Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C(C(=O)OC)c1nc(OC)nc(OC)c1SC
InChiKey
BONXBBRIQDYFKD-UHFFFAOYSA-N
Route Signature
78f20564aca316857cb10fb4996888f7a0b0fa1d1d1025f095889f09754446e6
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d55a726b45c4569de5840ad2",
"signature": "78f20564aca316857cb10fb4996888f7a0b0fa1d1d1025f095889f09754446e6",
"contentHash": "86730fbb4bf817b59de87b0538ea0ce10be4baf32ef2c778eaf36e4972e553b9",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_c1bbeef6cfce29f89cc0fdf7",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09875",
"moleculeId": "sa_43b45228216c16672b1cca5d",
"smiles": "COC(=O)C(C(=O)OC)c1nc(OC)nc(OC)c1SC",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_43b45228216c16672b1cca5d",
"inchikey": "BONXBBRIQDYFKD-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C(=O)OC)c1nc(OC)nc(OC)c1SC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16720",
"routeId": "sa_d55a726b45c4569de5840ad2",
"moleculeId": "sa_43b45228216c16672b1cca5d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_43b45228216c16672b1cca5d",
"inchikey": "BONXBBRIQDYFKD-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C(=O)OC)c1nc(OC)nc(OC)c1SC"
},
"smiles": "COC(=O)C(C(=O)OC)c1nc(OC)nc(OC)c1SC",
"reactionStepId": "sa_dadeb7a2da7263797481ec98",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140178360A1;1316;1541681\",\"rsmi\":\"Cl[c:10]1[n:11][c:12]([O:13][CH3:14])[n:15][c:16]([O:17][CH3:18])[c:19]1[S:20][CH3:21].[CH3:1][O:2][C:3](=[O:4])[CH2:5][C:6](=[O:7])[O:8][CH3:9]>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([C:6](=[O:7])[O:8][CH3:9])[c:10]1[n:11][c:12]([O:13][CH3:14])[n:15][c:16]([O:17][CH3:18])[c:19]1[S:20][CH3:21]\"},\"mapped_reaction_smiles\":\"Cl[c:10]1[n:11][c:12]([O:13][CH3:14])[n:15][c:16]([O:17][CH3:18])[c:19]1[S:20][CH3:21].[CH3:1][O:2][C:3](=[O:4])[CH2:5][C:6](=[O:7])[O:8][CH3:9]>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([C:6](=[O:7])[O:8][CH3:9])[c:10]1[n:11][c:12]([O:13][CH3:14])[n:15][c:16]([O:17][CH3:18])[c:19]1[S:20][CH3:21]\"}",
"reactionStep": {
"id": "sa_dadeb7a2da7263797481ec98",
"reactionHash": "c0b0b85b8fbabc30770c005037f0843109fc11e750ca400482eecc18f8bbff96"
},
"children": [
{
"id": "16721",
"routeId": "sa_d55a726b45c4569de5840ad2",
"moleculeId": "sa_59024eedc0c51a0f18859853",
"parentId": "16720",
"isLeaf": true,
"molecule": {
"id": "sa_59024eedc0c51a0f18859853",
"inchikey": "BEPAFCGSDWSTEL-UHFFFAOYSA-N",
"smiles": "COC(=O)CC(=O)OC"
},
"smiles": "COC(=O)CC(=O)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16722",
"routeId": "sa_d55a726b45c4569de5840ad2",
"moleculeId": "sa_6b9ab536b3e6852e99b56468",
"parentId": "16720",
"isLeaf": false,
"molecule": {
"id": "sa_6b9ab536b3e6852e99b56468",
"inchikey": "SEYKEMHUCORTTB-UHFFFAOYSA-N",
"smiles": "COc1nc(Cl)c(SC)c(OC)n1"
},
"smiles": "COc1nc(Cl)c(SC)c(OC)n1",
"reactionStepId": "sa_27400615332520527c5299a5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140178360A1;1313;1541680\",\"rsmi\":\"Cl[c:3]1[n:4][c:5](Cl)[c:8]([S:9][CH3:10])[c:11]([Cl:12])[n:13]1.[CH3:1][OH:2].[OH:6][CH3:7]>[Na+]>[CH3:1][O:2][c:3]1[n:4][c:5]([O:6][CH3:7])[c:8]([S:9][CH3:10])[c:11]([Cl:12])[n:13]1\"},\"mapped_reaction_smiles\":\"Cl[c:3]1[n:4][c:5](Cl)[c:8]([S:9][CH3:10])[c:11]([Cl:12])[n:13]1.[CH3:1][OH:2].[OH:6][CH3:7]>[Na+]>[CH3:1][O:2][c:3]1[n:4][c:5]([O:6][CH3:7])[c:8]([S:9][CH3:10])[c:11]([Cl:12])[n:13]1\"}",
"reactionStep": {
"id": "sa_27400615332520527c5299a5",
"reactionHash": "ea9b2b85e603d79698d74462bd7d5af567c708ce5b5b3c9972b8ec322c9c19d1"
},
"children": [
{
"id": "16723",
"routeId": "sa_d55a726b45c4569de5840ad2",
"moleculeId": "sa_830bc91ad11d5f7498663adc",
"parentId": "16722",
"isLeaf": true,
"molecule": {
"id": "sa_830bc91ad11d5f7498663adc",
"inchikey": "DDWBEROMBZXLNB-UHFFFAOYSA-N",
"smiles": "CSc1c(Cl)nc(Cl)nc1Cl"
},
"smiles": "CSc1c(Cl)nc(Cl)nc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16724",
"routeId": "sa_d55a726b45c4569de5840ad2",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "16722",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16725",
"routeId": "sa_d55a726b45c4569de5840ad2",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "16722",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}