Benchmark Sets

Browse retrosynthesis benchmark datasets with ground truth routes

Name	Description	Targets	Stock

USPTO-170/190

2 stepsLinear1 Acceptable Route

SMILES

CC(C)c1ccc(OC2CCC3(CC2)N[C@@H](C(=O)O)C(C)(C)S3)cc1

InChiKey

RCQFNDLEGPIDFO-GNZRSQJKSA-N

Route Signature

e04859f1f677cf7fa22543aa0819cb479022fc7b6aba6cc5310f68fa643a3345

Acceptable Route

Synthesis route with 2 steps

eMols$2.0/g

Mcule$1.2/g

SigmAld$1.0/g

React Flow

legend:in stockavailable molecule

View JSON

Route tree structure (JSON format)

{
  "route": {
    "id": "sa_f542a85d90e8883f67437c00",
    "signature": "e04859f1f677cf7fa22543aa0819cb479022fc7b6aba6cc5310f68fa643a3345",
    "contentHash": "fa86a8163488e5744aa60a7d99b34b7b51e2c5c5777d727982867b92b4d326f8",
    "length": 2,
    "isConvergent": false
  },
  "target": {
    "id": "sa_a7de3339cf6272610d81a27e",
    "benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
    "targetId": "USPTO-170/190",
    "moleculeId": "sa_e2455c65f6d13e98bce6d515",
    "smiles": "CC(C)c1ccc(OC2CCC3(CC2)N[C@@H](C(=O)O)C(C)(C)S3)cc1",
    "routeLength": 2,
    "isConvergent": false,
    "metadata": "{\"source\":\"retro-pickle\"}",
    "molecule": {
      "id": "sa_e2455c65f6d13e98bce6d515",
      "inchikey": "RCQFNDLEGPIDFO-GNZRSQJKSA-N",
      "smiles": "CC(C)c1ccc(OC2CCC3(CC2)N[C@@H](C(=O)O)C(C)(C)S3)cc1"
    },
    "hasAcceptableRoutes": true,
    "acceptableRoutesCount": 1
  },
  "rootNode": {
    "id": "20166",
    "routeId": "sa_f542a85d90e8883f67437c00",
    "moleculeId": "sa_e2455c65f6d13e98bce6d515",
    "parentId": null,
    "isLeaf": false,
    "molecule": {
      "id": "sa_e2455c65f6d13e98bce6d515",
      "inchikey": "RCQFNDLEGPIDFO-GNZRSQJKSA-N",
      "smiles": "CC(C)c1ccc(OC2CCC3(CC2)N[C@@H](C(=O)O)C(C)(C)S3)cc1"
    },
    "smiles": "CC(C)c1ccc(OC2CCC3(CC2)N[C@@H](C(=O)O)C(C)(C)S3)cc1",
    "reactionStepId": "sa_451aafb192af02f074d90a3f",
    "template": null,
    "metadata": null,
    "reactionStep": {
      "id": "sa_451aafb192af02f074d90a3f",
      "reactionHash": "c24e0a102069ee442cbda0f662eff3dbb404cc12fe435a7fb1350e29e00a3ad3"
    },
    "children": [
      {
        "id": "20167",
        "routeId": "sa_f542a85d90e8883f67437c00",
        "moleculeId": "sa_505a22a8e4e4ae3f7d6b524c",
        "parentId": "20166",
        "isLeaf": true,
        "molecule": {
          "id": "sa_505a22a8e4e4ae3f7d6b524c",
          "inchikey": "VVNCNSJFMMFHPL-VKHMYHEASA-N",
          "smiles": "CC(C)(S)[C@@H](N)C(=O)O"
        },
        "smiles": "CC(C)(S)[C@@H](N)C(=O)O",
        "reactionStepId": null,
        "template": null,
        "metadata": null,
        "reactionStep": null,
        "children": []
      },
      {
        "id": "20168",
        "routeId": "sa_f542a85d90e8883f67437c00",
        "moleculeId": "sa_c7af0790ee11fdd874e87873",
        "parentId": "20166",
        "isLeaf": false,
        "molecule": {
          "id": "sa_c7af0790ee11fdd874e87873",
          "inchikey": "WQCOVWBDIBYKHU-UHFFFAOYSA-N",
          "smiles": "CC(C)c1ccc(OC2CCC(=O)CC2)cc1"
        },
        "smiles": "CC(C)c1ccc(OC2CCC(=O)CC2)cc1",
        "reactionStepId": "sa_61b6f26a1775577ae2a414e3",
        "template": null,
        "metadata": null,
        "reactionStep": {
          "id": "sa_61b6f26a1775577ae2a414e3",
          "reactionHash": "abae18e6cc366fcefa6e5947a75649329eb7a9541463b190eefcb5592ca09358"
        },
        "children": [
          {
            "id": "20169",
            "routeId": "sa_f542a85d90e8883f67437c00",
            "moleculeId": "sa_12cecb1a24d4981418038ce3",
            "parentId": "20168",
            "isLeaf": true,
            "molecule": {
              "id": "sa_12cecb1a24d4981418038ce3",
              "inchikey": "HKQTYQDNCKMNHZ-UHFFFAOYSA-N",
              "smiles": "OC1CCC2(CC1)OCCO2"
            },
            "smiles": "OC1CCC2(CC1)OCCO2",
            "reactionStepId": null,
            "template": null,
            "metadata": null,
            "reactionStep": null,
            "children": []
          },
          {
            "id": "20170",
            "routeId": "sa_f542a85d90e8883f67437c00",
            "moleculeId": "sa_9b5d5667e46521fca018fa92",
            "parentId": "20168",
            "isLeaf": true,
            "molecule": {
              "id": "sa_9b5d5667e46521fca018fa92",
              "inchikey": "YQUQWHNMBPIWGK-UHFFFAOYSA-N",
              "smiles": "CC(C)c1ccc(O)cc1"
            },
            "smiles": "CC(C)c1ccc(O)cc1",
            "reactionStepId": null,
            "template": null,
            "metadata": null,
            "reactionStep": null,
            "children": []
          }
        ]
      }
    ]
  }
}