Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)c1cc(C(=O)CBr)cc2c1OCC(=O)N2
InChiKey
QCBQYORFYRRJRT-UHFFFAOYSA-N
Route Content Hash
245d95a38939f7fb462a859ed3470225ccdc812aa0e2ea53b6a1cd65b7af2527
Route Signature
df4c15c4c47d4f845668860a053a487e22c0d6e7303fc4b73dffc8cb7696ae1b
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": "cmisc00fb02yg19ddjfpe3tqb",
"signature": "df4c15c4c47d4f845668860a053a487e22c0d6e7303fc4b73dffc8cb7696ae1b",
"contentHash": "245d95a38939f7fb462a859ed3470225ccdc812aa0e2ea53b6a1cd65b7af2527",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d5w01wza8ddfl1e85pk",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00956",
"moleculeId": "femp692pz9i473f3yleti1j9",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "femp692pz9i473f3yleti1j9",
"inchikey": "QCBQYORFYRRJRT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc(C(=O)CBr)cc2c1OCC(=O)N2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00fc02yh19ddgpohsrwe",
"routeId": "cmisc00fb02yg19ddjfpe3tqb",
"moleculeId": "femp692pz9i473f3yleti1j9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050245592A1;1107;297513\",\"rsmi\":\"[BrH:11].[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([C:8](=[O:9])[CH3:10])[cH:12][c:13]2[c:14]1[O:15][CH2:16][C:17](=[O:18])[NH:19]2>CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CO.ClC(Cl)Cl.ClCCl.Br.Br>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([C:8](=[O:9])[CH2:10][Br:11])[cH:12][c:13]2[c:14]1[O:15][CH2:16][C:17](=[O:18])[NH:19]2\"}",
"molecule": {
"id": "femp692pz9i473f3yleti1j9",
"inchikey": "QCBQYORFYRRJRT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc(C(=O)CBr)cc2c1OCC(=O)N2"
},
"children": [
{
"id": "cmisc00fc02yi19dd6hfm3gts",
"routeId": "cmisc00fb02yg19ddjfpe3tqb",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisc00fc02yh19ddgpohsrwe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"children": []
},
{
"id": "cmisc00fc02yj19ddevyg0hfg",
"routeId": "cmisc00fb02yg19ddjfpe3tqb",
"moleculeId": "w8haue42w003tvb4gqpnfwd4",
"parentId": "cmisc00fc02yh19ddgpohsrwe",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050245592A1;1104;297512\",\"rsmi\":\"Cl[CH2:9][C:10](Cl)=[O:11].[CH3:1][C:2](=[O:3])[c:4]1[cH:5][c:6]([NH2:12])[c:7]([OH:8])[c:13]([C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18]1>CCOC(C)=O.ClCCl.O=C(O)O.O=C(O)O.[K+].[K+].[Na+]>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][c:6]2[c:7]([c:13]([C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18]1)[O:8][CH2:9][C:10](=[O:11])[NH:12]2\"}",
"molecule": {
"id": "w8haue42w003tvb4gqpnfwd4",
"inchikey": "GRCDBONYYMAWAI-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)N2"
},
"children": [
{
"id": "cmisc00fc02yk19ddxo05istr",
"routeId": "cmisc00fb02yg19ddjfpe3tqb",
"moleculeId": "bbwsfw5xvsbna8swxxby2o7r",
"parentId": "cmisc00fc02yj19ddevyg0hfg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050245592A1;1101;297511\",\"rsmi\":\"O=[N+:7]([O-])[c:6]1[cH:5][c:4]([C:2]([CH3:1])=[O:3])[cH:15][c:10]([C:11]([CH3:12])([CH3:13])[CH3:14])[c:8]1[OH:9]>C.CCCCCC.CCOC(C)=O.CCOC(C)=O.[Pd]>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][c:6]([NH2:7])[c:8]([OH:9])[c:10]([C:11]([CH3:12])([CH3:13])[CH3:14])[cH:15]1\"}",
"molecule": {
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"inchikey": "LULULOMWOQQJJZ-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(N)c(O)c(C(C)(C)C)c1"
},
"children": [
{
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"moleculeId": "cu6xylz3tml2iwtq6gr3pznp",
"parentId": "cmisc00fc02yk19ddxo05istr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050245592A1;0787;297449\",\"rsmi\":\"O=[N+:14]([OH:15])[O-:16].[CH3:1][C:2](=[O:3])[c:4]1[cH:5][c:6]([C:7]([CH3:8])([CH3:9])[CH3:10])[c:11]([OH:12])[cH:13][cH:17]1>CC(=O)OC(C)=O.CCOCC.Cl.ClCCl.O>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][c:6]([C:7]([CH3:8])([CH3:9])[CH3:10])[c:11]([OH:12])[c:13]([N+:14](=[O:15])[O-:16])[cH:17]1\"}",
"molecule": {
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"inchikey": "AGQLMLJBWIIODZ-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc([N+](=O)[O-])c(O)c(C(C)(C)C)c1"
},
"children": [
{
"id": "cmisc00fd02yn19ddskg958k5",
"routeId": "cmisc00fb02yg19ddjfpe3tqb",
"moleculeId": "h24hu4i9tw9pm96hfnn9ro2h",
"parentId": "cmisc00fd02ym19dd2kc61a2u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050245592A1;0784;297448\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[cH:4]1[cH:5][c:6]([C:7]([CH3:8])([CH3:9])[CH3:10])[c:11]([OH:12])[cH:13][cH:14]1>CCOC(C)=O.ClCCl.[Al+3].Cl.Cl.Cl>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][c:6]([C:7]([CH3:8])([CH3:9])[CH3:10])[c:11]([OH:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "h24hu4i9tw9pm96hfnn9ro2h",
"inchikey": "GWWMYURDYQZZSD-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(O)c(C(C)(C)C)c1"
},
"children": [
{
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"routeId": "cmisc00fb02yg19ddjfpe3tqb",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc00fd02yn19ddskg958k5",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc00fd02yq19ddwj3cifl2",
"routeId": "cmisc00fb02yg19ddjfpe3tqb",
"moleculeId": "xpcn8abcmrqt5ae5y314t7kf",
"parentId": "cmisc00fd02yn19ddskg958k5",
"isLeaf": true,
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"molecule": {
"id": "xpcn8abcmrqt5ae5y314t7kf",
"inchikey": "WJQOZHYUIDYNHM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccccc1O"
},
"children": []
}
]
},
{
"id": "cmisc00fd02yo19dddj19zans",
"routeId": "cmisc00fb02yg19ddjfpe3tqb",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc00fd02ym19dd2kc61a2u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00fd02yl19ddjv0xgfoc",
"routeId": "cmisc00fb02yg19ddjfpe3tqb",
"moleculeId": "rzmx4bifqkza4crkn9fknokl",
"parentId": "cmisc00fc02yj19ddevyg0hfg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rzmx4bifqkza4crkn9fknokl",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"children": []
}
]
}
]
}
}