Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cccc(-c2ccc(Cc3cc(Br)ccc3F)s2)c1
InChiKey
PFHMNRPDCWNTKR-UHFFFAOYSA-N
Route Signature
f3d9f904e06f43cbce7938979502ceab4d23ed76fb262637917b5ac7521335ce
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_fb4eb2fd56842504d34ec8ce",
"signature": "f3d9f904e06f43cbce7938979502ceab4d23ed76fb262637917b5ac7521335ce",
"contentHash": "9fb6c27a363f25ea545eaa926a2b98812427d634fc33b0e3ed11b288895b9e91",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_20af21ce7ff35464b64faa54",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08445",
"moleculeId": "sa_b17d8284d2a39e9029184cd9",
"smiles": "CCOc1cccc(-c2ccc(Cc3cc(Br)ccc3F)s2)c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b17d8284d2a39e9029184cd9",
"inchikey": "PFHMNRPDCWNTKR-UHFFFAOYSA-N",
"smiles": "CCOc1cccc(-c2ccc(Cc3cc(Br)ccc3F)s2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16417",
"routeId": "sa_fb4eb2fd56842504d34ec8ce",
"moleculeId": "sa_b17d8284d2a39e9029184cd9",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b17d8284d2a39e9029184cd9",
"inchikey": "PFHMNRPDCWNTKR-UHFFFAOYSA-N",
"smiles": "CCOc1cccc(-c2ccc(Cc3cc(Br)ccc3F)s2)c1"
},
"smiles": "CCOc1cccc(-c2ccc(Cc3cc(Br)ccc3F)s2)c1",
"reactionStepId": "sa_c81ad287c21c33b5c4fc7d89",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050233988A1;0563;290901\",\"rsmi\":\"O=[CH:13][c:14]1[c:15]([F:16])[cH:17][cH:18][c:19]([Br:20])[cH:21]1.[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][cH:7][c:8](-[c:9]2[cH:10][cH:11][cH:12][s:22]2)[cH:23]1>>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][cH:7][c:8](-[c:9]2[cH:10][cH:11][c:12]([CH2:13][c:14]3[c:15]([F:16])[cH:17][cH:18][c:19]([Br:20])[cH:21]3)[s:22]2)[cH:23]1\"},\"mapped_reaction_smiles\":\"O=[CH:13][c:14]1[c:15]([F:16])[cH:17][cH:18][c:19]([Br:20])[cH:21]1.[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][cH:7][c:8](-[c:9]2[cH:10][cH:11][cH:12][s:22]2)[cH:23]1>>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][cH:7][c:8](-[c:9]2[cH:10][cH:11][c:12]([CH2:13][c:14]3[c:15]([F:16])[cH:17][cH:18][c:19]([Br:20])[cH:21]3)[s:22]2)[cH:23]1\"}",
"reactionStep": {
"id": "sa_c81ad287c21c33b5c4fc7d89",
"reactionHash": "c542e3e34a579a955a909ccb77ad81c9f7b9721328300c493e88bff5473b3346"
},
"children": [
{
"id": "16418",
"routeId": "sa_fb4eb2fd56842504d34ec8ce",
"moleculeId": "sa_7e8d1fe967aa507148482f71",
"parentId": "16417",
"isLeaf": false,
"molecule": {
"id": "sa_7e8d1fe967aa507148482f71",
"inchikey": "LGZQONKICPXUTG-UHFFFAOYSA-N",
"smiles": "CCOc1cccc(-c2cccs2)c1"
},
"smiles": "CCOc1cccc(-c2cccs2)c1",
"reactionStepId": "sa_6d9bb14cb3f4f733401879fa",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050233988A1;0553;290892\",\"rsmi\":\"Br[c:9]1[cH:10][cH:11][cH:12][s:13]1.OB(O)[c:8]1[cH:7][cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[cH:14]1>>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][cH:7][c:8](-[c:9]2[cH:10][cH:11][cH:12][s:13]2)[cH:14]1\"},\"mapped_reaction_smiles\":\"Br[c:9]1[cH:10][cH:11][cH:12][s:13]1.OB(O)[c:8]1[cH:7][cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[cH:14]1>>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][cH:7][c:8](-[c:9]2[cH:10][cH:11][cH:12][s:13]2)[cH:14]1\"}",
"reactionStep": {
"id": "sa_6d9bb14cb3f4f733401879fa",
"reactionHash": "a5747e3b11eefd746d67b6dbff99cdf4b335e9c6cf21fce8bdae648fdccb0e02"
},
"children": [
{
"id": "16419",
"routeId": "sa_fb4eb2fd56842504d34ec8ce",
"moleculeId": "sa_8972a900679c1976deadee7b",
"parentId": "16418",
"isLeaf": true,
"molecule": {
"id": "sa_8972a900679c1976deadee7b",
"inchikey": "CHCWUTJYLUBETR-UHFFFAOYSA-N",
"smiles": "CCOc1cccc(B(O)O)c1"
},
"smiles": "CCOc1cccc(B(O)O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16420",
"routeId": "sa_fb4eb2fd56842504d34ec8ce",
"moleculeId": "sa_a4ee436c64cb1d9b8eb4ba36",
"parentId": "16418",
"isLeaf": true,
"molecule": {
"id": "sa_a4ee436c64cb1d9b8eb4ba36",
"inchikey": "TUCRZHGAIRVWTI-UHFFFAOYSA-N",
"smiles": "Brc1cccs1"
},
"smiles": "Brc1cccs1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16421",
"routeId": "sa_fb4eb2fd56842504d34ec8ce",
"moleculeId": "sa_0e854d6578764cb07cc1effb",
"parentId": "16417",
"isLeaf": true,
"molecule": {
"id": "sa_0e854d6578764cb07cc1effb",
"inchikey": "MMFGGDVQLQQQRX-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(Br)ccc1F"
},
"smiles": "O=Cc1cc(Br)ccc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}