Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)/C(N)=N/Nc1cc(Cl)ccc1[N+](=O)[O-]
InChiKey
XJRSNMWCESVCJM-UHFFFAOYSA-N
Route Signature
e20ec1b9c7fb7ee8e6899c3d7df397978f83294160ee72ba70906cc7ca3d3754
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_1914e2745aad22298b045b15",
"signature": "e20ec1b9c7fb7ee8e6899c3d7df397978f83294160ee72ba70906cc7ca3d3754",
"contentHash": "1558073a577c6b37c76fbc9a8d315d03797ea69ad77a858c50cc95f73fd6ff8e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_fe1ee4984f36be8ceb4c61a2",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-078/190",
"moleculeId": "sa_d8410bc466b64f4e29779e6f",
"smiles": "CCOC(=O)/C(N)=N/Nc1cc(Cl)ccc1[N+](=O)[O-]",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_d8410bc466b64f4e29779e6f",
"inchikey": "XJRSNMWCESVCJM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)/C(N)=N/Nc1cc(Cl)ccc1[N+](=O)[O-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19010",
"routeId": "sa_1914e2745aad22298b045b15",
"moleculeId": "sa_d8410bc466b64f4e29779e6f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d8410bc466b64f4e29779e6f",
"inchikey": "XJRSNMWCESVCJM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)/C(N)=N/Nc1cc(Cl)ccc1[N+](=O)[O-]"
},
"smiles": "CCOC(=O)/C(N)=N/Nc1cc(Cl)ccc1[N+](=O)[O-]",
"reactionStepId": "sa_e682924d17da6312001dda1c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_e682924d17da6312001dda1c",
"reactionHash": "8c8f390b3521ca6ef4a03f435dae617c85f81a4d121c06286cc8320614b2e2c5"
},
"children": [
{
"id": "19011",
"routeId": "sa_1914e2745aad22298b045b15",
"moleculeId": "sa_ab94c0de37da2bb554835223",
"parentId": "19010",
"isLeaf": false,
"molecule": {
"id": "sa_ab94c0de37da2bb554835223",
"inchikey": "AXUFTMRXBIFMNM-ZROIWOOFSA-N",
"smiles": "CCOC(=O)/C(Cl)=N/Nc1cc(Cl)ccc1[N+](=O)[O-]"
},
"smiles": "CCOC(=O)/C(Cl)=N/Nc1cc(Cl)ccc1[N+](=O)[O-]",
"reactionStepId": "sa_302b8d3f6dc18915bb3f4f07",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_302b8d3f6dc18915bb3f4f07",
"reactionHash": "530f9c9721060778b2a11abcf9d499b02db6f22235fdfdcb7eab2a9a11713005"
},
"children": [
{
"id": "19012",
"routeId": "sa_1914e2745aad22298b045b15",
"moleculeId": "sa_ee44548e909d8778dc377800",
"parentId": "19011",
"isLeaf": true,
"molecule": {
"id": "sa_ee44548e909d8778dc377800",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-M",
"smiles": "O=N[O-]"
},
"smiles": "O=N[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19013",
"routeId": "sa_1914e2745aad22298b045b15",
"moleculeId": "sa_ae0eb939e3b9533198f770a9",
"parentId": "19011",
"isLeaf": true,
"molecule": {
"id": "sa_ae0eb939e3b9533198f770a9",
"inchikey": "RDULEYWUGKOCMR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cl)C(C)=O"
},
"smiles": "CCOC(=O)C(Cl)C(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19014",
"routeId": "sa_1914e2745aad22298b045b15",
"moleculeId": "sa_512decec44b9a9bc6356f17b",
"parentId": "19011",
"isLeaf": true,
"molecule": {
"id": "sa_512decec44b9a9bc6356f17b",
"inchikey": "ZCWXYZBQDNFULS-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)ccc1[N+](=O)[O-]"
},
"smiles": "Nc1cc(Cl)ccc1[N+](=O)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19015",
"routeId": "sa_1914e2745aad22298b045b15",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "19010",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}