Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)c1ccc2c(c1)C=CC(O)(CO)CO2
InChiKey
HTVQKRUHSMTOBH-UHFFFAOYSA-N
Route Signature
4601251bc557058fd4b831a68e6a5956cc4589214fc115947fd125a3812dde9b
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e82fe59c9d82a14a0a279db1",
"signature": "4601251bc557058fd4b831a68e6a5956cc4589214fc115947fd125a3812dde9b",
"contentHash": "947948b429713dbbdc794d0ea67d54fa5de8c8e667b04599d82255d6739b4059",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_2beb79d01d916b41eeef56a4",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-094/190",
"moleculeId": "sa_3014266ce30b3e4b787b113e",
"smiles": "CC(=O)c1ccc2c(c1)C=CC(O)(CO)CO2",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_3014266ce30b3e4b787b113e",
"inchikey": "HTVQKRUHSMTOBH-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc2c(c1)C=CC(O)(CO)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19201",
"routeId": "sa_e82fe59c9d82a14a0a279db1",
"moleculeId": "sa_3014266ce30b3e4b787b113e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3014266ce30b3e4b787b113e",
"inchikey": "HTVQKRUHSMTOBH-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc2c(c1)C=CC(O)(CO)CO2"
},
"smiles": "CC(=O)c1ccc2c(c1)C=CC(O)(CO)CO2",
"reactionStepId": "sa_a82d64962b48af890d3f4ce3",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a82d64962b48af890d3f4ce3",
"reactionHash": "63a5214b185fda6eafecb975908cc0647f5a3835f7955b0149e8ebb53e0b519e"
},
"children": [
{
"id": "19202",
"routeId": "sa_e82fe59c9d82a14a0a279db1",
"moleculeId": "sa_d30bb3b356c87f6e4a181e7f",
"parentId": "19201",
"isLeaf": false,
"molecule": {
"id": "sa_d30bb3b356c87f6e4a181e7f",
"inchikey": "BMDYRYFBAHLFDM-UHFFFAOYSA-N",
"smiles": "C=C1C=Cc2cc(C(C)=O)ccc2OC1"
},
"smiles": "C=C1C=Cc2cc(C(C)=O)ccc2OC1",
"reactionStepId": "sa_e25eb8a5fbd079af658b6d00",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_e25eb8a5fbd079af658b6d00",
"reactionHash": "0645f51e53274b6bc89bc99ada16d102283d3fbf22231f99dc76ef5a08bc6863"
},
"children": [
{
"id": "19203",
"routeId": "sa_e82fe59c9d82a14a0a279db1",
"moleculeId": "sa_1a347f6875611be7b6875ad4",
"parentId": "19202",
"isLeaf": false,
"molecule": {
"id": "sa_1a347f6875611be7b6875ad4",
"inchikey": "DXPNFBIARQXUIU-UHFFFAOYSA-N",
"smiles": "C=C(CI)COc1ccc(C(C)=O)cc1C=O"
},
"smiles": "C=C(CI)COc1ccc(C(C)=O)cc1C=O",
"reactionStepId": "sa_81b579c05641df1924776f51",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_81b579c05641df1924776f51",
"reactionHash": "5c6ec80202271f1be30aff3a16a1459c78d8d81ed24370b790ae30b22f7ab124"
},
"children": [
{
"id": "19204",
"routeId": "sa_e82fe59c9d82a14a0a279db1",
"moleculeId": "sa_b4eacb44e7704ca363446063",
"parentId": "19203",
"isLeaf": false,
"molecule": {
"id": "sa_b4eacb44e7704ca363446063",
"inchikey": "OVYQDRWCLGNHHY-UHFFFAOYSA-N",
"smiles": "C=C(CCl)COc1ccc(C(C)=O)cc1C=O"
},
"smiles": "C=C(CCl)COc1ccc(C(C)=O)cc1C=O",
"reactionStepId": "sa_c3ed5401c69e3bf63c20729f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c3ed5401c69e3bf63c20729f",
"reactionHash": "63f2b080816280f56220b9409ea8d3b36b8f9f68db88dd55603c49c3ff0ad8b0"
},
"children": [
{
"id": "19205",
"routeId": "sa_e82fe59c9d82a14a0a279db1",
"moleculeId": "sa_751f814d1cd618fc66afd41d",
"parentId": "19204",
"isLeaf": true,
"molecule": {
"id": "sa_751f814d1cd618fc66afd41d",
"inchikey": "JBZKDSMJNITUIW-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(O)c(C=O)c1"
},
"smiles": "CC(=O)c1ccc(O)c(C=O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19206",
"routeId": "sa_e82fe59c9d82a14a0a279db1",
"moleculeId": "sa_a209c24f437c587108efead4",
"parentId": "19204",
"isLeaf": true,
"molecule": {
"id": "sa_a209c24f437c587108efead4",
"inchikey": "XJFZOSUFGSANIF-UHFFFAOYSA-N",
"smiles": "C=C(CCl)CCl"
},
"smiles": "C=C(CCl)CCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19207",
"routeId": "sa_e82fe59c9d82a14a0a279db1",
"moleculeId": "sa_2fff8d55e5ea1db0898233ec",
"parentId": "19203",
"isLeaf": true,
"molecule": {
"id": "sa_2fff8d55e5ea1db0898233ec",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-M",
"smiles": "[I-]"
},
"smiles": "[I-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "19208",
"routeId": "sa_e82fe59c9d82a14a0a279db1",
"moleculeId": "sa_339f109b29d21e95632a74f6",
"parentId": "19201",
"isLeaf": true,
"molecule": {
"id": "sa_339f109b29d21e95632a74f6",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"smiles": "CC(C)(C)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19209",
"routeId": "sa_e82fe59c9d82a14a0a279db1",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "19201",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}