Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChiKey
HACMLTQTHAZCLX-UHFFFAOYSA-N
Route Content Hash
6c9b7968e75116213c0c3e0755953af6b3125711a99282e686129f55da4c1f50
Route Signature
3f7167ee60e9359b32d7de5a191469f2788c99d4bdf48a6732febbec87e63799
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ftu00s9bodd45ngr7ne",
"signature": "c6030d970584981bccb9f13cb6f73b55a4987e699bef96bb5ea28e3cee416f34",
"contentHash": "e6d9547738a311dff674b7340d4e405df92db7bfb6f2453ebece50332f3b41e1",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fto00r6boddu50q4qeu",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00576",
"moleculeId": "bqad4lbnrhia9rdgve5htztw",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "bqad4lbnrhia9rdgve5htztw",
"inchikey": "HACMLTQTHAZCLX-UHFFFAOYSA-N",
"smiles": "COc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 7
},
"rootNode": {
"id": "cmisc0ftv00sabodddh4xxaci",
"routeId": "cmisc0ftu00s9bodd45ngr7ne",
"moleculeId": "bqad4lbnrhia9rdgve5htztw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130053409A1;0640;1339667\",\"rsmi\":\"F[c:27]1[c:23]([N+:24](=[O:25])[O-:26])[cH:22][c:4]([NH:5][c:6]2[n:7][cH:8][cH:9][c:10](-[c:11]3[cH:12][n:13]([CH3:14])[c:15]4[cH:16][cH:17][cH:18][cH:19][c:20]34)[n:21]2)[c:3]([O:2][CH3:1])[cH:35]1.[NH:28]1[CH2:29][CH2:30][N:31]([CH3:32])[CH2:33][CH2:34]1>CC(=O)N(C)C.CCN(C(C)C)C(C)C.CO.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2cn(C)c3ccccc23)n1>[CH3:1][O:2][c:3]1[c:4]([NH:5][c:6]2[n:7][cH:8][cH:9][c:10](-[c:11]3[cH:12][n:13]([CH3:14])[c:15]4[cH:16][cH:17][cH:18][cH:19][c:20]34)[n:21]2)[cH:22][c:23]([N+:24](=[O:25])[O-:26])[c:27]([N:28]2[CH2:29][CH2:30][N:31]([CH3:32])[CH2:33][CH2:34]2)[cH:35]1\"}",
"molecule": {
"id": "bqad4lbnrhia9rdgve5htztw",
"inchikey": "HACMLTQTHAZCLX-UHFFFAOYSA-N",
"smiles": "COc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1"
},
"children": [
{
"id": "cmisc0ftv00sbboddj7v1a0a9",
"routeId": "cmisc0ftu00s9bodd45ngr7ne",
"moleculeId": "y51uux2mzdis194now2yv0ok",
"parentId": "cmisc0ftv00sabodddh4xxaci",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y51uux2mzdis194now2yv0ok",
"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"children": []
},
{
"id": "cmisc0ftv00scbodd9v2e92by",
"routeId": "cmisc0ftu00s9bodd45ngr7ne",
"moleculeId": "fpce4d25ghm48yyfm2a1nof9",
"parentId": "cmisc0ftv00sabodddh4xxaci",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130053409A1;0659;1339684\",\"rsmi\":\"Cl[c:6]1[n:7][cH:8][cH:9][c:10](-[c:11]2[cH:12][n:13]([CH3:14])[c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]23)[n:21]1.[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:22][c:23]([N+:24](=[O:25])[O-:26])[c:27]([F:28])[cH:29]1>CCCC(C)O.Cc1ccc(S(=O)(=O)O)cc1.O>[CH3:1][O:2][c:3]1[c:4]([NH:5][c:6]2[n:7][cH:8][cH:9][c:10](-[c:11]3[cH:12][n:13]([CH3:14])[c:15]4[cH:16][cH:17][cH:18][cH:19][c:20]34)[n:21]2)[cH:22][c:23]([N+:24](=[O:25])[O-:26])[c:27]([F:28])[cH:29]1\"}",
"molecule": {
"id": "fpce4d25ghm48yyfm2a1nof9",
"inchikey": "SZTYQQYYIMVETL-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1"
},
"children": [
{
"id": "cmisc0ftv00sdboddeg2zl7fw",
"routeId": "cmisc0ftu00s9bodd45ngr7ne",
"moleculeId": "euyjlojgkxdx4bazlbrldsgl",
"parentId": "cmisc0ftv00scbodd9v2e92by",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "euyjlojgkxdx4bazlbrldsgl",
"inchikey": "FYSIGSQCZXQTIH-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c([N+](=O)[O-])cc1N"
},
"children": []
},
{
"id": "cmisc0ftv00seboddjhh7wkig",
"routeId": "cmisc0ftu00s9bodd45ngr7ne",
"moleculeId": "af5hc1oh4y2ggiabp6jhxek5",
"parentId": "cmisc0ftv00scbodd9v2e92by",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "af5hc1oh4y2ggiabp6jhxek5",
"inchikey": "IIBWXYHPBMUNJP-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2ccnc(Cl)n2)c2ccccc21"
},
"children": []
}
]
}
]
}
}