Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3ccsc23)n[nH]1
InChiKey
KMGOZFHHFVEAQE-UHFFFAOYSA-N
Route Content Hash
3a80c4c9a9de0cd5f920539c38d106a2d308c0d5789c048b52898a5944a4b269
Route Signature
610a216849e2247d0a48477866a90766d8579dfe6ee39f7892b31942247c7621
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc006201x419dd6wumknvp",
"signature": "610a216849e2247d0a48477866a90766d8579dfe6ee39f7892b31942247c7621",
"contentHash": "3a80c4c9a9de0cd5f920539c38d106a2d308c0d5789c048b52898a5944a4b269",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d040171a8dd9tnchdhw",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03332",
"moleculeId": "jovvimcqj09yzn1cfghgspgj",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jovvimcqj09yzn1cfghgspgj",
"inchikey": "KMGOZFHHFVEAQE-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3ccsc23)n[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc006301x519ddkqgaqjb6",
"routeId": "cmisc006201x419dd6wumknvp",
"moleculeId": "jovvimcqj09yzn1cfghgspgj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317045A1;0608;1454204\",\"rsmi\":\"Cl[c:6]1[n:7][c:8]([C:9]([F:10])([F:11])[c:12]2[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]2)[n:19][c:20]2[c:21]1[s:22][cH:23][cH:24]2.[CH3:1][c:2]1[cH:3][c:4]([NH2:5])[n:25][nH:26]1>C1COCCO1.CN(C)C=O.O>[CH3:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][c:8]([C:9]([F:10])([F:11])[c:12]3[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]3)[n:19][c:20]3[c:21]2[s:22][cH:23][cH:24]3)[n:25][nH:26]1\"}",
"molecule": {
"id": "jovvimcqj09yzn1cfghgspgj",
"inchikey": "KMGOZFHHFVEAQE-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3ccsc23)n[nH]1"
},
"children": [
{
"id": "cmisc006301x619dd32mr1fr1",
"routeId": "cmisc006201x419dd6wumknvp",
"moleculeId": "q7g584ivlhd2cqnhkhz69b9x",
"parentId": "cmisc006301x519ddkqgaqjb6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q7g584ivlhd2cqnhkhz69b9x",
"inchikey": "FYTLHYRDGXRYEY-UHFFFAOYSA-N",
"smiles": "Cc1cc(N)[nH]n1"
},
"children": []
},
{
"id": "cmisc006301x719ddngzgkykk",
"routeId": "cmisc006201x419dd6wumknvp",
"moleculeId": "hqols9cwsoa800858lah2rzu",
"parentId": "cmisc006301x519ddkqgaqjb6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317045A1;0607;1454203\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:17].O[c:16]1[c:12]2[c:11]([n:10][c:9]([C:6]([c:5]3[cH:4][cH:3][c:2]([F:1])[cH:20][cH:19]3)([F:7])[F:8])[n:18]1)[cH:15][cH:14][s:13]2>>[F:1][c:2]1[cH:3][cH:4][c:5]([C:6]([F:7])([F:8])[c:9]2[n:10][c:11]3[c:12]([s:13][cH:14][cH:15]3)[c:16]([Cl:17])[n:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "hqols9cwsoa800858lah2rzu",
"inchikey": "KOFOWWFNWVKZSE-UHFFFAOYSA-N",
"smiles": "Fc1ccc(C(F)(F)c2nc(Cl)c3sccc3n2)cc1"
},
"children": [
{
"id": "cmisc006301x819dd85btra7z",
"routeId": "cmisc006201x419dd6wumknvp",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc006301x719ddngzgkykk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
},
{
"id": "cmisc006301x919dd4cdbi3le",
"routeId": "cmisc006201x419dd6wumknvp",
"moleculeId": "vfhoixqmyulfdwcz8b6k5pgh",
"parentId": "cmisc006301x719ddngzgkykk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317045A1;0606;1454202\",\"rsmi\":\"O=[C:4]([C:5]([F:6])([F:7])[c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1)[NH:15][c:16]1[c:17]([C:2](=[O:1])[NH2:3])[s:18][cH:19][cH:20]1>CC(=O)O.CC(=O)OC(C)=O>[OH:1][c:2]1[n:3][c:4]([C:5]([F:6])([F:7])[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[n:15][c:16]2[c:17]1[s:18][cH:19][cH:20]2\"}",
"molecule": {
"id": "vfhoixqmyulfdwcz8b6k5pgh",
"inchikey": "JRNJAJQIMULKCP-UHFFFAOYSA-N",
"smiles": "Oc1nc(C(F)(F)c2ccc(F)cc2)nc2ccsc12"
},
"children": [
{
"id": "cmisc006301xa19dd7yys4wmh",
"routeId": "cmisc006201x419dd6wumknvp",
"moleculeId": "m9ttniu3x0yg85stulb8bweh",
"parentId": "cmisc006301x919dd4cdbi3le",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317045A1;0605;1454201\",\"rsmi\":\"O[C:7](=[O:8])[C:9]([F:10])([F:11])[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1.[NH2:1][C:2](=[O:3])[c:4]1[c:5]([NH2:6])[cH:19][cH:20][s:21]1>CN(C)C=O.c1ccncc1>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([NH:6][C:7](=[O:8])[C:9]([F:10])([F:11])[c:12]2[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]2)[cH:19][cH:20][s:21]1\"}",
"molecule": {
"id": "m9ttniu3x0yg85stulb8bweh",
"inchikey": "DHSMURGPVAALLB-UHFFFAOYSA-N",
"smiles": "NC(=O)c1sccc1NC(=O)C(F)(F)c1ccc(F)cc1"
},
"children": [
{
"id": "cmisc006301xb19dd4sadjvg1",
"routeId": "cmisc006201x419dd6wumknvp",
"moleculeId": "jw9el56y2fkf94h7sn8wneje",
"parentId": "cmisc006301xa19dd7yys4wmh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BKDZTJNNXCNSCK-UHFFFAOYSA-N",
"smiles": "N=C(O)c1sccc1N"
},
"children": []
},
{
"id": "cmisc006301xc19ddyfuial2d",
"routeId": "cmisc006201x419dd6wumknvp",
"moleculeId": "ausqrnyzss29vfbuwact4z0l",
"parentId": "cmisc006301xa19dd7yys4wmh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ausqrnyzss29vfbuwact4z0l",
"inchikey": "POBKFWBINPQWMW-UHFFFAOYSA-N",
"smiles": "O=C(O)C(F)(F)c1ccc(F)cc1"
},
"children": []
}
]
}
]
}
]
}
]
}
}