Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-n2nnc3cnc(NC4CC(C)(C)N(C)C(C)(C)C4)nc32)cc1
InChiKey
VMKMYWAETCOKSI-UHFFFAOYSA-N
Route Content Hash
e5782f113bca7f50cfc0aa82d3e9256a01cb7956078766832249b53ad73e54fb
Route Signature
e88633ba94d7edca1dfb06ccb98552febfcd0ab06671aebfd420b7457f771740
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc007n023j19dd5s603qlc",
"signature": "e88633ba94d7edca1dfb06ccb98552febfcd0ab06671aebfd420b7457f771740",
"contentHash": "e5782f113bca7f50cfc0aa82d3e9256a01cb7956078766832249b53ad73e54fb",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d0z01aia8ddzpsofesg",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05250",
"moleculeId": "ebl37jwc4nr297oaz6yfmog9",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ebl37jwc4nr297oaz6yfmog9",
"inchikey": "VMKMYWAETCOKSI-UHFFFAOYSA-N",
"smiles": "COc1ccc(-n2nnc3cnc(NC4CC(C)(C)N(C)C(C)(C)C4)nc32)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc007o023k19ddelerebi1",
"routeId": "cmisc007n023j19dd5s603qlc",
"moleculeId": "ebl37jwc4nr297oaz6yfmog9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160015712A1;0394;1820564\",\"rsmi\":\"Cl[c:13]1[n:12][c:11]2[n:7](-[c:6]3[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:29][cH:28]3)[n:8][n:9][c:10]2[cH:27][n:26]1.[NH2:14][CH:15]1[CH2:16][C:17]([CH3:18])([CH3:19])[N:20]([CH3:21])[C:22]([CH3:23])([CH3:24])[CH2:25]1>COCCO>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[n:7]2[n:8][n:9][c:10]3[c:11]2[n:12][c:13]([NH:14][CH:15]2[CH2:16][C:17]([CH3:18])([CH3:19])[N:20]([CH3:21])[C:22]([CH3:23])([CH3:24])[CH2:25]2)[n:26][cH:27]3)[cH:28][cH:29]1\"}",
"molecule": {
"id": "ebl37jwc4nr297oaz6yfmog9",
"inchikey": "VMKMYWAETCOKSI-UHFFFAOYSA-N",
"smiles": "COc1ccc(-n2nnc3cnc(NC4CC(C)(C)N(C)C(C)(C)C4)nc32)cc1"
},
"children": [
{
"id": "cmisc007o023l19ddv7j69wx4",
"routeId": "cmisc007n023j19dd5s603qlc",
"moleculeId": "ivdj39pc4o4oui3ptn20hyuj",
"parentId": "cmisc007o023k19ddelerebi1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ivdj39pc4o4oui3ptn20hyuj",
"inchikey": "CGXOAAMIQPDTPE-UHFFFAOYSA-N",
"smiles": "CN1C(C)(C)CC(N)CC1(C)C"
},
"children": []
},
{
"id": "cmisc007o023m19ddkieau50e",
"routeId": "cmisc007n023j19dd5s603qlc",
"moleculeId": "h124qxn9mf65k6f02gvwjgge",
"parentId": "cmisc007o023k19ddelerebi1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160015712A1;0294;1820549\",\"rsmi\":\"CCCCO[N:8]=O.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([NH:7][c:11]2[c:10]([NH2:9])[cH:16][n:15][c:13]([Cl:14])[n:12]2)[cH:17][cH:18]1>CC#N>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[n:7]2[n:8][n:9][c:10]3[c:11]2[n:12][c:13]([Cl:14])[n:15][cH:16]3)[cH:17][cH:18]1\"}",
"molecule": {
"id": "h124qxn9mf65k6f02gvwjgge",
"inchikey": "IWTUSMBWCYJNMO-UHFFFAOYSA-N",
"smiles": "COc1ccc(-n2nnc3cnc(Cl)nc32)cc1"
},
"children": [
{
"id": "cmisc007o023n19dd3tise8nr",
"routeId": "cmisc007n023j19dd5s603qlc",
"moleculeId": "mg4vd5p153iadznccg12rafo",
"parentId": "cmisc007o023m19ddkieau50e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mg4vd5p153iadznccg12rafo",
"inchikey": "JQJPBYFTQAANLE-UHFFFAOYSA-N",
"smiles": "CCCCON=O"
},
"children": []
},
{
"id": "cmisc007o023o19ddr31vwxb5",
"routeId": "cmisc007n023j19dd5s603qlc",
"moleculeId": "zwo1rhxnilivt3av8hye8u96",
"parentId": "cmisc007o023m19ddkieau50e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160015712A1;0293;1820548\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[c:8]([NH:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:17][cH:16]2)[n:9][c:10]([Cl:11])[n:12][cH:13]1>C1CCOC1.[Ni]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([NH:7][c:8]2[n:9][c:10]([Cl:11])[n:12][cH:13][c:14]2[NH2:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "zwo1rhxnilivt3av8hye8u96",
"inchikey": "LZGUDJSSUMTRGM-UHFFFAOYSA-N",
"smiles": "COc1ccc(Nc2nc(Cl)ncc2N)cc1"
},
"children": [
{
"id": "cmisc007p023p19ddcdbpgzo4",
"routeId": "cmisc007n023j19dd5s603qlc",
"moleculeId": "h7y858c6w3jzl9q49mfo5c3b",
"parentId": "cmisc007o023o19ddr31vwxb5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160015712A1;0292;1820547\",\"rsmi\":\"Cl[c:8]1[n:9][c:10]([Cl:11])[n:12][cH:13][c:14]1[N+:15](=[O:16])[O-:17].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([NH2:7])[cH:18][cH:19]1>C1COCCO1.CCN(C(C)C)C(C)C>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([NH:7][c:8]2[n:9][c:10]([Cl:11])[n:12][cH:13][c:14]2[N+:15](=[O:16])[O-:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "h7y858c6w3jzl9q49mfo5c3b",
"inchikey": "FSGFVKSATRQXSH-UHFFFAOYSA-N",
"smiles": "COc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])cc1"
},
"children": [
{
"id": "cmisc007p023q19ddpd74nfr1",
"routeId": "cmisc007n023j19dd5s603qlc",
"moleculeId": "zvp2h7y6ub581vipis9f5pnv",
"parentId": "cmisc007p023p19ddcdbpgzo4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zvp2h7y6ub581vipis9f5pnv",
"inchikey": "BHAAPTBBJKJZER-UHFFFAOYSA-N",
"smiles": "COc1ccc(N)cc1"
},
"children": []
},
{
"id": "cmisc007p023r19dd0apmoqvk",
"routeId": "cmisc007n023j19dd5s603qlc",
"moleculeId": "h9hlvlhjlgpl8n5e2hh06agc",
"parentId": "cmisc007p023p19ddcdbpgzo4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h9hlvlhjlgpl8n5e2hh06agc",
"inchikey": "INUSQTPGSHFGHM-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc(Cl)nc1Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
}