Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CSC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChiKey
JVDQATZXHCMHCP-UHFFFAOYSA-N
Route Content Hash
6bcf4786758cdd75fceb63e7fa0ad3e50ffba00ea3e74aa49ce51f35fd36c810
Route Signature
62b3a726da41eea57a2a29155efd090286b6084547bce8dcfcd29ef46ab71e18
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0anc02tn7qdd5vr4u4mk",
"signature": "62b3a726da41eea57a2a29155efd090286b6084547bce8dcfcd29ef46ab71e18",
"contentHash": "6bcf4786758cdd75fceb63e7fa0ad3e50ffba00ea3e74aa49ce51f35fd36c810",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0anc02tm7qddamgubv0q",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05355",
"moleculeId": "trptc1tlhnmtwurvsr73dxo0",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "trptc1tlhnmtwurvsr73dxo0",
"inchikey": "JVDQATZXHCMHCP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CSC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0and02to7qdd3fd4cy0d",
"routeId": "cmisc0anc02tn7qdd5vr4u4mk",
"moleculeId": "trptc1tlhnmtwurvsr73dxo0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05153214;;258991\",\"rsmi\":\"Cl[S:14](=[O:15])(=[O:16])[c:17]1[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][S:7][CH:8]([CH2:9][CH2:10][CH2:11][CH2:12][NH2:13])[CH2:24][CH2:25][CH2:26][c:27]1[cH:28][cH:29][cH:30][n:31][cH:32]1>CCN(CC)CC.CCOCC.CN(C)c1ccncc1.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][S:7][CH:8]([CH2:9][CH2:10][CH2:11][CH2:12][NH:13][S:14](=[O:15])(=[O:16])[c:17]1[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]1)[CH2:24][CH2:25][CH2:26][c:27]1[cH:28][cH:29][cH:30][n:31][cH:32]1\"}",
"molecule": {
"id": "trptc1tlhnmtwurvsr73dxo0",
"inchikey": "JVDQATZXHCMHCP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CSC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1"
},
"children": [
{
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"routeId": "cmisc0anc02tn7qdd5vr4u4mk",
"moleculeId": "omfy3o2gnpbt2wb1t6arpkuv",
"parentId": "cmisc0and02to7qdd3fd4cy0d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05153214;;259001\",\"rsmi\":\"[N-]=[N+]=[N:13][CH2:12][CH2:11][CH2:10][CH2:9][CH:8]([S:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:14][CH2:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][n:21][cH:22]1>C1CCOC1.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][S:7][CH:8]([CH2:9][CH2:10][CH2:11][CH2:12][NH2:13])[CH2:14][CH2:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][n:21][cH:22]1\"}",
"molecule": {
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"inchikey": "GDFNOHZKSMOCJW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CSC(CCCCN)CCCc1cccnc1"
},
"children": [
{
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"moleculeId": "mu02twjeoe6lftlczxecj19f",
"parentId": "cmisc0and02tp7qddspk1ltia",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05153214;;259000\",\"rsmi\":\"CS(=O)(=O)O[CH2:12][CH2:11][CH2:10][CH2:9][CH:8]([S:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:16][CH2:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][n:23][cH:24]1.[N-:13]=[N+:14]=[N-:15]>CN(C)C=O.O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][S:7][CH:8]([CH2:9][CH2:10][CH2:11][CH2:12][N:13]=[N+:14]=[N-:15])[CH2:16][CH2:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][n:23][cH:24]1\"}",
"molecule": {
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"inchikey": "PFWJPNZODBTYFU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CSC(CCCCN=[N+]=[N-])CCCc1cccnc1"
},
"children": [
{
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"parentId": "cmisc0and02tr7qddz1hki567",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05153214;;258999\",\"rsmi\":\"Cl[S:14]([CH3:15])(=[O:16])=[O:17].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][S:7][CH:8]([CH2:9][CH2:10][CH2:11][CH2:12][OH:13])[CH2:18][CH2:19][CH2:20][c:21]1[cH:22][cH:23][cH:24][n:25][cH:26]1>CCN(CC)CC.CCOCC.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][S:7][CH:8]([CH2:9][CH2:10][CH2:11][CH2:12][O:13][S:14]([CH3:15])(=[O:16])=[O:17])[CH2:18][CH2:19][CH2:20][c:21]1[cH:22][cH:23][cH:24][n:25][cH:26]1\"}",
"molecule": {
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"inchikey": "VFIRLABFOZDWMN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CSC(CCCCOS(C)(=O)=O)CCCc1cccnc1"
},
"children": [
{
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"moleculeId": "cruzd34p024q3fzmjp0u7hic",
"parentId": "cmisc0ane02ts7qdd11jqkxxl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05153214;;258998\",\"rsmi\":\"C1CCC([O:13][CH2:12][CH2:11][CH2:10][CH2:9][CH:8]([S:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:14][CH2:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][n:21][cH:22]2)OC1>C1CCOC1.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][S:7][CH:8]([CH2:9][CH2:10][CH2:11][CH2:12][OH:13])[CH2:14][CH2:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][n:21][cH:22]1\"}",
"molecule": {
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"inchikey": "ZJMVLLPNZWTNLW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CSC(CCCCO)CCCc1cccnc1"
},
"children": [
{
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"moleculeId": "glhyxgyujjshufddfnvgp39v",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CVEMNIIJYGYYSP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CSC(CCCCOC1CCCCO1)CCCc1cccnc1"
},
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}
]
},
{
"id": "cmisc0ane02tv7qddxzxldwuj",
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"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
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"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisc0and02tr7qddz1hki567",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0and02tq7qddqowgt2uo",
"routeId": "cmisc0anc02tn7qdd5vr4u4mk",
"moleculeId": "p43alnjuug0l7cusqngdqt6a",
"parentId": "cmisc0and02to7qdd3fd4cy0d",
"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
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"inchikey": "ZLYBFBAHAQEEQQ-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(Cl)cc1"
},
"children": []
}
]
}
}