Benchmark Sets

Browse retrosynthesis benchmark datasets with ground truth routes

Name	Description	Targets	Stock

USPTO-122/190

2 stepsLinear1 Acceptable Route

SMILES

COC(=O)[C@@H]1CCCC2(CCCCC2)[C@H]1O

InChiKey

SLMYIDCXFNDDAA-MNOVXSKESA-N

Route Signature

85d52af4848a91ba8b1644fbb515a0b0faeffac1ee55f07b72dd6455b8f99494

Acceptable Route

Synthesis route with 2 steps

eMols$1.0/g

React Flow

legend:in stockavailable molecule

View JSON

Route tree structure (JSON format)

{
  "route": {
    "id": "sa_5048c148728555b7093039d6",
    "signature": "85d52af4848a91ba8b1644fbb515a0b0faeffac1ee55f07b72dd6455b8f99494",
    "contentHash": "d29a77c49d387395bd07902a787ec0b60bb0e68696072e318bd2b058d819b096",
    "length": 2,
    "isConvergent": false
  },
  "target": {
    "id": "sa_8e787516088f6e6812adde3c",
    "benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
    "targetId": "USPTO-122/190",
    "moleculeId": "sa_927c82cc0d0e2db4ada40a15",
    "smiles": "COC(=O)[C@@H]1CCCC2(CCCCC2)[C@H]1O",
    "routeLength": 2,
    "isConvergent": false,
    "metadata": "{\"source\":\"retro-pickle\"}",
    "molecule": {
      "id": "sa_927c82cc0d0e2db4ada40a15",
      "inchikey": "SLMYIDCXFNDDAA-MNOVXSKESA-N",
      "smiles": "COC(=O)[C@@H]1CCCC2(CCCCC2)[C@H]1O"
    },
    "hasAcceptableRoutes": true,
    "acceptableRoutesCount": 1
  },
  "rootNode": {
    "id": "19545",
    "routeId": "sa_5048c148728555b7093039d6",
    "moleculeId": "sa_927c82cc0d0e2db4ada40a15",
    "parentId": null,
    "isLeaf": false,
    "molecule": {
      "id": "sa_927c82cc0d0e2db4ada40a15",
      "inchikey": "SLMYIDCXFNDDAA-MNOVXSKESA-N",
      "smiles": "COC(=O)[C@@H]1CCCC2(CCCCC2)[C@H]1O"
    },
    "smiles": "COC(=O)[C@@H]1CCCC2(CCCCC2)[C@H]1O",
    "reactionStepId": "sa_f9070cd44fa1a839a0523812",
    "template": null,
    "metadata": null,
    "reactionStep": {
      "id": "sa_f9070cd44fa1a839a0523812",
      "reactionHash": "e66b3e151bf936de2167314572e454db12f3c7c9ccbb65f6a405d7b67429c057"
    },
    "children": [
      {
        "id": "19546",
        "routeId": "sa_5048c148728555b7093039d6",
        "moleculeId": "sa_5cb3f0667a7d6277c7dd9953",
        "parentId": "19545",
        "isLeaf": false,
        "molecule": {
          "id": "sa_5cb3f0667a7d6277c7dd9953",
          "inchikey": "KXDOQDJYFFRGRJ-UHFFFAOYSA-N",
          "smiles": "COC(=O)C1CCCC2(CCCCC2)C1=O"
        },
        "smiles": "COC(=O)C1CCCC2(CCCCC2)C1=O",
        "reactionStepId": "sa_625c4b53f47586499768f0fa",
        "template": null,
        "metadata": null,
        "reactionStep": {
          "id": "sa_625c4b53f47586499768f0fa",
          "reactionHash": "a5779ac48851cadafa364c24ac1d504dfc758156eeb63d1d7240b93fb6fd6396"
        },
        "children": [
          {
            "id": "19547",
            "routeId": "sa_5048c148728555b7093039d6",
            "moleculeId": "sa_177241686c6b06612e44b72b",
            "parentId": "19546",
            "isLeaf": true,
            "molecule": {
              "id": "sa_177241686c6b06612e44b72b",
              "inchikey": "IEJIGPNLZYLLBP-UHFFFAOYSA-N",
              "smiles": "COC(=O)OC"
            },
            "smiles": "COC(=O)OC",
            "reactionStepId": null,
            "template": null,
            "metadata": null,
            "reactionStep": null,
            "children": []
          },
          {
            "id": "19548",
            "routeId": "sa_5048c148728555b7093039d6",
            "moleculeId": "sa_ab6cd72df65f436b287f0315",
            "parentId": "19546",
            "isLeaf": true,
            "molecule": {
              "id": "sa_ab6cd72df65f436b287f0315",
              "inchikey": "ISUXBNXLVOPNBA-UHFFFAOYSA-N",
              "smiles": "O=C1CCCCC12CCCCC2"
            },
            "smiles": "O=C1CCCCC12CCCCC2",
            "reactionStepId": null,
            "template": null,
            "metadata": null,
            "reactionStep": null,
            "children": []
          }
        ]
      }
    ]
  }
}