Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2cc1OC
InChiKey
MFOSWKWPZUQTOV-IXYNUQLISA-N
Route Signature
c763923e53419863795f89ead5c2d8a7103175d37560461681c07b2fa768ce8e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsxj00f0xvddbsolon5o",
"signature": "c763923e53419863795f89ead5c2d8a7103175d37560461681c07b2fa768ce8e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzsxj00ezxvdd6a515p72",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-036/190",
"moleculeId": "wgzp0g5e0rhv0pfp36wr4rdx",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "wgzp0g5e0rhv0pfp36wr4rdx",
"inchikey": "MFOSWKWPZUQTOV-IXYNUQLISA-N",
"smiles": "COc1cc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsxl00f1xvddhrcizto6",
"routeId": "cmisbzsxj00f0xvddbsolon5o",
"moleculeId": "wgzp0g5e0rhv0pfp36wr4rdx",
"parentId": null,
"reactionStepId": "d12675cglpug7a2xhd8s8tov",
"isLeaf": false,
"molecule": {
"id": "wgzp0g5e0rhv0pfp36wr4rdx",
"inchikey": "MFOSWKWPZUQTOV-IXYNUQLISA-N",
"smiles": "COc1cc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2cc1OC"
},
"reactionStep": {
"id": "d12675cglpug7a2xhd8s8tov",
"reactionHash": "1908453bbce951ae69cc2aeeab796326b99d79d94a8306fd994f53fc88ab1498",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxl00f2xvddj4eweirz",
"routeId": "cmisbzsxj00f0xvddbsolon5o",
"moleculeId": "ky2fvcxcfb3hm6jo8n9apfde",
"parentId": "cmisbzsxl00f1xvddhrcizto6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ky2fvcxcfb3hm6jo8n9apfde",
"inchikey": "HEWZVZIVELJPQZ-UHFFFAOYSA-N",
"smiles": "COC(C)(C)OC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsxl00f3xvdda48w5lju",
"routeId": "cmisbzsxj00f0xvddbsolon5o",
"moleculeId": "u5mdu9e0f5jmny7ghoo1j6rv",
"parentId": "cmisbzsxl00f1xvddhrcizto6",
"reactionStepId": "ij6zp64ge0sstko27qg2mdqk",
"isLeaf": false,
"molecule": {
"id": "u5mdu9e0f5jmny7ghoo1j6rv",
"inchikey": "PYOQDKQQJIKUDM-HKUMRIAESA-N",
"smiles": "COc1cc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1OC"
},
"reactionStep": {
"id": "ij6zp64ge0sstko27qg2mdqk",
"reactionHash": "51cebfe034ad50a530ae4f528ee5e746661220957bf1aa90c474383ee6a16f46",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxl00f4xvddb3aod2lo",
"routeId": "cmisbzsxj00f0xvddbsolon5o",
"moleculeId": "rvg3o0ls7046m6nkx7kfw8wa",
"parentId": "cmisbzsxl00f3xvdda48w5lju",
"reactionStepId": "z5l8kgn5vt9ae6w2bgsopdp0",
"isLeaf": false,
"molecule": {
"id": "rvg3o0ls7046m6nkx7kfw8wa",
"inchikey": "MIVLSCZAMJAKFJ-PBAMLIMUSA-N",
"smiles": "COc1cc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2cc1OC"
},
"reactionStep": {
"id": "z5l8kgn5vt9ae6w2bgsopdp0",
"reactionHash": "552d11cf94a2451bfc1dd54e511ab3a340659bf8ecd7f4fa257a1c87c1630d32",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxl00f5xvdd6vk4a2c2",
"routeId": "cmisbzsxj00f0xvddbsolon5o",
"moleculeId": "xl9wtj728ej869tft5x8481z",
"parentId": "cmisbzsxl00f4xvddb3aod2lo",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xl9wtj728ej869tft5x8481z",
"inchikey": "GCZABPLTDYVJMP-CBUXHAPBSA-N",
"smiles": "CC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsxl00f6xvdde5ixsndk",
"routeId": "cmisbzsxj00f0xvddbsolon5o",
"moleculeId": "r8ivy53aw3xv11y1987i8qqa",
"parentId": "cmisbzsxl00f4xvddb3aod2lo",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "r8ivy53aw3xv11y1987i8qqa",
"inchikey": "KWNQIIMVPSMYEM-UHFFFAOYSA-N",
"smiles": "COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}