Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)C[C@@H](O)c3ccco3)sc21
InChiKey
SYZHDOIULHXBNL-OAQYLSRUSA-N
Route Content Hash
c86139b4e4196a466f86a409e66b614397dbcd04edd290dafd1d5adface4c256
Route Signature
bc5f2da92a2e84d184cf07e40c048a4538120702c6832d5e26d22d28cdea2bbe
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07or00kd5iddjhzms27h",
"signature": "bc5f2da92a2e84d184cf07e40c048a4538120702c6832d5e26d22d28cdea2bbe",
"contentHash": "c86139b4e4196a466f86a409e66b614397dbcd04edd290dafd1d5adface4c256",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07or00kc5idde0209ukm",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07572",
"moleculeId": "rokk11stm6hebx8ng3e0fhn9",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "rokk11stm6hebx8ng3e0fhn9",
"inchikey": "SYZHDOIULHXBNL-OAQYLSRUSA-N",
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)C[C@@H](O)c3ccco3)sc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07or00ke5iddtn16ubir",
"routeId": "cmisc07or00kd5iddjhzms27h",
"moleculeId": "rokk11stm6hebx8ng3e0fhn9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050049245A1;0393;232879\",\"rsmi\":\"Cl[CH2:23][c:22]1[s:21][c:20]2[n:3]([CH2:2][CH3:1])[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]3[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]3)[c:17](=[O:18])[c:19]2[cH:34]1.[NH:24]([CH3:25])[CH2:26][C@@H:27]([OH:28])[c:29]1[cH:30][cH:31][cH:32][o:33]1>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][CH2:2][n:3]1[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[c:17](=[O:18])[c:19]2[c:20]1[s:21][c:22]([CH2:23][N:24]([CH3:25])[CH2:26][C@@H:27]([OH:28])[c:29]1[cH:30][cH:31][cH:32][o:33]1)[cH:34]2\"}",
"molecule": {
"id": "rokk11stm6hebx8ng3e0fhn9",
"inchikey": "SYZHDOIULHXBNL-OAQYLSRUSA-N",
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)C[C@@H](O)c3ccco3)sc21"
},
"children": [
{
"id": "cmisc07or00kf5iddfrn7vh9c",
"routeId": "cmisc07or00kd5iddjhzms27h",
"moleculeId": "lw0nyh16m2uchedumzkwgmop",
"parentId": "cmisc07or00ke5iddtn16ubir",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050049245A1;0256;232829\",\"rsmi\":\"CS(=O)(=O)[Cl:24].O[CH2:23][c:22]1[s:21][c:20]2[n:3]([CH2:2][CH3:1])[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]3[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]3)[c:17](=[O:18])[c:19]2[cH:25]1>CN(C)C=O.Cc1cc(C)nc(C)c1.O>[CH3:1][CH2:2][n:3]1[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[c:17](=[O:18])[c:19]2[c:20]1[s:21][c:22]([CH2:23][Cl:24])[cH:25]2\"}",
"molecule": {
"id": "lw0nyh16m2uchedumzkwgmop",
"inchikey": "UPWNAMQTLQURGO-UHFFFAOYSA-N",
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCl)sc21"
},
"children": [
{
"id": "cmisc07os00kh5iddb7lhmeau",
"routeId": "cmisc07or00kd5iddjhzms27h",
"moleculeId": "ynw8ka1437j35egqdyg5q1ur",
"parentId": "cmisc07or00kf5iddfrn7vh9c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ynw8ka1437j35egqdyg5q1ur",
"inchikey": "RBNYNODMUZWWPT-UHFFFAOYSA-N",
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CO)sc21"
},
"children": []
},
{
"id": "cmisc07os00ki5iddpl7x9c1t",
"routeId": "cmisc07or00kd5iddjhzms27h",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc07or00kf5iddfrn7vh9c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc07os00kg5iddw64gwgis",
"routeId": "cmisc07or00kd5iddjhzms27h",
"moleculeId": "ab70qmznmtcx4es9b1yfp7ev",
"parentId": "cmisc07or00ke5iddtn16ubir",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050049245A1;0278;232836\",\"rsmi\":\"O=C1[N:2]([CH3:1])[CH2:3][C@H:4]([c:6]2[cH:7][cH:8][cH:9][o:10]2)[O:5]1>COC(C)(C)C.Cl.[K+].[Na+].O>[CH3:1][NH:2][CH2:3][C@@H:4]([OH:5])[c:6]1[cH:7][cH:8][cH:9][o:10]1\"}",
"molecule": {
"id": "ab70qmznmtcx4es9b1yfp7ev",
"inchikey": "PLZGRWOGYMZWLZ-ZCFIWIBFSA-N",
"smiles": "CNC[C@@H](O)c1ccco1"
},
"children": [
{
"id": "cmisc07os00kj5iddzk69ofl8",
"routeId": "cmisc07or00kd5iddjhzms27h",
"moleculeId": "s84uee7i7xpmc9lecstgyiwz",
"parentId": "cmisc07os00kg5iddw64gwgis",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s84uee7i7xpmc9lecstgyiwz",
"inchikey": "BKQZAGYYCYACKB-SSDOTTSWSA-N",
"smiles": "CN1C[C@H](c2ccco2)OC1=O"
},
"children": []
}
]
}
]
}
}