Benchmark Sets

Browse retrosynthesis benchmark datasets with ground truth routes

Name	Description	Targets	Stock

USPTO-036/190

3 stepsLinear1 Acceptable Route

SMILES

COc1cc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2cc1OC

InChiKey

MFOSWKWPZUQTOV-IXYNUQLISA-N

Route Signature

5b15716d97050ce12fc7cab738c6d57e79d680d3df922dc15c000022684afb6a

Acceptable Route

Synthesis route with 3 steps

eMols$1.0/g

Mcule$0.31/g

Mcule$4.7/g

React Flow

legend:in stockavailable molecule

View JSON

Route tree structure (JSON format)

{
  "route": {
    "id": "sa_3cbfcd4cf98d980e5ba0b6d4",
    "signature": "5b15716d97050ce12fc7cab738c6d57e79d680d3df922dc15c000022684afb6a",
    "contentHash": "ef3dc37967921d4670758709d771d36cd88e16b95dd30db2adc50facd586f5cf",
    "length": 3,
    "isConvergent": false
  },
  "target": {
    "id": "sa_010c718a41f00e28e3993f6b",
    "benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
    "targetId": "USPTO-036/190",
    "moleculeId": "sa_83dad5a822a60538ead4a053",
    "smiles": "COc1cc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2cc1OC",
    "routeLength": 3,
    "isConvergent": false,
    "metadata": "{\"source\":\"retro-pickle\"}",
    "molecule": {
      "id": "sa_83dad5a822a60538ead4a053",
      "inchikey": "MFOSWKWPZUQTOV-IXYNUQLISA-N",
      "smiles": "COc1cc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2cc1OC"
    },
    "hasAcceptableRoutes": true,
    "acceptableRoutesCount": 1
  },
  "rootNode": {
    "id": "18489",
    "routeId": "sa_3cbfcd4cf98d980e5ba0b6d4",
    "moleculeId": "sa_83dad5a822a60538ead4a053",
    "parentId": null,
    "isLeaf": false,
    "molecule": {
      "id": "sa_83dad5a822a60538ead4a053",
      "inchikey": "MFOSWKWPZUQTOV-IXYNUQLISA-N",
      "smiles": "COc1cc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2cc1OC"
    },
    "smiles": "COc1cc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2cc1OC",
    "reactionStepId": "sa_23e6f8bf30bfaf101892fac0",
    "template": null,
    "metadata": null,
    "reactionStep": {
      "id": "sa_23e6f8bf30bfaf101892fac0",
      "reactionHash": "1908453bbce951ae69cc2aeeab796326b99d79d94a8306fd994f53fc88ab1498"
    },
    "children": [
      {
        "id": "18490",
        "routeId": "sa_3cbfcd4cf98d980e5ba0b6d4",
        "moleculeId": "sa_b491faec211a8a293465063d",
        "parentId": "18489",
        "isLeaf": true,
        "molecule": {
          "id": "sa_b491faec211a8a293465063d",
          "inchikey": "HEWZVZIVELJPQZ-UHFFFAOYSA-N",
          "smiles": "COC(C)(C)OC"
        },
        "smiles": "COC(C)(C)OC",
        "reactionStepId": null,
        "template": null,
        "metadata": null,
        "reactionStep": null,
        "children": []
      },
      {
        "id": "18491",
        "routeId": "sa_3cbfcd4cf98d980e5ba0b6d4",
        "moleculeId": "sa_3c43f1515281cde0122abe72",
        "parentId": "18489",
        "isLeaf": false,
        "molecule": {
          "id": "sa_3c43f1515281cde0122abe72",
          "inchikey": "PYOQDKQQJIKUDM-HKUMRIAESA-N",
          "smiles": "COc1cc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1OC"
        },
        "smiles": "COc1cc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1OC",
        "reactionStepId": "sa_d6f0794d9677e64cb731b3db",
        "template": null,
        "metadata": null,
        "reactionStep": {
          "id": "sa_d6f0794d9677e64cb731b3db",
          "reactionHash": "51cebfe034ad50a530ae4f528ee5e746661220957bf1aa90c474383ee6a16f46"
        },
        "children": [
          {
            "id": "18492",
            "routeId": "sa_3cbfcd4cf98d980e5ba0b6d4",
            "moleculeId": "sa_2cca7976b048606ff0a3043e",
            "parentId": "18491",
            "isLeaf": false,
            "molecule": {
              "id": "sa_2cca7976b048606ff0a3043e",
              "inchikey": "MIVLSCZAMJAKFJ-PBAMLIMUSA-N",
              "smiles": "COc1cc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2cc1OC"
            },
            "smiles": "COc1cc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2cc1OC",
            "reactionStepId": "sa_fba466d6d3c34a39769c8ff6",
            "template": null,
            "metadata": null,
            "reactionStep": {
              "id": "sa_fba466d6d3c34a39769c8ff6",
              "reactionHash": "552d11cf94a2451bfc1dd54e511ab3a340659bf8ecd7f4fa257a1c87c1630d32"
            },
            "children": [
              {
                "id": "18493",
                "routeId": "sa_3cbfcd4cf98d980e5ba0b6d4",
                "moleculeId": "sa_50b9979bac6e9e9cd022850e",
                "parentId": "18492",
                "isLeaf": true,
                "molecule": {
                  "id": "sa_50b9979bac6e9e9cd022850e",
                  "inchikey": "GCZABPLTDYVJMP-CBUXHAPBSA-N",
                  "smiles": "CC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1"
                },
                "smiles": "CC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1",
                "reactionStepId": null,
                "template": null,
                "metadata": null,
                "reactionStep": null,
                "children": []
              },
              {
                "id": "18494",
                "routeId": "sa_3cbfcd4cf98d980e5ba0b6d4",
                "moleculeId": "sa_5d00df1c6476236c5efdc98b",
                "parentId": "18492",
                "isLeaf": true,
                "molecule": {
                  "id": "sa_5d00df1c6476236c5efdc98b",
                  "inchikey": "KWNQIIMVPSMYEM-UHFFFAOYSA-N",
                  "smiles": "COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC"
                },
                "smiles": "COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC",
                "reactionStepId": null,
                "template": null,
                "metadata": null,
                "reactionStep": null,
                "children": []
              }
            ]
          }
        ]
      }
    ]
  }
}