x5qeevt",
"moleculeId": "napcwa3bk12d45rwbaey6gd1",
"parentId": "cmisbzwsb00evzfddhan93qaz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060041164A1;0272;329924\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:16][cH:15]1)(=[O:7])=[O:8].[OH:9][CH2:10][CH2:11][C@H:12]([CH3:13])[OH:14]>CCN(CC)CC.ClCCl.O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][CH2:11][C@H:12]([CH3:13])[OH:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "napcwa3bk12d45rwbaey6gd1",
"inchikey": "HELSCPRKLIJMBU-JTQLQIEISA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCC[C@H](C)O)cc1"
},
"children": [
{
"id": "cmisbzwsc00f1zfdde0su3aut",
"routeId": "cmisbzwsa00etzfdd1x5qeevt",
"moleculeId": "fwqb8g92vwwnpqges47apxiv",
"parentId": "cmisbzwsb00eyzfddxeth2ttq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fwqb8g92vwwnpqges47apxiv",
"inchikey": "PUPZLCDOIYMWBV-BYPYZUCNSA-N",
"smiles": "C[C@H](O)CCO"
},
"children": []
},
{
"id": "cmisbzwsc00f2zfddunlyk5pd",
"routeId": "cmisbzwsa00etzfdd1x5qeevt",
"moleculeId": "s7gwgfkxy5fx0fhiv5o2l85y",
"parentId": "cmisbzwsb00eyzfddxeth2ttq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s7gwgfkxy5fx0fhiv5o2l85y",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwsb00ewzfddclohrrux",
"routeId": "cmisbzwsa00etzfdd1x5qeevt",
"moleculeId": "s7gwgfkxy5fx0fhiv5o2l85y",
"parentId": "cmisbzwsb00euzfddcj5kxl80",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s7gwgfkxy5fx0fhiv5o2l85y",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"children": []
}
]
}
}