Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CC(CCCC(=O)CCc1ccc2c(n1)NCCC2)c1cnc(C)nc1
InChiKey
GMFSJAFTNDGATK-UHFFFAOYSA-N
Route Content Hash
dde766b38b257322be14a6eab4bbc2dcd666432e8c212eda391b67a7fad2dddc
Route Signature
04b412f3146f73f8b47516f32b9a0a2843ff9303addc4df7c2e5b9ac14f7298a
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07u301425iddve4xb3fm",
"signature": "04b412f3146f73f8b47516f32b9a0a2843ff9303addc4df7c2e5b9ac14f7298a",
"contentHash": "dde766b38b257322be14a6eab4bbc2dcd666432e8c212eda391b67a7fad2dddc",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07u201415idduezy0pkb",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09957",
"moleculeId": "ap32jkozui6zvjpmjcqsg8a1",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ap32jkozui6zvjpmjcqsg8a1",
"inchikey": "GMFSJAFTNDGATK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(CCCC(=O)CCc1ccc2c(n1)NCCC2)c1cnc(C)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07u301435iddghdfxa1s",
"routeId": "cmisc07u301425iddve4xb3fm",
"moleculeId": "ap32jkozui6zvjpmjcqsg8a1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040038963A1;0462;134129\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]([CH2:8][CH:9]=[CH:10][C:11](=[O:12])[CH2:13][CH2:14][c:15]1[n:16][c:17]2[c:18]([cH:19][cH:20]1)[CH2:21][CH2:22][CH2:23][NH:24]2)[c:25]1[cH:26][n:27][c:28]([CH3:29])[n:30][cH:31]1>C.CCO.[H][H].[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]([CH2:8][CH2:9][CH2:10][C:11](=[O:12])[CH2:13][CH2:14][c:15]1[n:16][c:17]2[c:18]([cH:19][cH:20]1)[CH2:21][CH2:22][CH2:23][NH:24]2)[c:25]1[cH:26][n:27][c:28]([CH3:29])[n:30][cH:31]1\"}",
"molecule": {
"id": "ap32jkozui6zvjpmjcqsg8a1",
"inchikey": "GMFSJAFTNDGATK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(CCCC(=O)CCc1ccc2c(n1)NCCC2)c1cnc(C)nc1"
},
"children": [
{
"id": "cmisc07u301445idd77peu7nk",
"routeId": "cmisc07u301425iddve4xb3fm",
"moleculeId": "xfr4ekmqz6klxaoji6f4l9ie",
"parentId": "cmisc07u301435iddghdfxa1s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040038963A1;0458;134128\",\"rsmi\":\"COP(=O)(OC)[CH2:10][C:11](=[O:12])[CH2:13][CH2:14][c:15]1[n:16][c:17]2[c:18]([cH:19][cH:20]1)[CH2:21][CH2:22][CH2:23][NH:24]2.O=[CH:9][CH2:8][CH:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:25]1[cH:26][n:27][c:28]([CH3:29])[n:30][cH:31]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]([CH2:8][CH:9]=[CH:10][C:11](=[O:12])[CH2:13][CH2:14][c:15]1[n:16][c:17]2[c:18]([cH:19][cH:20]1)[CH2:21][CH2:22][CH2:23][NH:24]2)[c:25]1[cH:26][n:27][c:28]([CH3:29])[n:30][cH:31]1\"}",
"molecule": {
"id": "xfr4ekmqz6klxaoji6f4l9ie",
"inchikey": "WOQIBPOONJBXHP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(CC=CC(=O)CCc1ccc2c(n1)NCCC2)c1cnc(C)nc1"
},
"children": [
{
"id": "cmisc07u401455iddi0jny573",
"routeId": "cmisc07u301425iddve4xb3fm",
"moleculeId": "bpff167cget7l35un2uhek84",
"parentId": "cmisc07u301445idd77peu7nk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040038963A1;0442;134124\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]([CH2:8][CH2:9][OH:10])[c:11]1[cH:12][n:13][c:14]([CH3:15])[n:16][cH:17]1>CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]([CH2:8][CH:9]=[O:10])[c:11]1[cH:12][n:13][c:14]([CH3:15])[n:16][cH:17]1\"}",
"molecule": {
"id": "bpff167cget7l35un2uhek84",
"inchikey": "OETOOQXZYYCZLF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(CC=O)c1cnc(C)nc1"
},
"children": [
{
"id": "cmisc07u401475iddvavnacgq",
"routeId": "cmisc07u301425iddve4xb3fm",
"moleculeId": "t0shlbtkn1evbj5k6104eftl",
"parentId": "cmisc07u401455iddi0jny573",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "IGNJZVTWQGTKPL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(CCO)c1cnc(C)nc1"
},
"children": []
}
]
},
{
"id": "cmisc07u401465iddt61q4dni",
"routeId": "cmisc07u301425iddve4xb3fm",
"moleculeId": "ecgpcfm909k767s8pt43yjf8",
"parentId": "cmisc07u301445idd77peu7nk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040038963A1;0454;134127\",\"rsmi\":\"CCO[C:6](=[O:7])[CH2:8][CH2:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15]1)[CH2:16][CH2:17][CH2:18][NH:19]2.[CH3:1][O:2][P:3](=[O:4])([CH3:5])[O:20][CH3:21]>C1CCOC1.[Li]CCCC>[CH3:1][O:2][P:3](=[O:4])([CH2:5][C:6](=[O:7])[CH2:8][CH2:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15]1)[CH2:16][CH2:17][CH2:18][NH:19]2)[O:20][CH3:21]\"}",
"molecule": {
"id": "ecgpcfm909k767s8pt43yjf8",
"inchikey": "MXVKGTCMIWSVOC-UHFFFAOYSA-N",
"smiles": "COP(=O)(CC(=O)CCc1ccc2c(n1)NCCC2)OC"
},
"children": [
{
"id": "cmisc07u401485idd4bb4hk8y",
"routeId": "cmisc07u301425iddve4xb3fm",
"moleculeId": "ppusyz8ewmbsbdba9dj3iyb0",
"parentId": "cmisc07u401465iddt61q4dni",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ppusyz8ewmbsbdba9dj3iyb0",
"inchikey": "IFVFWRBRBWRJFJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1ccc2c(n1)NCCC2"
},
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},
{
"id": "cmisc07u401495idd68ya2ocg",
"routeId": "cmisc07u301425iddve4xb3fm",
"moleculeId": "vnmdmw7z46p7r26ro1k9m7bp",
"parentId": "cmisc07u401465iddt61q4dni",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "VONWDASPFIQPDY-UHFFFAOYSA-N",
"smiles": "COP(C)(=O)OC"
},
"children": []
}
]
}
]
}
]
}
}