Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc2c(c1)C=CC(=C(Cl)Cl)CO2
InChiKey
YHVYBKKMBCHGSX-UHFFFAOYSA-N
Route Signature
b60da3e0609afe44eb61a65909ef01c2ee2df1bffeb8c46f5a625eaaa30cfa45
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_2f4d1d9ef14a4e5203edc786",
"signature": "b60da3e0609afe44eb61a65909ef01c2ee2df1bffeb8c46f5a625eaaa30cfa45",
"contentHash": "ab63b1249c09be19505c0a8726e87ad1530bca38244376e4cabf5a712488e005",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_f72c3bdedd8b266b092daa30",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-123/190",
"moleculeId": "sa_f52ac79bba1866186d8bac02",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=C(Cl)Cl)CO2",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_f52ac79bba1866186d8bac02",
"inchikey": "YHVYBKKMBCHGSX-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=C(Cl)Cl)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19549",
"routeId": "sa_2f4d1d9ef14a4e5203edc786",
"moleculeId": "sa_f52ac79bba1866186d8bac02",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f52ac79bba1866186d8bac02",
"inchikey": "YHVYBKKMBCHGSX-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=C(Cl)Cl)CO2"
},
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=C(Cl)Cl)CO2",
"reactionStepId": "sa_7c60484886fc01a416593b34",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7c60484886fc01a416593b34",
"reactionHash": "89450f3c492f10e49f8a986c6773bb5b9f8a26b176064130fa4ecea1c2a468c1"
},
"children": [
{
"id": "19550",
"routeId": "sa_2f4d1d9ef14a4e5203edc786",
"moleculeId": "sa_df2a4cfee851e36a499e919a",
"parentId": "19549",
"isLeaf": false,
"molecule": {
"id": "sa_df2a4cfee851e36a499e919a",
"inchikey": "WPZGHSDYTMBTQJ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=O)CO2"
},
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=O)CO2",
"reactionStepId": "sa_36334708bbee6988f59f79d2",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_36334708bbee6988f59f79d2",
"reactionHash": "55cb93c8b19dd28179c249e66fa8c4ff566bf373cc8f2effe271abb4731e2c88"
},
"children": [
{
"id": "19551",
"routeId": "sa_2f4d1d9ef14a4e5203edc786",
"moleculeId": "sa_3cf648811c3bf5e060c6224b",
"parentId": "19550",
"isLeaf": false,
"molecule": {
"id": "sa_3cf648811c3bf5e060c6224b",
"inchikey": "JAABOVZHLHMOAY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(O)(CO)CO2"
},
"smiles": "COC(=O)c1ccc2c(c1)C=CC(O)(CO)CO2",
"reactionStepId": "sa_37aef9eeb98bc818b044d4bc",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_37aef9eeb98bc818b044d4bc",
"reactionHash": "09b59c481acf0a5ca9d18cbc64a9af35dd59f3525183b7d7ab46a6fef294b9bb"
},
"children": [
{
"id": "19552",
"routeId": "sa_2f4d1d9ef14a4e5203edc786",
"moleculeId": "sa_339f109b29d21e95632a74f6",
"parentId": "19551",
"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": "19553",
"routeId": "sa_2f4d1d9ef14a4e5203edc786",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "19551",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19554",
"routeId": "sa_2f4d1d9ef14a4e5203edc786",
"moleculeId": "sa_132d41be49c657407fee52d6",
"parentId": "19551",
"isLeaf": false,
"molecule": {
"id": "sa_132d41be49c657407fee52d6",
"inchikey": "XXUZYOFKWGXKKC-UHFFFAOYSA-N",
"smiles": "C=C1C=Cc2cc(C(=O)OC)ccc2OC1"
},
"smiles": "C=C1C=Cc2cc(C(=O)OC)ccc2OC1",
"reactionStepId": "sa_5da1aaa82dc01a0bcf908dc6",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5da1aaa82dc01a0bcf908dc6",
"reactionHash": "0509f5f8f4914599b934bf03f96c6547811950b9dda8c3175c6d1f9d3befa3c7"
},
"children": [
{
"id": "19555",
"routeId": "sa_2f4d1d9ef14a4e5203edc786",
"moleculeId": "sa_ba130ac4475645f7e973e5b9",
"parentId": "19554",
"isLeaf": false,
"molecule": {
"id": "sa_ba130ac4475645f7e973e5b9",
"inchikey": "WTSDWGYREJGFSV-UHFFFAOYSA-N",
"smiles": "C=C(CI)COc1ccc(C(=O)OC)cc1C=O"
},
"smiles": "C=C(CI)COc1ccc(C(=O)OC)cc1C=O",
"reactionStepId": "sa_427ab6159f15c7f7082fa14a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_427ab6159f15c7f7082fa14a",
"reactionHash": "3cf11567f8a232c2d8ca3c63786e7fe5219a00d07c346e0e046e6ae0c4db6c1a"
},
"children": [
{
"id": "19556",
"routeId": "sa_2f4d1d9ef14a4e5203edc786",
"moleculeId": "sa_2fff8d55e5ea1db0898233ec",
"parentId": "19555",
"isLeaf": true,
"molecule": {
"id": "sa_2fff8d55e5ea1db0898233ec",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-M",
"smiles": "[I-]"
},
"smiles": "[I-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19557",
"routeId": "sa_2f4d1d9ef14a4e5203edc786",
"moleculeId": "sa_8fefe855ec99e50849c8af96",
"parentId": "19555",
"isLeaf": false,
"molecule": {
"id": "sa_8fefe855ec99e50849c8af96",
"inchikey": "ZIBRSWNTUVDBIK-UHFFFAOYSA-N",
"smiles": "C=C(CCl)COc1ccc(C(=O)OC)cc1C=O"
},
"smiles": "C=C(CCl)COc1ccc(C(=O)OC)cc1C=O",
"reactionStepId": "sa_bd94c82a88dcae789d0acbeb",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_bd94c82a88dcae789d0acbeb",
"reactionHash": "a8fc26eb93dd8febe5012b2fefd794c41426ca2ec1a10f69ef207f6db1616092"
},
"children": [
{
"id": "19558",
"routeId": "sa_2f4d1d9ef14a4e5203edc786",
"moleculeId": "sa_cac6899ac480b49423aae5bd",
"parentId": "19557",
"isLeaf": true,
"molecule": {
"id": "sa_cac6899ac480b49423aae5bd",
"inchikey": "ADSJCWKOKYOJSZ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(O)c(C=O)c1"
},
"smiles": "COC(=O)c1ccc(O)c(C=O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19559",
"routeId": "sa_2f4d1d9ef14a4e5203edc786",
"moleculeId": "sa_a209c24f437c587108efead4",
"parentId": "19557",
"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": "19560",
"routeId": "sa_2f4d1d9ef14a4e5203edc786",
"moleculeId": "sa_b301056e94cb5890f9491d0c",
"parentId": "19549",
"isLeaf": true,
"molecule": {
"id": "sa_b301056e94cb5890f9491d0c",
"inchikey": "XNNQFQFUQLJSQT-UHFFFAOYSA-N",
"smiles": "ClC(Cl)(Cl)Br"
},
"smiles": "ClC(Cl)(Cl)Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}