Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc2c(c1)C=CC(=CCl)CO2
InChiKey
PXVCMOXMOGSJLC-UHFFFAOYSA-N
Route Signature
1b2b4331a43a1b3938a201a4e7836916fa6aac27cec5fe263bad98a9d1fb7f0e
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c63070d6f3a18a64934f4435",
"signature": "1b2b4331a43a1b3938a201a4e7836916fa6aac27cec5fe263bad98a9d1fb7f0e",
"contentHash": "3baa6961a1e4d86234cfe1835167c4c04238b58e98e9f02abe0a459cc8410b2e",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_1171a0c4c355d9740e8cf0a1",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-087/190",
"moleculeId": "sa_dd4b5cb160e9f5f514948cb5",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=CCl)CO2",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_dd4b5cb160e9f5f514948cb5",
"inchikey": "PXVCMOXMOGSJLC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=CCl)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19111",
"routeId": "sa_c63070d6f3a18a64934f4435",
"moleculeId": "sa_dd4b5cb160e9f5f514948cb5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_dd4b5cb160e9f5f514948cb5",
"inchikey": "PXVCMOXMOGSJLC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=CCl)CO2"
},
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=CCl)CO2",
"reactionStepId": "sa_d1d80472b1994895092b569f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d1d80472b1994895092b569f",
"reactionHash": "8bffef85a25064f26ae348d179d7ebe51d4e579f95430025437992bc25a214cd"
},
"children": [
{
"id": "19112",
"routeId": "sa_c63070d6f3a18a64934f4435",
"moleculeId": "sa_88d3032f9d680c658ee1dd66",
"parentId": "19111",
"isLeaf": true,
"molecule": {
"id": "sa_88d3032f9d680c658ee1dd66",
"inchikey": "JRICKEFXPGZPFZ-UHFFFAOYSA-N",
"smiles": "ClC[P+](c1ccccc1)(c1ccccc1)c1ccccc1"
},
"smiles": "ClC[P+](c1ccccc1)(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19113",
"routeId": "sa_c63070d6f3a18a64934f4435",
"moleculeId": "sa_df2a4cfee851e36a499e919a",
"parentId": "19111",
"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": "19114",
"routeId": "sa_c63070d6f3a18a64934f4435",
"moleculeId": "sa_3cf648811c3bf5e060c6224b",
"parentId": "19113",
"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": "19115",
"routeId": "sa_c63070d6f3a18a64934f4435",
"moleculeId": "sa_339f109b29d21e95632a74f6",
"parentId": "19114",
"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": "19116",
"routeId": "sa_c63070d6f3a18a64934f4435",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "19114",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19117",
"routeId": "sa_c63070d6f3a18a64934f4435",
"moleculeId": "sa_132d41be49c657407fee52d6",
"parentId": "19114",
"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": "19118",
"routeId": "sa_c63070d6f3a18a64934f4435",
"moleculeId": "sa_ba130ac4475645f7e973e5b9",
"parentId": "19117",
"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": "19119",
"routeId": "sa_c63070d6f3a18a64934f4435",
"moleculeId": "sa_2fff8d55e5ea1db0898233ec",
"parentId": "19118",
"isLeaf": true,
"molecule": {
"id": "sa_2fff8d55e5ea1db0898233ec",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-M",
"smiles": "[I-]"
},
"smiles": "[I-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19120",
"routeId": "sa_c63070d6f3a18a64934f4435",
"moleculeId": "sa_8fefe855ec99e50849c8af96",
"parentId": "19118",
"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": "19121",
"routeId": "sa_c63070d6f3a18a64934f4435",
"moleculeId": "sa_cac6899ac480b49423aae5bd",
"parentId": "19120",
"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": "19122",
"routeId": "sa_c63070d6f3a18a64934f4435",
"moleculeId": "sa_a209c24f437c587108efead4",
"parentId": "19120",
"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": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}