Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CCc1ccc(-c2ccc(CN3CCN(C)CC3)cc2)c(OCCCOC)c1
InChiKey
GLDQTOBNYKAKFJ-UHFFFAOYSA-N
Route Content Hash
8c27f17a159a8a3825afac7f8e82232abfe230638c0b10a58176e17fc17c0abd
Route Signature
f0562262ee0bb88e60d0cd2b7d69775e1a4cfd525be66fcceadf7dd6e0226849
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b5x04xd7qddpf8p3q60",
"signature": "f0562262ee0bb88e60d0cd2b7d69775e1a4cfd525be66fcceadf7dd6e0226849",
"contentHash": "8c27f17a159a8a3825afac7f8e82232abfe230638c0b10a58176e17fc17c0abd",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b5x04xc7qdd4rmp76pg",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00039",
"moleculeId": "n0e6xhrqmuhw1ft9jfi7qxx6",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "n0e6xhrqmuhw1ft9jfi7qxx6",
"inchikey": "GLDQTOBNYKAKFJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1ccc(-c2ccc(CN3CCN(C)CC3)cc2)c(OCCCOC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0b5x04xd7qddpf8p3q60",
"moleculeId": "n0e6xhrqmuhw1ft9jfi7qxx6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090203696A1;0496;748843\",\"rsmi\":\"O=[CH:22][c:21]1[cH:20][cH:19][c:18](-[c:17]2[c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[cH:9][c:8]([CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:33][cH:32]2)[cH:31][cH:30]1.[NH:23]1[CH2:24][CH2:25][N:26]([CH3:27])[CH2:28][CH2:29]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.CC(Cl)Cl.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[c:17](-[c:18]2[cH:19][cH:20][c:21]([CH2:22][N:23]3[CH2:24][CH2:25][N:26]([CH3:27])[CH2:28][CH2:29]3)[cH:30][cH:31]2)[cH:32][cH:33]1\"}",
"molecule": {
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"inchikey": "GLDQTOBNYKAKFJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1ccc(-c2ccc(CN3CCN(C)CC3)cc2)c(OCCCOC)c1"
},
"children": [
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20090203696A1;0495;748842\",\"rsmi\":\"O=S(=O)(O[c:17]1[c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[cH:9][c:8]([CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:27][cH:26]1)C(F)(F)F.OB(O)[c:18]1[cH:19][cH:20][c:21]([CH:22]=[O:23])[cH:24][cH:25]1>CCO.COCCOC.[Cs+].F>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[c:17](-[c:18]2[cH:19][cH:20][c:21]([CH:22]=[O:23])[cH:24][cH:25]2)[cH:26][cH:27]1\"}",
"molecule": {
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"smiles": "CCOC(=O)CCc1ccc(-c2ccc(C=O)cc2)c(OCCCOC)c1"
},
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"metadata": "{\"ID\":\"US20090203696A1;0494;748841\",\"rsmi\":\"O=S(=O)(N(c1ccccc1)[S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])C(F)(F)F.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[c:17]([OH:18])[cH:26][cH:27]1>CCN(CC)CC.ClCCl.Cl.N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[c:17]([O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]1\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US20090203696A1;0493;748840\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH:7][c:8]1[cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[c:17]([OH:18])[cH:19][cH:20]1>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[c:17]([OH:18])[cH:19][cH:20]1\"}",
"molecule": {
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"inchikey": "DXQJMMSLNALVPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1ccc(O)c(OCCCOC)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090203696A1;0492;748839\",\"rsmi\":\"O=[CH:7][c:8]1[cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[c:17]([OH:18])[cH:19][cH:20]1.c1ccc(P(c2ccccc2)(c2ccccc2)=[CH:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])cc1>C1CCOC1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH:7][c:8]1[cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[c:17]([OH:18])[cH:19][cH:20]1\"}",
"molecule": {
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{
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"metadata": "{\"ID\":\"US20090203696A1;0491;748838\",\"rsmi\":\"C[O:9][c:8]1[c:7]([O:6][CH2:5][CH2:4][CH2:3][O:2][CH3:1])[cH:15][c:12]([CH:13]=[O:14])[cH:11][cH:10]1>CCCS.CN(C)C=O.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][O:6][c:7]1[c:8]([OH:9])[cH:10][cH:11][c:12]([CH:13]=[O:14])[cH:15]1\"}",
"molecule": {
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{
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{
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}