Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc3ncsc3c2)c1
InChiKey
JNFTTWOIIUYWFL-UHFFFAOYSA-N
Route Content Hash
e94d267b732cfbe83ac83bb6be4a055a114975e7108e752a1fbf7d9ecd695aa6
Route Signature
4854def4764878d7e8b4e398ba14a3635f17182b47b2073a6bc9740eb724cb62
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dae02j4a8dd0ce6cab3",
"signature": "0bd90130ef204ca9a243d41dcfb1be7b0943ed4c74ce0a2b4888dd4003da3106",
"contentHash": "b8767defd59378cb8d07e7882d511e00bf2953511a70a9321b6049af9c1887fc",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0dac02iua8ddasfqlttk",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03243",
"moleculeId": "qt1shossjphjvvjrrgdrkfcl",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qt1shossjphjvvjrrgdrkfcl",
"inchikey": "JNFTTWOIIUYWFL-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc3ncsc3c2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0dae02j5a8ddwvhq35bt",
"routeId": "cmisc0dae02j4a8dd0ce6cab3",
"moleculeId": "qt1shossjphjvvjrrgdrkfcl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080139639A1;0785;581047\",\"rsmi\":\"Cl[S:6](=[O:7])(=[O:8])[c:9]1[cH:10][c:11]2[c:12]([cH:13][cH:14]1)[n:15][cH:16][s:17]2.[O:1]=[CH:2][c:3]1[cH:4][nH:5][c:18](-[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25]1>C1COCCOCCOCCOCCO1.[HH].[Na+]>[O:1]=[CH:2][c:3]1[cH:4][n:5]([S:6](=[O:7])(=[O:8])[c:9]2[cH:10][c:11]3[c:12]([cH:13][cH:14]2)[n:15][cH:16][s:17]3)[c:18](-[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25]1\"}",
"molecule": {
"id": "qt1shossjphjvvjrrgdrkfcl",
"inchikey": "JNFTTWOIIUYWFL-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc3ncsc3c2)c1"
},
"children": [
{
"id": "cmisc0dae02j6a8ddr1o385wj",
"routeId": "cmisc0dae02j4a8dd0ce6cab3",
"moleculeId": "dqc5v17vvtgweb5p2p6ukovy",
"parentId": "cmisc0dae02j5a8ddwvhq35bt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqc5v17vvtgweb5p2p6ukovy",
"inchikey": "CXRIBBUJKKGAGS-UHFFFAOYSA-N",
"smiles": "O=Cc1c[nH]c(-c2ccccc2)c1"
},
"children": []
},
{
"id": "cmisc0dae02j7a8ddnu8fxp9q",
"routeId": "cmisc0dae02j4a8dd0ce6cab3",
"moleculeId": "v3rb4dcchxsbfgo9xfdbg0e1",
"parentId": "cmisc0dae02j5a8ddwvhq35bt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v3rb4dcchxsbfgo9xfdbg0e1",
"inchikey": "XQOLJTWXFUSVOR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc2ncsc2c1"
},
"children": []
}
]
}
}