Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChiKey
UZCQCEODMVDIJR-UHFFFAOYSA-N
Route Content Hash
98b2c48e689bbe7eb7ac8f3acc0fec54d98c68b8997de4e8bee049263f7e089e
Route Signature
bfc1ec34a27c25e31d1fb7c10edf6e2bd822ff53be74d015a5aad77b08646037
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cqt007ia8ddyazrvadl",
"signature": "b8386b8e48c5054abbc712319155239d723047bf51a815e9c26794388b9cd5d3",
"contentHash": "46234302cc2b34a44faa1f8ed1d957c3a7d9f396ddd739f883f1f41a9cf378d5",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cqt007fa8ddphexmixg",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02710",
"moleculeId": "tzz74okc76tguxg0ewnymbzr",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tzz74okc76tguxg0ewnymbzr",
"inchikey": "UZCQCEODMVDIJR-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cqu007ja8ddla4xuziv",
"routeId": "cmisc0cqt007ia8ddyazrvadl",
"moleculeId": "tzz74okc76tguxg0ewnymbzr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160257642A1;0337;1929611\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([CH2:11][NH:12][C:13](=[O:14])[O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1.[NH2:1][c:2]1[c:3]([NH2:4])[cH:25][cH:26][cH:27][cH:28]1>CC(C)COC(=O)Cl.CN(C)C=O.CN1CCOCC1.Cc1ccccc1.ClCCl>[NH2:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][cH:9][c:10]([CH2:11][NH:12][C:13](=[O:14])[O:15][CH2:16][c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[cH:25][cH:26][cH:27][cH:28]1\"}",
"molecule": {
"id": "tzz74okc76tguxg0ewnymbzr",
"inchikey": "UZCQCEODMVDIJR-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1"
},
"children": [
{
"id": "cmisc0cqu007ka8ddmldjrmzl",
"routeId": "cmisc0cqt007ia8ddyazrvadl",
"moleculeId": "qn0sfhj5few2q6p4nvgl7ky6",
"parentId": "cmisc0cqu007ja8ddla4xuziv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qn0sfhj5few2q6p4nvgl7ky6",
"inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1N"
},
"children": []
},
{
"id": "cmisc0cqu007la8ddd9hv8f7o",
"routeId": "cmisc0cqt007ia8ddyazrvadl",
"moleculeId": "ju1paun6jar584rwzzoodho4",
"parentId": "cmisc0cqu007ja8ddla4xuziv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ju1paun6jar584rwzzoodho4",
"inchikey": "QWHYEFZPTSTTSR-UHFFFAOYSA-N",
"smiles": "O=C(NCc1ccc(C(=O)O)cc1)OCc1ccccc1"
},
"children": []
}
]
}
}