Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1[nH]c(-c2cccnc2)nc1Cl
InChiKey
YUDGQUHRQNXGMQ-UHFFFAOYSA-N
Route Signature
f8d69852f2f060b56ed73dd39361f1392ec0ea2fa43ca41f2fa4b808d3bc2548
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_697e73fcf0590a49642080aa",
"signature": "f8d69852f2f060b56ed73dd39361f1392ec0ea2fa43ca41f2fa4b808d3bc2548",
"contentHash": "d9082c97375cea80b70679590b4ef270bdde131914dcb5d3a05355f5063ddb07",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_217d0e96bf04f72c1812ae78",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09316",
"moleculeId": "sa_45962b68c01b659bf26fdea9",
"smiles": "O=Cc1[nH]c(-c2cccnc2)nc1Cl",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_45962b68c01b659bf26fdea9",
"inchikey": "YUDGQUHRQNXGMQ-UHFFFAOYSA-N",
"smiles": "O=Cc1[nH]c(-c2cccnc2)nc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16570",
"routeId": "sa_697e73fcf0590a49642080aa",
"moleculeId": "sa_45962b68c01b659bf26fdea9",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_45962b68c01b659bf26fdea9",
"inchikey": "YUDGQUHRQNXGMQ-UHFFFAOYSA-N",
"smiles": "O=Cc1[nH]c(-c2cccnc2)nc1Cl"
},
"smiles": "O=Cc1[nH]c(-c2cccnc2)nc1Cl",
"reactionStepId": "sa_f8d65163ef649b5c7f45e018",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150284358A1;0148;1763131\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[c:4]([Cl:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][cH:13]2)[nH:14]1>ClCCl.[Mn+4].[O-2].[O-2]>[O:1]=[CH:2][c:3]1[c:4]([Cl:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][cH:13]2)[nH:14]1\"},\"mapped_reaction_smiles\":\"[OH:1][CH2:2][c:3]1[c:4]([Cl:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][cH:13]2)[nH:14]1>ClCCl.[Mn+4].[O-2].[O-2]>[O:1]=[CH:2][c:3]1[c:4]([Cl:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][cH:13]2)[nH:14]1\"}",
"reactionStep": {
"id": "sa_f8d65163ef649b5c7f45e018",
"reactionHash": "9d16929b68ec4799ccfb976236bcf20eff2d47a3617530c097360d1aef247a6f"
},
"children": [
{
"id": "16571",
"routeId": "sa_697e73fcf0590a49642080aa",
"moleculeId": "sa_c102bda8457cfff2dedec702",
"parentId": "16570",
"isLeaf": false,
"molecule": {
"id": "sa_c102bda8457cfff2dedec702",
"inchikey": "RISJUKPIQCVVKE-UHFFFAOYSA-N",
"smiles": "OCc1[nH]c(-c2cccnc2)nc1Cl"
},
"smiles": "OCc1[nH]c(-c2cccnc2)nc1Cl",
"reactionStepId": "sa_c70a8db3e43353153c5a6719",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150284358A1;0146;1763130\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:5].[OH:1][CH2:2][c:3]1[cH:4][n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][cH:13]2)[nH:14]1>C1COCCO1.CCO.O.Cl.[Na+]>[OH:1][CH2:2][c:3]1[c:4]([Cl:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][cH:13]2)[nH:14]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Cl:5].[OH:1][CH2:2][c:3]1[cH:4][n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][cH:13]2)[nH:14]1>C1COCCO1.CCO.O.Cl.[Na+]>[OH:1][CH2:2][c:3]1[c:4]([Cl:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][cH:13]2)[nH:14]1\"}",
"reactionStep": {
"id": "sa_c70a8db3e43353153c5a6719",
"reactionHash": "47ae9aec0642810bf1d64e37923bddb4a02a401964e8b3c7cc52caa1bd097a4e"
},
"children": [
{
"id": "16572",
"routeId": "sa_697e73fcf0590a49642080aa",
"moleculeId": "sa_a576f9b9a2caa305053d217d",
"parentId": "16571",
"isLeaf": true,
"molecule": {
"id": "sa_a576f9b9a2caa305053d217d",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"smiles": "O=C1CCC(=O)N1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16573",
"routeId": "sa_697e73fcf0590a49642080aa",
"moleculeId": "sa_0d4a5885948ad4ef7222c101",
"parentId": "16571",
"isLeaf": true,
"molecule": {
"id": "sa_0d4a5885948ad4ef7222c101",
"inchikey": "ZQUHCDVHEIWISM-UHFFFAOYSA-N",
"smiles": "OCc1cnc(-c2cccnc2)[nH]1"
},
"smiles": "OCc1cnc(-c2cccnc2)[nH]1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}