Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(-c2cc(C(=O)O)cc(-n3cnnn3)c2)cc1
InChiKey
VKYJXDOIGACUMA-UHFFFAOYSA-N
Route Content Hash
5ab08b17c913f7b23ba8bdab6443e33f8b89e9c6754dc3e639eda163e599db47
Route Signature
625553c9d93ec36239140d34d91cc97d1e180c6bf8d696fb2937824384c7f36d
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0asp03fa7qdd9uo9dkpa",
"signature": "625553c9d93ec36239140d34d91cc97d1e180c6bf8d696fb2937824384c7f36d",
"contentHash": "5ab08b17c913f7b23ba8bdab6443e33f8b89e9c6754dc3e639eda163e599db47",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0asp03f97qddol0dn8m2",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00077",
"moleculeId": "i59635fqplpsg2mm86cqmwza",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "VKYJXDOIGACUMA-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cc(C(=O)O)cc(-n3cnnn3)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0asp03fa7qdd9uo9dkpa",
"moleculeId": "i59635fqplpsg2mm86cqmwza",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150065506A1;0683;1660282\",\"rsmi\":\"C[O:11][C:9]([c:8]1[cH:7][c:6](-[c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:21][cH:20]2)[cH:19][c:13](-[n:14]2[cH:15][n:16][n:17][n:18]2)[cH:12]1)=[O:10]>C1CCOC1.O.O.[Li]O>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][c:13](-[n:14]3[cH:15][n:16][n:17][n:18]3)[cH:19]2)[cH:20][cH:21]1\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US20150065506A1;0682;1660281\",\"rsmi\":\"CCO[CH:9](OCC)OCC.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([NH2:8])[cH:13][c:14](-[c:15]2[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]2)[cH:22]1.[N-:10]=[N+:11]=[N-:12]>CC(=O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7](-[n:8]2[cH:9][n:10][n:11][n:12]2)[cH:13][c:14](-[c:15]2[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]2)[cH:22]1\"}",
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},
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"molecule": {
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},
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},
{
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"metadata": "{\"ID\":\"US20150065506A1;0681;1660280\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:18][c:10](-[c:11]2[cH:12][cH:13][c:14]([CH3:15])[cH:16][cH:17]2)[cH:9]1>CO.Cl[Sn]Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([NH2:8])[cH:9][c:10](-[c:11]2[cH:12][cH:13][c:14]([CH3:15])[cH:16][cH:17]2)[cH:18]1\"}",
"molecule": {
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},
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"molecule": {
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"smiles": "CO"
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{
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"metadata": "{\"ID\":\"US20150065506A1;0679;1660278\",\"rsmi\":\"I[c:6]1[cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17]1.OB(O)[c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:19][cH:18]1>CCO.Cc1ccccc1.O.O=C(O)O.[Cs+].[Cs+].[Na+].O.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17]2)[cH:18][cH:19]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20150065506A1;0678;1660277\",\"rsmi\":\"I[I:7].[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13]1>O=S(=O)(O)O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]([I:7])[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13]1\"}",
"molecule": {
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"smiles": "O=C(O)c1cc(I)cc([N+](=O)[O-])c1"
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{
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{
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}
}