Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)c1ccc(S(=O)(=O)Oc2ccc(C(=O)c3ccccc3Cl)cc2-c2ccccc2)cc1O
InChiKey
DFGHHZLYNBCDJW-UHFFFAOYSA-N
Route Signature
a44d488c623e0202a5d075c6242093c7a499ca6fc956435aafd603717dc65d83
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b24f2fb5273609d3512ab142",
"signature": "a44d488c623e0202a5d075c6242093c7a499ca6fc956435aafd603717dc65d83",
"contentHash": "57d27f86a3c05c6454af7097b9aa55e36dcacbad0156ad6f4cbf9b968885f761",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_3cf5327ae929620a5e003e26",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04834",
"moleculeId": "sa_c4b98fc2e04306a07aa46b1c",
"smiles": "O=C(O)c1ccc(S(=O)(=O)Oc2ccc(C(=O)c3ccccc3Cl)cc2-c2ccccc2)cc1O",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c4b98fc2e04306a07aa46b1c",
"inchikey": "DFGHHZLYNBCDJW-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(S(=O)(=O)Oc2ccc(C(=O)c3ccccc3Cl)cc2-c2ccccc2)cc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15538",
"routeId": "sa_b24f2fb5273609d3512ab142",
"moleculeId": "sa_c4b98fc2e04306a07aa46b1c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c4b98fc2e04306a07aa46b1c",
"inchikey": "DFGHHZLYNBCDJW-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(S(=O)(=O)Oc2ccc(C(=O)c3ccccc3Cl)cc2-c2ccccc2)cc1O"
},
"smiles": "O=C(O)c1ccc(S(=O)(=O)Oc2ccc(C(=O)c3ccccc3Cl)cc2-c2ccccc2)cc1O",
"reactionStepId": "sa_36226d1fc74612e10f7d2497",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06063815;;473285\",\"rsmi\":\"Cl[S:9]([c:8]1[cH:7][c:5]([OH:6])[c:4]([C:2](=[O:1])[OH:3])[cH:35][cH:34]1)(=[O:10])=[O:11].[OH:12][c:13]1[c:14](-[c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:21][c:22]([C:23](=[O:24])[c:25]2[c:26]([Cl:27])[cH:28][cH:29][cH:30][cH:31]2)[cH:32][cH:33]1>C1CCOC1>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][c:8]([S:9](=[O:10])(=[O:11])[O:12][c:13]2[c:14](-[c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21][c:22]([C:23](=[O:24])[c:25]3[c:26]([Cl:27])[cH:28][cH:29][cH:30][cH:31]3)[cH:32][cH:33]2)[cH:34][cH:35]1\"},\"mapped_reaction_smiles\":\"Cl[S:9]([c:8]1[cH:7][c:5]([OH:6])[c:4]([C:2](=[O:1])[OH:3])[cH:35][cH:34]1)(=[O:10])=[O:11].[OH:12][c:13]1[c:14](-[c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:21][c:22]([C:23](=[O:24])[c:25]2[c:26]([Cl:27])[cH:28][cH:29][cH:30][cH:31]2)[cH:32][cH:33]1>C1CCOC1>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][c:8]([S:9](=[O:10])(=[O:11])[O:12][c:13]2[c:14](-[c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21][c:22]([C:23](=[O:24])[c:25]3[c:26]([Cl:27])[cH:28][cH:29][cH:30][cH:31]3)[cH:32][cH:33]2)[cH:34][cH:35]1\"}",
"reactionStep": {
"id": "sa_36226d1fc74612e10f7d2497",
"reactionHash": "cb5e01047ba64626b70ed245cd3f09e84b595fd971a0d6172123467028554e9d"
},
"children": [
{
"id": "15539",
"routeId": "sa_b24f2fb5273609d3512ab142",
"moleculeId": "sa_b305be4be2d4d3e9710ceb7e",
"parentId": "15538",
"isLeaf": true,
"molecule": {
"id": "sa_b305be4be2d4d3e9710ceb7e",
"inchikey": "JVXZKJYMVWASCR-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(S(=O)(=O)Cl)cc1O"
},
"smiles": "O=C(O)c1ccc(S(=O)(=O)Cl)cc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15540",
"routeId": "sa_b24f2fb5273609d3512ab142",
"moleculeId": "sa_8b0540f43186f9f0cd89dc69",
"parentId": "15538",
"isLeaf": false,
"molecule": {
"id": "sa_8b0540f43186f9f0cd89dc69",
"inchikey": "ZKZHVEFMIOCGBR-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(O)c(-c2ccccc2)c1)c1ccccc1Cl"
},
"smiles": "O=C(c1ccc(O)c(-c2ccccc2)c1)c1ccccc1Cl",
"reactionStepId": "sa_efa77f07249609ee0cb33331",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06063815;;473284\",\"rsmi\":\"Cl[C:2](=[O:1])[c:16]1[c:17]([Cl:18])[cH:19][cH:20][cH:21][cH:22]1.[cH:3]1[cH:4][cH:5][c:6]([OH:7])[c:8](-[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15]1>ClCCl.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([OH:7])[c:8](-[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15]1)[c:16]1[c:17]([Cl:18])[cH:19][cH:20][cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Cl[C:2](=[O:1])[c:16]1[c:17]([Cl:18])[cH:19][cH:20][cH:21][cH:22]1.[cH:3]1[cH:4][cH:5][c:6]([OH:7])[c:8](-[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15]1>ClCCl.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([OH:7])[c:8](-[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15]1)[c:16]1[c:17]([Cl:18])[cH:19][cH:20][cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_efa77f07249609ee0cb33331",
"reactionHash": "cb75f8cbd58334d117905c1928d2f6d5be0aa79c857d928255ce15b6cc0c4507"
},
"children": [
{
"id": "15541",
"routeId": "sa_b24f2fb5273609d3512ab142",
"moleculeId": "sa_47ccce408374c6251125a9f8",
"parentId": "15540",
"isLeaf": true,
"molecule": {
"id": "sa_47ccce408374c6251125a9f8",
"inchikey": "LLEMOWNGBBNAJR-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1-c1ccccc1"
},
"smiles": "Oc1ccccc1-c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15542",
"routeId": "sa_b24f2fb5273609d3512ab142",
"moleculeId": "sa_e6f0216722c0c7f3af4cc9b5",
"parentId": "15540",
"isLeaf": true,
"molecule": {
"id": "sa_e6f0216722c0c7f3af4cc9b5",
"inchikey": "ONIKNECPXCLUHT-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccccc1Cl"
},
"smiles": "O=C(Cl)c1ccccc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}