Benchmark Sets

Browse retrosynthesis benchmark datasets with ground truth routes

Name	Description	Targets	Stock

USPTO-015/190

2 stepsLinear1 Acceptable Route

SMILES

CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C

InChiKey

FJNPSCMPIMJRJR-NSHDSACASA-N

Route Signature

053f6afa6dddebebebcb6c737b2ad0c06ece84884838ad114b5af661fbbae2c5

Acceptable Route

Synthesis route with 2 steps

Mcule$130/g

LabNet$1.0/g

Mcule$0.23/g

React Flow

legend:in stockavailable molecule

View JSON

Route tree structure (JSON format)

{
  "route": {
    "id": "sa_1ed3b647f2d6fa9ee0a35cce",
    "signature": "053f6afa6dddebebebcb6c737b2ad0c06ece84884838ad114b5af661fbbae2c5",
    "contentHash": "82de939456100347699fbd3222559480d12cbf014bb83a4d3b085ba4ed479769",
    "length": 2,
    "isConvergent": false
  },
  "target": {
    "id": "sa_c12187b8a20e6f453839a261",
    "benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
    "targetId": "USPTO-015/190",
    "moleculeId": "sa_a9004f2eb89ca9f722d13fec",
    "smiles": "CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C",
    "routeLength": 2,
    "isConvergent": false,
    "metadata": "{\"source\":\"retro-pickle\"}",
    "molecule": {
      "id": "sa_a9004f2eb89ca9f722d13fec",
      "inchikey": "FJNPSCMPIMJRJR-NSHDSACASA-N",
      "smiles": "CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C"
    },
    "hasAcceptableRoutes": true,
    "acceptableRoutesCount": 1
  },
  "rootNode": {
    "id": "18227",
    "routeId": "sa_1ed3b647f2d6fa9ee0a35cce",
    "moleculeId": "sa_a9004f2eb89ca9f722d13fec",
    "parentId": null,
    "isLeaf": false,
    "molecule": {
      "id": "sa_a9004f2eb89ca9f722d13fec",
      "inchikey": "FJNPSCMPIMJRJR-NSHDSACASA-N",
      "smiles": "CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C"
    },
    "smiles": "CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C",
    "reactionStepId": "sa_5c85da83ad1528f54e0065ad",
    "template": null,
    "metadata": null,
    "reactionStep": {
      "id": "sa_5c85da83ad1528f54e0065ad",
      "reactionHash": "f4b5733c530c0b25387b912b579b20feddb523dc55a78f9e821ce9e0a8732704"
    },
    "children": [
      {
        "id": "18228",
        "routeId": "sa_1ed3b647f2d6fa9ee0a35cce",
        "moleculeId": "sa_c92867592a2534e9daf30a54",
        "parentId": "18227",
        "isLeaf": true,
        "molecule": {
          "id": "sa_c92867592a2534e9daf30a54",
          "inchikey": "DRYBIYUFOUZEOK-UHFFFAOYSA-N",
          "smiles": "Nc1cccc(F)c1C=O"
        },
        "smiles": "Nc1cccc(F)c1C=O",
        "reactionStepId": null,
        "template": null,
        "metadata": null,
        "reactionStep": null,
        "children": []
      },
      {
        "id": "18229",
        "routeId": "sa_1ed3b647f2d6fa9ee0a35cce",
        "moleculeId": "sa_b8826bbb4ffb2ac384e8473e",
        "parentId": "18227",
        "isLeaf": false,
        "molecule": {
          "id": "sa_b8826bbb4ffb2ac384e8473e",
          "inchikey": "UXXDARYIURDZSU-QMMMGPOBSA-N",
          "smiles": "CCOC(=O)CC(=O)[C@H](C)NC(=O)OC(C)(C)C"
        },
        "smiles": "CCOC(=O)CC(=O)[C@H](C)NC(=O)OC(C)(C)C",
        "reactionStepId": "sa_98bacfddd683332aa0093172",
        "template": null,
        "metadata": null,
        "reactionStep": {
          "id": "sa_98bacfddd683332aa0093172",
          "reactionHash": "5b5a1049555e6333c88282e1fb0c5cb25d1d7db305870d7876c90287f6b66a2c"
        },
        "children": [
          {
            "id": "18230",
            "routeId": "sa_1ed3b647f2d6fa9ee0a35cce",
            "moleculeId": "sa_23259354d1dc83934c3840db",
            "parentId": "18229",
            "isLeaf": true,
            "molecule": {
              "id": "sa_23259354d1dc83934c3840db",
              "inchikey": "HGINADPHJQTSKN-UHFFFAOYSA-N",
              "smiles": "CCOC(=O)CC(=O)O"
            },
            "smiles": "CCOC(=O)CC(=O)O",
            "reactionStepId": null,
            "template": null,
            "metadata": null,
            "reactionStep": null,
            "children": []
          },
          {
            "id": "18231",
            "routeId": "sa_1ed3b647f2d6fa9ee0a35cce",
            "moleculeId": "sa_1099555443983c2e632722c8",
            "parentId": "18229",
            "isLeaf": true,
            "molecule": {
              "id": "sa_1099555443983c2e632722c8",
              "inchikey": "QVHJQCGUWFKTSE-YFKPBYRVSA-N",
              "smiles": "C[C@H](NC(=O)OC(C)(C)C)C(=O)O"
            },
            "smiles": "C[C@H](NC(=O)OC(C)(C)C)C(=O)O",
            "reactionStepId": null,
            "template": null,
            "metadata": null,
            "reactionStep": null,
            "children": []
          }
        ]
      }
    ]
  }
}