Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(c2ncc(-c3ccc4c(c3)N(C)C(=O)C4(C)C)o2)CC1
InChiKey
ZIWNSFVTLQKGPP-UHFFFAOYSA-N
Route Content Hash
84766f788a8cd0040e1de86717da786e135ec84c8dce7216e639d525869ab1ce
Route Signature
1de033dbf943a02ea96adcf92a92bebb15d2557ad3fb4e191da6e3deb0cb3fe1
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00a102cy19dddstsl0j9",
"signature": "1de033dbf943a02ea96adcf92a92bebb15d2557ad3fb4e191da6e3deb0cb3fe1",
"contentHash": "84766f788a8cd0040e1de86717da786e135ec84c8dce7216e639d525869ab1ce",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00a102cx19ddgoxao06w",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01488",
"moleculeId": "lci49zsgdyi77zb2jxvlmrt0",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lci49zsgdyi77zb2jxvlmrt0",
"inchikey": "ZIWNSFVTLQKGPP-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2ncc(-c3ccc4c(c3)N(C)C(=O)C4(C)C)o2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00a202cz19ddskjehsdu",
"routeId": "cmisc00a102cy19dddstsl0j9",
"moleculeId": "lci49zsgdyi77zb2jxvlmrt0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160095844A1;0777;1858102\",\"rsmi\":\"Cl[c:6]1[n:7][cH:8][c:9](-[c:10]2[cH:11][cH:12][c:13]3[c:14]([cH:15]2)[N:16]([CH3:17])[C:18](=[O:19])[C:20]3([CH3:21])[CH3:22])[o:23]1.[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH2:24][CH2:25]1>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[n:7][cH:8][c:9](-[c:10]3[cH:11][cH:12][c:13]4[c:14]([cH:15]3)[N:16]([CH3:17])[C:18](=[O:19])[C:20]4([CH3:21])[CH3:22])[o:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "lci49zsgdyi77zb2jxvlmrt0",
"inchikey": "ZIWNSFVTLQKGPP-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2ncc(-c3ccc4c(c3)N(C)C(=O)C4(C)C)o2)CC1"
},
"children": [
{
"id": "cmisc00a302d019ddwo8oj2sb",
"routeId": "cmisc00a102cy19dddstsl0j9",
"moleculeId": "v5ylckuohkl0z31uo4p8sonr",
"parentId": "cmisc00a202cz19ddskjehsdu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160095844A1;0774;1858101\",\"rsmi\":\"ClC(Cl)(Cl)C(Cl)(Cl)[Cl:16].[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11](-[c:12]3[cH:13][n:14][cH:15][o:17]3)[cH:18][c:19]21>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11](-[c:12]3[cH:13][n:14][c:15]([Cl:16])[o:17]3)[cH:18][c:19]21\"}",
"molecule": {
"id": "v5ylckuohkl0z31uo4p8sonr",
"inchikey": "SBAXKZQCCIKVQO-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2ccc(-c3cnc(Cl)o3)cc21"
},
"children": [
{
"id": "cmisc00a302d219ddks9z0jw1",
"routeId": "cmisc00a102cy19dddstsl0j9",
"moleculeId": "vvsa1pb3s3b88v5ovwcgs41q",
"parentId": "cmisc00a302d019ddwo8oj2sb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160095844A1;0737;1858093\",\"rsmi\":\"Cc1ccc(S(=O)(=O)[CH2:15][N+:14]#[C-:13])cc1.[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11]([CH:12]=[O:16])[cH:17][c:18]21>CO.O.O=C(O)O.[K+].[K+]>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11](-[c:12]3[cH:13][n:14][cH:15][o:16]3)[cH:17][c:18]21\"}",
"molecule": {
"id": "vvsa1pb3s3b88v5ovwcgs41q",
"inchikey": "MLQXKZWKCAQMLQ-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2ccc(-c3cnco3)cc21"
},
"children": [
{
"id": "cmisc00a302d419dd63nhxz7m",
"routeId": "cmisc00a102cy19dddstsl0j9",
"moleculeId": "g5tlhd3v7qyzgruzpecbuaor",
"parentId": "cmisc00a302d219ddks9z0jw1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160095844A1;0734;1858092\",\"rsmi\":\"[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11]([CH2:12][OH:13])[cH:14][c:15]21>ClCCl.[Mn+4].[O-2].[O-2]>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11]([CH:12]=[O:13])[cH:14][c:15]21\"}",
"molecule": {
"id": "g5tlhd3v7qyzgruzpecbuaor",
"inchikey": "RKOHZDGWSBOTKH-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2ccc(C=O)cc21"
},
"children": [
{
"id": "cmisc00a302d619dd0h0mai8h",
"routeId": "cmisc00a102cy19dddstsl0j9",
"moleculeId": "cvddk7t0dvngpr3pxdm3t3sn",
"parentId": "cmisc00a302d419dd63nhxz7m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160095844A1;0731;1858091\",\"rsmi\":\"O=[C:12]([c:11]1[cH:10][cH:9][c:8]2[c:15]([cH:14]1)[N:2]([CH3:1])[C:3](=[O:4])[C:5]2([CH3:6])[CH3:7])[OH:13]>B.C1CCOC1.C1CCOC1>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11]([CH2:12][OH:13])[cH:14][c:15]21\"}",
"molecule": {
"id": "cvddk7t0dvngpr3pxdm3t3sn",
"inchikey": "HPJSNRCHEIVESY-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2ccc(CO)cc21"
},
"children": [
{
"id": "cmisc00a402d719dd0777ipm6",
"routeId": "cmisc00a102cy19dddstsl0j9",
"moleculeId": "ebyg21agahaaofo1i83gm72v",
"parentId": "cmisc00a302d619dd0h0mai8h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ebyg21agahaaofo1i83gm72v",
"inchikey": "MVTDIBRFXKBESN-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2ccc(C(=O)O)cc21"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00a302d519dd7sioyhzk",
"routeId": "cmisc00a102cy19dddstsl0j9",
"moleculeId": "bhf44pd5lz8chaedw7gr204x",
"parentId": "cmisc00a302d219ddks9z0jw1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bhf44pd5lz8chaedw7gr204x",
"inchikey": "CFOAUYCPAUGDFF-UHFFFAOYSA-N",
"smiles": "[C-]#[N+]CS(=O)(=O)c1ccc(C)cc1"
},
"children": []
}
]
},
{
"id": "cmisc00a302d319ddqbxezt0k",
"routeId": "cmisc00a102cy19dddstsl0j9",
"moleculeId": "hsmhjge2tpzgfcy192hf8a00",
"parentId": "cmisc00a302d019ddwo8oj2sb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hsmhjge2tpzgfcy192hf8a00",
"inchikey": "VHHHONWQHHHLTI-UHFFFAOYSA-N",
"smiles": "ClC(Cl)(Cl)C(Cl)(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc00a302d119dduvenzljf",
"routeId": "cmisc00a102cy19dddstsl0j9",
"moleculeId": "y51uux2mzdis194now2yv0ok",
"parentId": "cmisc00a202cz19ddskjehsdu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y51uux2mzdis194now2yv0ok",
"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"children": []
}
]
}
}