Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@](C)(O)[C@H]3CC[C@H](C(=O)O)CC3)s2)c1
InChiKey
MGQSNNBKPWYKBK-UBMNLSNXSA-N
Route Signature
e345c2e4f4c4492caed162ca2065c8e6744ab63ae7e004872fa0705068eebdf4
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_975d585fe89b4a1779d319a7",
"signature": "e345c2e4f4c4492caed162ca2065c8e6744ab63ae7e004872fa0705068eebdf4",
"contentHash": "97a50783bf6021f031ba913ad33c855694f521e2e42a33229b6b5a485ea9a4ba",
"length": 3,
"isConvergent": true
},
"target": {
"id": "sa_adf53a7351689129e1971670",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-141/190",
"moleculeId": "sa_8ebcc48ea0fa56fea0de2698",
"smiles": "Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@](C)(O)[C@H]3CC[C@H](C(=O)O)CC3)s2)c1",
"routeLength": 3,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_8ebcc48ea0fa56fea0de2698",
"inchikey": "MGQSNNBKPWYKBK-UBMNLSNXSA-N",
"smiles": "Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@](C)(O)[C@H]3CC[C@H](C(=O)O)CC3)s2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19780",
"routeId": "sa_975d585fe89b4a1779d319a7",
"moleculeId": "sa_8ebcc48ea0fa56fea0de2698",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_8ebcc48ea0fa56fea0de2698",
"inchikey": "MGQSNNBKPWYKBK-UBMNLSNXSA-N",
"smiles": "Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@](C)(O)[C@H]3CC[C@H](C(=O)O)CC3)s2)c1"
},
"smiles": "Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@](C)(O)[C@H]3CC[C@H](C(=O)O)CC3)s2)c1",
"reactionStepId": "sa_ef169ecc456964f232a631b3",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_ef169ecc456964f232a631b3",
"reactionHash": "49c1b2a9aafd333801f5b737a09e44b307f708a30493d1882c9af836c61248a1"
},
"children": [
{
"id": "19781",
"routeId": "sa_975d585fe89b4a1779d319a7",
"moleculeId": "sa_2f70e037adfab2117d075e2e",
"parentId": "19780",
"isLeaf": false,
"molecule": {
"id": "sa_2f70e037adfab2117d075e2e",
"inchikey": "IJDWISWYDWEFBN-PUKXMHQZSA-N",
"smiles": "CCCCOC(=O)[C@H]1CC[C@H](C(C)(O)c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1"
},
"smiles": "CCCCOC(=O)[C@H]1CC[C@H](C(C)(O)c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1",
"reactionStepId": "sa_3a3368332fd97ea29de70487",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3a3368332fd97ea29de70487",
"reactionHash": "c344339b743523ba74d7f2ce65daef6db38c3fbc3345e35a48d4b2ab6016efd9"
},
"children": [
{
"id": "19782",
"routeId": "sa_975d585fe89b4a1779d319a7",
"moleculeId": "sa_6d66571f0806f2334d204bec",
"parentId": "19781",
"isLeaf": false,
"molecule": {
"id": "sa_6d66571f0806f2334d204bec",
"inchikey": "HUASEJWIDXNZRZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cncs2)c1"
},
"smiles": "Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cncs2)c1",
"reactionStepId": "sa_03f9b913b3415c8a0977ebbb",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_03f9b913b3415c8a0977ebbb",
"reactionHash": "466a0082384f694c200a11ee7194230cae9b623f9d325b14b60ed73e333a0ad3"
},
"children": [
{
"id": "19783",
"routeId": "sa_975d585fe89b4a1779d319a7",
"moleculeId": "sa_cef5de0f3ce603d5ca90a424",
"parentId": "19782",
"isLeaf": true,
"molecule": {
"id": "sa_cef5de0f3ce603d5ca90a424",
"inchikey": "DWUPYMSVAPQXMS-UHFFFAOYSA-N",
"smiles": "Brc1cncs1"
},
"smiles": "Brc1cncs1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19784",
"routeId": "sa_975d585fe89b4a1779d319a7",
"moleculeId": "sa_5c28fdd9bcc252ae631c42ca",
"parentId": "19782",
"isLeaf": true,
"molecule": {
"id": "sa_5c28fdd9bcc252ae631c42ca",
"inchikey": "NAOFLFFIGTWCPY-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(B2OC(C)(C)C(C)(C)O2)c1"
},
"smiles": "Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(B2OC(C)(C)C(C)(C)O2)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19785",
"routeId": "sa_975d585fe89b4a1779d319a7",
"moleculeId": "sa_806e072ff9b8d0f88394ea46",
"parentId": "19781",
"isLeaf": false,
"molecule": {
"id": "sa_806e072ff9b8d0f88394ea46",
"inchikey": "VMMAHBOAJLYGKQ-HAQNSBGRSA-N",
"smiles": "CCCCOC(=O)[C@H]1CC[C@H](C(C)=O)CC1"
},
"smiles": "CCCCOC(=O)[C@H]1CC[C@H](C(C)=O)CC1",
"reactionStepId": "sa_44b217111d114cec6dc2b4e7",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_44b217111d114cec6dc2b4e7",
"reactionHash": "417d61dd494f1cd07eb7b5045a27fdbbd8da9ed1a300f1be32debf3fd6d293d1"
},
"children": [
{
"id": "19786",
"routeId": "sa_975d585fe89b4a1779d319a7",
"moleculeId": "sa_e13682b425f63b45867b5d58",
"parentId": "19785",
"isLeaf": true,
"molecule": {
"id": "sa_e13682b425f63b45867b5d58",
"inchikey": "WBOSBXUVXRYGKG-MGCOHNPYSA-N",
"smiles": "CCCCOC(=O)[C@H]1CC[C@H](C(=O)O)CC1"
},
"smiles": "CCCCOC(=O)[C@H]1CC[C@H](C(=O)O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19787",
"routeId": "sa_975d585fe89b4a1779d319a7",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "19785",
"isLeaf": true,
"molecule": {
"id": "sa_e0b5e93d36242e79e81ef68c",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"smiles": "CN(C)C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}