Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSc1c(F)cc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1F
InChiKey
OLGQORUXTITQRX-UHFFFAOYSA-N
Route Content Hash
e22563706d6acbba2422d029bfeca3025b8e072390c8b89c255da0f83b84555d
Route Signature
6aeb95de895947447c2f8e179cb35096f6ed6d88544be896827652e26f525746
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc000d01bn19ddrrx1vwxc",
"signature": "6aeb95de895947447c2f8e179cb35096f6ed6d88544be896827652e26f525746",
"contentHash": "e22563706d6acbba2422d029bfeca3025b8e072390c8b89c255da0f83b84555d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc000d01bm19ddm710ucau",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08074",
"moleculeId": "bwi1pwfdpslcqwi7smjmeki8",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bwi1pwfdpslcqwi7smjmeki8",
"inchikey": "OLGQORUXTITQRX-UHFFFAOYSA-N",
"smiles": "CSc1c(F)cc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc000e01bo19ddkx8udnut",
"routeId": "cmisc000d01bn19ddrrx1vwxc",
"moleculeId": "bwi1pwfdpslcqwi7smjmeki8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040138261A1;3002;173235\",\"rsmi\":\"O=[C:8]([c:7]1[cH:6][c:4]([F:5])[c:3]([S:2][CH3:1])[c:25]([F:26])[cH:24]1)[CH2:9][C:10](=O)[C:11]([F:12])([F:13])[F:14].[NH2:15][NH:16][c:17]1[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]1>CCO.Cl.Cl>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[n:15][n:16]2-[c:17]2[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]2)[cH:24][c:25]1[F:26]\"}",
"molecule": {
"id": "bwi1pwfdpslcqwi7smjmeki8",
"inchikey": "OLGQORUXTITQRX-UHFFFAOYSA-N",
"smiles": "CSc1c(F)cc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1F"
},
"children": [
{
"id": "cmisc000e01bp19dd0yacmlkd",
"routeId": "cmisc000d01bn19ddrrx1vwxc",
"moleculeId": "xmg9o574zq12z4pqn8hhjgrx",
"parentId": "cmisc000e01bo19ddkx8udnut",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040138261A1;2999;173234\",\"rsmi\":\"CCO[C:11](=[O:12])[C:13]([F:14])([F:15])[F:16].[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([C:8](=[O:9])[CH3:10])[cH:17][c:18]1[F:19]>CCOC(C)=O.CCOCC.CO.Cl.[Na+]>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([C:8](=[O:9])[CH2:10][C:11](=[O:12])[C:13]([F:14])([F:15])[F:16])[cH:17][c:18]1[F:19]\"}",
"molecule": {
"id": "xmg9o574zq12z4pqn8hhjgrx",
"inchikey": "YAYQDDAYAZKIHP-UHFFFAOYSA-N",
"smiles": "CSc1c(F)cc(C(=O)CC(=O)C(F)(F)F)cc1F"
},
"children": [
{
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"moleculeId": "zunzjpkhftkt9p5bpr3i0cnn",
"parentId": "cmisc000e01bp19dd0yacmlkd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zunzjpkhftkt9p5bpr3i0cnn",
"inchikey": "STSCVKRWJPWALQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(F)(F)F"
},
"children": []
},
{
"id": "cmisc000e01bs19dd5dd44qv6",
"routeId": "cmisc000d01bn19ddrrx1vwxc",
"moleculeId": "g90pkag8q0qziuvjsj3cqpme",
"parentId": "cmisc000e01bp19dd0yacmlkd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040138261A1;2997;173233\",\"rsmi\":\"F[c:3]1[c:4]([F:5])[cH:6][c:7]([C:8]([CH3:9])=[O:10])[cH:11][c:12]1[F:13].[CH3:1][SH:2]>CC#N.[Na+]>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([C:8]([CH3:9])=[O:10])[cH:11][c:12]1[F:13]\"}",
"molecule": {
"id": "g90pkag8q0qziuvjsj3cqpme",
"inchikey": "DFPNTYXNRALSJP-UHFFFAOYSA-N",
"smiles": "CSc1c(F)cc(C(C)=O)cc1F"
},
"children": [
{
"id": "cmisc000e01bt19dddkv2fwsy",
"routeId": "cmisc000d01bn19ddrrx1vwxc",
"moleculeId": "zuavvx4huowsfdhuff3ziprf",
"parentId": "cmisc000e01bs19dd5dd44qv6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "KXVIYAHOUAMVJX-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(F)c(F)c(F)c1"
},
"children": []
},
{
"id": "cmisc000e01bu19dd9fulrbb6",
"routeId": "cmisc000d01bn19ddrrx1vwxc",
"moleculeId": "gzrtyhv3taxj4o560npyiupv",
"parentId": "cmisc000e01bs19dd5dd44qv6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gzrtyhv3taxj4o560npyiupv",
"inchikey": "LSDPWZHWYPCBBB-UHFFFAOYSA-N",
"smiles": "CS"
},
"children": []
}
]
}
]
},
{
"id": "cmisc000e01bq19ddqjczsdyp",
"routeId": "cmisc000d01bn19ddrrx1vwxc",
"moleculeId": "osovl4gfhckgd1o4ova15p00",
"parentId": "cmisc000e01bo19ddkx8udnut",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "osovl4gfhckgd1o4ova15p00",
"inchikey": "ZXBMIRYQUFQQNX-UHFFFAOYSA-N",
"smiles": "NNc1ccc(F)cc1"
},
"children": []
}
]
}
}