Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(c2cc3c(cc2Cl)nc(Nc2cc(CNC(=O)C4(C(F)(F)F)CC4)ccc2Cl)n3C)CC1
InChiKey
ODCYEOJZDDQNCY-UHFFFAOYSA-N
Route Content Hash
e8aa0589aa8402bb14c6b5405e6e5fc52c53511b7aba5088f3c6f10e632d43b4
Route Signature
4163f04be14d7dd0544e3b4cec8eec817ccac8482ab01c1ff45640c03ee47d43
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a9j01d77qddo2mv3iiu",
"signature": "4163f04be14d7dd0544e3b4cec8eec817ccac8482ab01c1ff45640c03ee47d43",
"contentHash": "e8aa0589aa8402bb14c6b5405e6e5fc52c53511b7aba5088f3c6f10e632d43b4",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a9j01d67qddz3zhcrho",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03361",
"moleculeId": "g2nlfo0glg5w0tf6f5oprmvi",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "g2nlfo0glg5w0tf6f5oprmvi",
"inchikey": "ODCYEOJZDDQNCY-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2cc3c(cc2Cl)nc(Nc2cc(CNC(=O)C4(C(F)(F)F)CC4)ccc2Cl)n3C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a9j01d87qddceswi6yh",
"routeId": "cmisc0a9j01d77qddo2mv3iiu",
"moleculeId": "g2nlfo0glg5w0tf6f5oprmvi",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08466186B2;0502;1332868\",\"rsmi\":\"S=[C:14]=[N:15][c:16]1[c:17]([Cl:18])[cH:19][cH:20][c:21]([CH2:22][NH:23][C:24](=[O:25])[C:26]2([C:27]([F:28])([F:29])[F:30])[CH2:31][CH2:32]2)[cH:33]1.[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[cH:7][c:8]([NH:34][CH3:35])[c:9]([NH2:13])[cH:10][c:11]2[Cl:12])[CH2:36][CH2:37]1>CC#N.ClCCCl>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[cH:7][c:8]3[c:9]([cH:10][c:11]2[Cl:12])[n:13][c:14]([NH:15][c:16]2[c:17]([Cl:18])[cH:19][cH:20][c:21]([CH2:22][NH:23][C:24](=[O:25])[C:26]4([C:27]([F:28])([F:29])[F:30])[CH2:31][CH2:32]4)[cH:33]2)[n:34]3[CH3:35])[CH2:36][CH2:37]1\"}",
"molecule": {
"id": "g2nlfo0glg5w0tf6f5oprmvi",
"inchikey": "ODCYEOJZDDQNCY-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2cc3c(cc2Cl)nc(Nc2cc(CNC(=O)C4(C(F)(F)F)CC4)ccc2Cl)n3C)CC1"
},
"children": [
{
"id": "cmisc0a9k01d97qddd1l9jyu6",
"routeId": "cmisc0a9j01d77qddo2mv3iiu",
"moleculeId": "bq8kmqzbv8t7kbr0iw8xh27e",
"parentId": "cmisc0a9j01d87qddceswi6yh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08466186B2;0500;1332867\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([NH:2][CH3:1])[cH:17][c:9]([N:10]2[CH2:11][CH2:12][N:13]([CH3:14])[CH2:15][CH2:16]2)[c:7]([Cl:8])[cH:6]1>C1CCOC1.CO.[Pt]>[CH3:1][NH:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([Cl:8])[c:9]([N:10]2[CH2:11][CH2:12][N:13]([CH3:14])[CH2:15][CH2:16]2)[cH:17]1\"}",
"molecule": {
"id": "bq8kmqzbv8t7kbr0iw8xh27e",
"inchikey": "FNFHCDKDYMJKSR-UHFFFAOYSA-N",
"smiles": "CNc1cc(N2CCN(C)CC2)c(Cl)cc1N"
},
"children": [
{
"id": "cmisc0a9k01db7qddfcm6668h",
"routeId": "cmisc0a9j01d77qddo2mv3iiu",
"moleculeId": "mqpedzwcoxhvjiq8nbduuklo",
"parentId": "cmisc0a9k01d97qddd1l9jyu6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08466186B2;0498;1332866\",\"rsmi\":\"Cl[c:11]1[c:9]([Cl:10])[cH:8][c:4]([N+:5](=[O:6])[O-:7])[c:3]([NH:2][CH3:1])[cH:19]1.[NH:12]1[CH2:13][CH2:14][N:15]([CH3:16])[CH2:17][CH2:18]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][NH:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][c:9]([Cl:10])[c:11]([N:12]2[CH2:13][CH2:14][N:15]([CH3:16])[CH2:17][CH2:18]2)[cH:19]1\"}",
"molecule": {
"id": "mqpedzwcoxhvjiq8nbduuklo",
"inchikey": "IXYBTWTVYKYFHL-UHFFFAOYSA-N",
"smiles": "CNc1cc(N2CCN(C)CC2)c(Cl)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0a9k01dc7qddoic6e1g8",
"routeId": "cmisc0a9j01d77qddo2mv3iiu",
"moleculeId": "y51uux2mzdis194now2yv0ok",
"parentId": "cmisc0a9k01db7qddfcm6668h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y51uux2mzdis194now2yv0ok",
"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"children": []
},
{
"id": "cmisc0a9k01dd7qddp1q3rnw8",
"routeId": "cmisc0a9j01d77qddo2mv3iiu",
"moleculeId": "tyzyv1mwv0xrfzonf97mwgks",
"parentId": "cmisc0a9k01db7qddfcm6668h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08466186B2;0382;1332821\",\"rsmi\":\"F[c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][c:9]([Cl:10])[c:11]([Cl:12])[cH:13]1.[CH3:1][NH2:2]>CN(C)C=O>[CH3:1][NH:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][c:9]([Cl:10])[c:11]([Cl:12])[cH:13]1\"}",
"molecule": {
"id": "tyzyv1mwv0xrfzonf97mwgks",
"inchikey": "KVAANWDMOIROOR-UHFFFAOYSA-N",
"smiles": "CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0a9k01de7qddeke72xrd",
"routeId": "cmisc0a9j01d77qddo2mv3iiu",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc0a9k01dd7qddp1q3rnw8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisc0a9k01df7qddvkjhya30",
"routeId": "cmisc0a9j01d77qddo2mv3iiu",
"moleculeId": "r6a38c7jorenro3suuy6yq86",
"parentId": "cmisc0a9k01dd7qddp1q3rnw8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r6a38c7jorenro3suuy6yq86",
"inchikey": "FXOCDIKCKFOUDE-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(Cl)c(Cl)cc1F"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0a9k01da7qddn6hi8xv0",
"routeId": "cmisc0a9j01d77qddo2mv3iiu",
"moleculeId": "lnkoo3ux1riwbn8q9ox6xckz",
"parentId": "cmisc0a9j01d87qddceswi6yh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lnkoo3ux1riwbn8q9ox6xckz",
"inchikey": "KHIUCLBVHWBRDZ-UHFFFAOYSA-N",
"smiles": "O=C(NCc1ccc(Cl)c(N=C=S)c1)C1(C(F)(F)F)CC1"
},
"children": []
}
]
}
}