Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-c2nn(C)c3ncc(NC(C)=O)cc23)cc1F
InChiKey
OISQWFZYANUJBZ-UHFFFAOYSA-N
Route Content Hash
ad6ef75b5837c043bd7c50cb9959dea895f843c0b8bc59a5407699c03a978ce2
Route Signature
3e8efd1c4dfc5b8b8e601bed099936dc403fdcfa2aba4a9e019d0b51098a2008
Synthesis route with 4 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc0acc01nv7qddc6pc1ox5",
"signature": "3e8efd1c4dfc5b8b8e601bed099936dc403fdcfa2aba4a9e019d0b51098a2008",
"contentHash": "ad6ef75b5837c043bd7c50cb9959dea895f843c0b8bc59a5407699c03a978ce2",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0acb01nu7qddeq71qz6o",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03592",
"moleculeId": "zdxwzqsbrtahvjyvhjt5bpdg",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zdxwzqsbrtahvjyvhjt5bpdg",
"inchikey": "OISQWFZYANUJBZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2nn(C)c3ncc(NC(C)=O)cc23)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0acd01nw7qdd6a3cv2oi",
"routeId": "cmisc0acc01nv7qddc6pc1ox5",
"moleculeId": "zdxwzqsbrtahvjyvhjt5bpdg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100210644A1;0084;929630\",\"rsmi\":\"I[c:8]1[n:9][n:10]([CH3:11])[c:12]2[n:13][cH:14][c:15]([NH:16][C:17]([CH3:18])=[O:19])[cH:20][c:21]12.OB(O)[c:7]1[cH:6][c:4]([F:5])[c:3]([O:2][CH3:1])[cH:23][cH:22]1>CC(=O)O.CC(=O)O.Cc1ccccc1.O.O=P(O)(O)O.[K+].[K+].[K+].[Pd+2].c1ccc(-c2ccccc2P(C2CCCCC2)C2CCCCC2)cc1>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[n:9][n:10]([CH3:11])[c:12]3[n:13][cH:14][c:15]([NH:16][C:17]([CH3:18])=[O:19])[cH:20][c:21]23)[cH:22][cH:23]1\"}",
"molecule": {
"id": "zdxwzqsbrtahvjyvhjt5bpdg",
"inchikey": "OISQWFZYANUJBZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2nn(C)c3ncc(NC(C)=O)cc23)cc1F"
},
"children": [
{
"id": "cmisc0ace01nx7qddtermg1mk",
"routeId": "cmisc0acc01nv7qddc6pc1ox5",
"moleculeId": "c2oaz3h978g1o6oimzah31u3",
"parentId": "cmisc0acd01nw7qdd6a3cv2oi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100210644A1;0082;929628\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[cH:6][n:7][c:8]2[c:9]([cH:10]1)[c:11]([I:12])[n:13][n:14]2[CH3:15]>ClCCl.c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][n:7][c:8]2[c:9]([cH:10]1)[c:11]([I:12])[n:13][n:14]2[CH3:15]\"}",
"molecule": {
"id": "c2oaz3h978g1o6oimzah31u3",
"inchikey": "VHHWKOCQADOBGV-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cnc2c(c1)c(I)nn2C"
},
"children": [
{
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"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc0ace01nx7qddtermg1mk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc0ace01o07qdd42fz67o5",
"routeId": "cmisc0acc01nv7qddc6pc1ox5",
"moleculeId": "pu79bbrmp6qpaje465coaq63",
"parentId": "cmisc0ace01nx7qddtermg1mk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100210644A1;0081;929627\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[cH:7][c:6]2[c:4]([I:5])[n:3][n:2]([CH3:1])[c:12]2[n:11][cH:10]1>C1CCOC1.CC(C)OC(C)C.CCN(CC)CC.CN(C)C=O.[O-2].[O-2].[O-2].[O-2].[O-2].[V+5].[V+5].c1ccsc1>[CH3:1][n:2]1[n:3][c:4]([I:5])[c:6]2[cH:7][c:8]([NH2:9])[cH:10][n:11][c:12]12\"}",
"molecule": {
"id": "pu79bbrmp6qpaje465coaq63",
"inchikey": "VFHDTXLRRMAKIV-UHFFFAOYSA-N",
"smiles": "Cn1nc(I)c2cc(N)cnc21"
},
"children": [
{
"id": "cmisc0ace01o17qddfi5d9vtu",
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"parentId": "cmisc0ace01o07qdd42fz67o5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100210644A1;0080;929626\",\"rsmi\":\"N[c:4]1[n:3][n:2]([CH3:1])[c:14]2[c:6]1[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][n:13]2.[IH:5]>CC(C)=O.CC(C)CCON=O.CO.ICI.O.N.O>[CH3:1][n:2]1[n:3][c:4]([I:5])[c:6]2[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][n:13][c:14]12\"}",
"molecule": {
"id": "tflkrlrkkqwqg0vzsh3a1uea",
"inchikey": "UHBJXACWEBEKFR-UHFFFAOYSA-N",
"smiles": "Cn1nc(I)c2cc([N+](=O)[O-])cnc21"
},
"children": [
{
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"moleculeId": "d72c7k2vytsrbzf22fz1j91o",
"parentId": "cmisc0ace01o17qddfi5d9vtu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d72c7k2vytsrbzf22fz1j91o",
"inchikey": "URUUDWBVAIURIW-UHFFFAOYSA-N",
"smiles": "Cn1nc(N)c2cc([N+](=O)[O-])cnc21"
},
"children": []
},
{
"id": "cmisc0ace01o37qddj1d3b681",
"routeId": "cmisc0acc01nv7qddc6pc1ox5",
"moleculeId": "s107gvlc4pzztfirosic0o7c",
"parentId": "cmisc0ace01o17qddfi5d9vtu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s107gvlc4pzztfirosic0o7c",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0ace01ny7qddq99r1fg5",
"routeId": "cmisc0acc01nv7qddc6pc1ox5",
"moleculeId": "hyn1mp9jyhtv3ydu2s5w2jfg",
"parentId": "cmisc0acd01nw7qdd6a3cv2oi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hyn1mp9jyhtv3ydu2s5w2jfg",
"inchikey": "IILGLPAJXQMKGQ-UHFFFAOYSA-N",
"smiles": "COc1ccc(B(O)O)cc1F"
},
"children": []
}
]
}
}