Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(OCC1COCCN1)N1CCN(c2ccc(F)cc2)CC1
InChiKey
KLPAHFQIJHFKLX-UHFFFAOYSA-N
Route Content Hash
2907baa659d04c4ff6489e644ee07c2116a2d0316480294297e67e3c8de49936
Route Signature
8703618674afe1c73837acc6df213bd7bff4c74a71575cd3a7790f0108f768fb
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": "cmisbzwue00mmzfdd4wdkiwia",
"signature": "8703618674afe1c73837acc6df213bd7bff4c74a71575cd3a7790f0108f768fb",
"contentHash": "2907baa659d04c4ff6489e644ee07c2116a2d0316480294297e67e3c8de49936",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0ft800pjboddhsn1mjr4",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-07183",
"moleculeId": "cb68v6si7eccp41fjhvsl8fm",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "cb68v6si7eccp41fjhvsl8fm",
"inchikey": "KLPAHFQIJHFKLX-UHFFFAOYSA-N",
"smiles": "O=C(OCC1COCCN1)N1CCN(c2ccc(F)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwue00mnzfddi7dn2hdi",
"routeId": "cmisbzwue00mmzfdd4wdkiwia",
"moleculeId": "cb68v6si7eccp41fjhvsl8fm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110059969A1;0306;1024358\",\"rsmi\":\"CC(C)(C)OC(=O)[N:10]1[CH:5]([CH2:4][O:3][C:2](=[O:1])[N:11]2[CH2:12][CH2:13][N:14]([c:15]3[cH:16][cH:17][c:18]([F:19])[cH:20][cH:21]3)[CH2:22][CH2:23]2)[CH2:6][O:7][CH2:8][CH2:9]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]([O:3][CH2:4][CH:5]1[CH2:6][O:7][CH2:8][CH2:9][NH:10]1)[N:11]1[CH2:12][CH2:13][N:14]([c:15]2[cH:16][cH:17][c:18]([F:19])[cH:20][cH:21]2)[CH2:22][CH2:23]1\"}",
"molecule": {
"id": "cb68v6si7eccp41fjhvsl8fm",
"inchikey": "KLPAHFQIJHFKLX-UHFFFAOYSA-N",
"smiles": "O=C(OCC1COCCN1)N1CCN(c2ccc(F)cc2)CC1"
},
"children": [
{
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"parentId": "cmisbzwue00mnzfddi7dn2hdi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110059969A1;0305;1024357\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:16](=[O:17])[N:18]2[CH2:19][CH2:20][N:21]([c:22]3[cH:23][cH:24][c:25]([F:26])[cH:27][cH:28]3)[CH2:29][CH2:30]2)cc1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][O:11][CH2:12][CH:13]1[CH2:14][OH:15]>C1CCOC1.O=C(O)O.[HH].[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][O:11][CH2:12][CH:13]1[CH2:14][O:15][C:16](=[O:17])[N:18]1[CH2:19][CH2:20][N:21]([c:22]2[cH:23][cH:24][c:25]([F:26])[cH:27][cH:28]2)[CH2:29][CH2:30]1\"}",
"molecule": {
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"inchikey": "LJTBKYQRDAFBFA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCOCC1COC(=O)N1CCN(c2ccc(F)cc2)CC1"
},
"children": [
{
"id": "cmisbzwue00mpzfdd0d05440g",
"routeId": "cmisbzwue00mmzfdd4wdkiwia",
"moleculeId": "xk52fjl29t5hqkmtfo0auhcz",
"parentId": "cmisbzwue00mozfddizeghi26",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110059969A1;0204;1024326\",\"rsmi\":\"O=[C:14]([CH:13]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10][O:11][CH2:12]1)[OH:15]>B.C1CCOC1.O.O=C(O)O.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][O:11][CH2:12][CH:13]1[CH2:14][OH:15]\"}",
"molecule": {
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"inchikey": "AIQSXVGBMCJQAG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCOCC1CO"
},
"children": [
{
"id": "cmisbzwuf00mrzfdd37kcilfa",
"routeId": "cmisbzwue00mmzfdd4wdkiwia",
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"parentId": "cmisbzwue00mpzfdd0d05440g",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCOCC1C(=O)O"
},
"children": []
}
]
},
{
"id": "cmisbzwuf00mqzfddjgw8fmff",
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"moleculeId": "hriqc0yyzaskfkduh5hpdg85",
"parentId": "cmisbzwue00mozfddizeghi26",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110059969A1;0202;1024325\",\"rsmi\":\"Cl[C:2](=[O:1])[O:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1.[NH:13]1[CH2:14][CH2:15][N:16]([c:17]2[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]2)[CH2:24][CH2:25]1>C1CCOC1.CCN(CC)CC>[O:1]=[C:2]([O:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][N:16]([c:17]2[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "hriqc0yyzaskfkduh5hpdg85",
"inchikey": "YYTKBRZTEVEWTK-UHFFFAOYSA-N",
"smiles": "O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2)CC1"
},
"children": [
{
"id": "cmisbzwuf00mszfdd3ndhxt1f",
"routeId": "cmisbzwue00mmzfdd4wdkiwia",
"moleculeId": "v9tdcsr7wnr4v8eowwijr12z",
"parentId": "cmisbzwuf00mqzfddjgw8fmff",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v9tdcsr7wnr4v8eowwijr12z",
"inchikey": "AVJKDKWRVSSJPK-UHFFFAOYSA-N",
"smiles": "Fc1ccc(N2CCNCC2)cc1"
},
"children": []
},
{
"id": "cmisbzwuf00mtzfddg2f969hw",
"routeId": "cmisbzwue00mmzfdd4wdkiwia",
"moleculeId": "sh2my0ruvn2m5gc9llggwto3",
"parentId": "cmisbzwuf00mqzfddjgw8fmff",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sh2my0ruvn2m5gc9llggwto3",
"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"children": []
}
]
}
]
}
]
}
}