Benchmark Sets

Browse retrosynthesis benchmark datasets with ground truth routes

Name	Description	Targets	Stock

USPTO-166/190

2 stepsLinear1 Acceptable Route

SMILES

CCOC(=O)[C@H]1[C@H](c2ccc3c(c2)OC(F)(F)O3)C1(C)C

InChiKey

JNBMPWZFAUQERI-NWDGAFQWSA-N

Route Signature

5fc22949896486ae6c279e1ca17d426bc6ae115e8dba6584f8b6610a1bc89a3f

Acceptable Route

Synthesis route with 2 steps

LabNet$1.0/g

eMols$2.0/g

React Flow

legend:in stockavailable molecule

View JSON

Route tree structure (JSON format)

{
  "route": {
    "id": "sa_7ba4f8d5d8bddb2342f21eeb",
    "signature": "5fc22949896486ae6c279e1ca17d426bc6ae115e8dba6584f8b6610a1bc89a3f",
    "contentHash": "4c5a7b03d99a0e0c89c5a045d0f0a5be5ed4dba023bb722b424df78e52035905",
    "length": 2,
    "isConvergent": false
  },
  "target": {
    "id": "sa_5accaa0e8f5c32f38518472c",
    "benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
    "targetId": "USPTO-166/190",
    "moleculeId": "sa_e5176589bf190e020ac4759d",
    "smiles": "CCOC(=O)[C@H]1[C@H](c2ccc3c(c2)OC(F)(F)O3)C1(C)C",
    "routeLength": 2,
    "isConvergent": false,
    "metadata": "{\"source\":\"retro-pickle\"}",
    "molecule": {
      "id": "sa_e5176589bf190e020ac4759d",
      "inchikey": "JNBMPWZFAUQERI-NWDGAFQWSA-N",
      "smiles": "CCOC(=O)[C@H]1[C@H](c2ccc3c(c2)OC(F)(F)O3)C1(C)C"
    },
    "hasAcceptableRoutes": true,
    "acceptableRoutesCount": 1
  },
  "rootNode": {
    "id": "20137",
    "routeId": "sa_7ba4f8d5d8bddb2342f21eeb",
    "moleculeId": "sa_e5176589bf190e020ac4759d",
    "parentId": null,
    "isLeaf": false,
    "molecule": {
      "id": "sa_e5176589bf190e020ac4759d",
      "inchikey": "JNBMPWZFAUQERI-NWDGAFQWSA-N",
      "smiles": "CCOC(=O)[C@H]1[C@H](c2ccc3c(c2)OC(F)(F)O3)C1(C)C"
    },
    "smiles": "CCOC(=O)[C@H]1[C@H](c2ccc3c(c2)OC(F)(F)O3)C1(C)C",
    "reactionStepId": "sa_fcf70b7ce290eb9a21327f26",
    "template": null,
    "metadata": null,
    "reactionStep": {
      "id": "sa_fcf70b7ce290eb9a21327f26",
      "reactionHash": "21b15077fe561f25296f0213e0bd5bb1b936179a3f81e193e5c63c6c6d5470d7"
    },
    "children": [
      {
        "id": "20138",
        "routeId": "sa_7ba4f8d5d8bddb2342f21eeb",
        "moleculeId": "sa_11267532a1ba516679299a4e",
        "parentId": "20137",
        "isLeaf": false,
        "molecule": {
          "id": "sa_11267532a1ba516679299a4e",
          "inchikey": "AKEFQCRKRHTHFR-UHFFFAOYSA-N",
          "smiles": "CCOC(=O)C=Cc1ccc2c(c1)OC(F)(F)O2"
        },
        "smiles": "CCOC(=O)C=Cc1ccc2c(c1)OC(F)(F)O2",
        "reactionStepId": "sa_4d1cf5cc3480a79c13cdde6e",
        "template": null,
        "metadata": null,
        "reactionStep": {
          "id": "sa_4d1cf5cc3480a79c13cdde6e",
          "reactionHash": "8660585018158a906de9cb83d6906f9e92d9573729b56e88677ab06fb1d7e278"
        },
        "children": [
          {
            "id": "20139",
            "routeId": "sa_7ba4f8d5d8bddb2342f21eeb",
            "moleculeId": "sa_a4e8a16a1420994dde994201",
            "parentId": "20138",
            "isLeaf": true,
            "molecule": {
              "id": "sa_a4e8a16a1420994dde994201",
              "inchikey": "GGERGLKEDUUSAP-UHFFFAOYSA-N",
              "smiles": "O=Cc1ccc2c(c1)OC(F)(F)O2"
            },
            "smiles": "O=Cc1ccc2c(c1)OC(F)(F)O2",
            "reactionStepId": null,
            "template": null,
            "metadata": null,
            "reactionStep": null,
            "children": []
          },
          {
            "id": "20140",
            "routeId": "sa_7ba4f8d5d8bddb2342f21eeb",
            "moleculeId": "sa_5c9f66c49e1c61585dfa52f0",
            "parentId": "20138",
            "isLeaf": true,
            "molecule": {
              "id": "sa_5c9f66c49e1c61585dfa52f0",
              "inchikey": "HGINADPHJQTSKN-UHFFFAOYSA-M",
              "smiles": "CCOC(=O)CC(=O)[O-]"
            },
            "smiles": "CCOC(=O)CC(=O)[O-]",
            "reactionStepId": null,
            "template": null,
            "metadata": null,
            "reactionStep": null,
            "children": []
          }
        ]
      },
      {
        "id": "20141",
        "routeId": "sa_7ba4f8d5d8bddb2342f21eeb",
        "moleculeId": "sa_c1dce4fa682381132e933b4e",
        "parentId": "20137",
        "isLeaf": true,
        "molecule": {
          "id": "sa_c1dce4fa682381132e933b4e",
          "inchikey": "PXIMQGSMXJFQOF-UHFFFAOYSA-N",
          "smiles": "CC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1"
        },
        "smiles": "CC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1",
        "reactionStepId": null,
        "template": null,
        "metadata": null,
        "reactionStep": null,
        "children": []
      }
    ]
  }
}