Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(F)cc(CC(=O)c2cc(OC)ccc2OC)c1
InChiKey
MAKDBHJPYNPJII-UHFFFAOYSA-N
Route Content Hash
664625b217773ddbb24b16fd0a00b2db53ef761fc0a7b053d1f84f7908a095c2
Route Signature
aeefa9ba904ce0bbbfb99308d803a19f924f249f21987be9965ce31b199e7e8d
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": "cmisc0arr03bh7qddna2iaxg1",
"signature": "aeefa9ba904ce0bbbfb99308d803a19f924f249f21987be9965ce31b199e7e8d",
"contentHash": "664625b217773ddbb24b16fd0a00b2db53ef761fc0a7b053d1f84f7908a095c2",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0arr03bg7qdde3v8p01g",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00838",
"moleculeId": "x8jd962awo64yu148zml7k53",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "x8jd962awo64yu148zml7k53",
"inchikey": "MAKDBHJPYNPJII-UHFFFAOYSA-N",
"smiles": "COc1cc(F)cc(CC(=O)c2cc(OC)ccc2OC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0arr03bh7qddna2iaxg1",
"moleculeId": "x8jd962awo64yu148zml7k53",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140107095A1;0622;1513045\",\"rsmi\":\"O[C:7]([CH2:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:22][c:20]([F:21])[cH:19]1)=[O:8].[cH:9]1[c:10]([O:11][CH3:12])[cH:13][cH:14][c:15]([O:16][CH3:17])[cH:18]1>O>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][C:7](=[O:8])[c:9]2[c:10]([O:11][CH3:12])[cH:13][cH:14][c:15]([O:16][CH3:17])[cH:18]2)[cH:19][c:20]([F:21])[cH:22]1\"}",
"molecule": {
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"smiles": "COc1cc(F)cc(CC(=O)c2cc(OC)ccc2OC)c1"
},
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{
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"metadata": "{\"ID\":\"US20140107095A1;0620;1513044\",\"rsmi\":\"C[OH:9].N#[C:7][CH2:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:13][c:11]([F:12])[cH:10]1.[OH2:8]>Cl.O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][C:7](=[O:8])[OH:9])[cH:10][c:11]([F:12])[cH:13]1\"}",
"molecule": {
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"inchikey": "VMMVVQRJJWQGKE-UHFFFAOYSA-N",
"smiles": "COc1cc(F)cc(CC(=O)O)c1"
},
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{
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"smiles": "CO"
},
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},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140107095A1;0618;1513043\",\"rsmi\":\"Cl[CH2:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:12][c:10]([F:11])[cH:9]1.[CH:7]#[N:8]>CS(C)=O.O.[K+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][C:7]#[N:8])[cH:9][c:10]([F:11])[cH:12]1\"}",
"molecule": {
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"inchikey": "VWYCYRCMXIAREJ-UHFFFAOYSA-N",
"smiles": "COc1cc(F)cc(CC#N)c1"
},
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20140107095A1;0616;1513042\",\"rsmi\":\"ClC(Cl)(Cl)[Cl:7].O[CH2:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:11][c:9]([F:10])[cH:8]1>ClP(Cl)(Cl)(Cl)Cl.O=C(O)O.[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][Cl:7])[cH:8][c:9]([F:10])[cH:11]1\"}",
"molecule": {
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"inchikey": "YXRCCCVFIIMAIP-UHFFFAOYSA-N",
"smiles": "COc1cc(F)cc(CCl)c1"
},
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"metadata": "{\"ID\":\"US20140107095A1;0614;1513041\",\"rsmi\":\"O=[C:6]([c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:11][c:9]([F:10])[cH:8]1)[OH:7]>CCOCC.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][OH:7])[cH:8][c:9]([F:10])[cH:11]1\"}",
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"metadata": "{\"ID\":\"US20140107095A1;0612;1513040\",\"rsmi\":\"F[c:3]1[cH:4][c:5]([C:6](=[O:7])[OH:8])[cH:9][c:10]([F:11])[cH:12]1.[CH3:1][OH:2]>CN(C)C=O.Cl.O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[OH:8])[cH:9][c:10]([F:11])[cH:12]1\"}",
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{
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{
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{
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{
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}