Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)OC(C)(C)C)c3)n2)cc1OCc1ccccc1
InChiKey
PERQKFYTBOUXMP-UHFFFAOYSA-N
Route Content Hash
e7a2b0cedf73795cd8f577c83720a99ccbaa15a1a5f524241daf74fb9a92a3a9
Route Signature
39cb97d0f7272615811f705a3bfdb8b4a29c739220bcaf18bb5a350bc2d39597
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": "cmisc07ow00kz5iddb9xb8kpl",
"signature": "39cb97d0f7272615811f705a3bfdb8b4a29c739220bcaf18bb5a350bc2d39597",
"contentHash": "e7a2b0cedf73795cd8f577c83720a99ccbaa15a1a5f524241daf74fb9a92a3a9",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07ow00ky5iddc6kmncoi",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08316",
"moleculeId": "c41kq5m6mk1fdu83eqfqk57n",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "c41kq5m6mk1fdu83eqfqk57n",
"inchikey": "PERQKFYTBOUXMP-UHFFFAOYSA-N",
"smiles": "COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)OC(C)(C)C)c3)n2)cc1OCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07ow00l05iddfbdwpxyh",
"routeId": "cmisc07ow00kz5iddb9xb8kpl",
"moleculeId": "c41kq5m6mk1fdu83eqfqk57n",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150174128A1;0642;1709245\",\"rsmi\":\"Cl[c:19]1[n:20][cH:21][c:22]([F:23])[c:24]([NH:25][c:26]2[cH:27][cH:28][cH:29][c:30]([NH:31][C:32](=[O:33])[O:34][C:35]([CH3:36])([CH3:37])[CH3:38])[cH:39]2)[n:40]1.[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][c:17]([NH2:18])[cH:41][cH:42]1>CC(=O)O.CCCCCC.CCO.CCOC(C)=O.O>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][c:17]([NH:18][c:19]2[n:20][cH:21][c:22]([F:23])[c:24]([NH:25][c:26]3[cH:27][cH:28][cH:29][c:30]([NH:31][C:32](=[O:33])[O:34][C:35]([CH3:36])([CH3:37])[CH3:38])[cH:39]3)[n:40]2)[cH:41][cH:42]1\"}",
"molecule": {
"id": "c41kq5m6mk1fdu83eqfqk57n",
"inchikey": "PERQKFYTBOUXMP-UHFFFAOYSA-N",
"smiles": "COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)OC(C)(C)C)c3)n2)cc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc07ox00l15iddojfsrfue",
"routeId": "cmisc07ow00kz5iddb9xb8kpl",
"moleculeId": "j1m5zzl7ynjstdgfzig5q6p0",
"parentId": "cmisc07ow00l05iddfbdwpxyh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150174128A1;0714;1709287\",\"rsmi\":\"Cl[c:13]1[n:14][c:15]([Cl:16])[n:17][cH:18][c:19]1[F:20].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][c:11]([NH2:12])[cH:21][cH:22][cH:23]1>C1CCOC1.CCN(C(C)C)C(C)C>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][c:11]([NH:12][c:13]2[n:14][c:15]([Cl:16])[n:17][cH:18][c:19]2[F:20])[cH:21][cH:22][cH:23]1\"}",
"molecule": {
"id": "j1m5zzl7ynjstdgfzig5q6p0",
"inchikey": "IKWLSHDHFYDICV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1cccc(Nc2nc(Cl)ncc2F)c1"
},
"children": [
{
"id": "cmisc07ox00l35idd938yoniv",
"routeId": "cmisc07ow00kz5iddb9xb8kpl",
"moleculeId": "t88ubm41bu135jqjba6ibvuv",
"parentId": "cmisc07ox00l15iddojfsrfue",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t88ubm41bu135jqjba6ibvuv",
"inchikey": "IEUIEMIRUXSXCL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1cccc(N)c1"
},
"children": []
},
{
"id": "cmisc07ox00l45idd434kxdwt",
"routeId": "cmisc07ow00kz5iddb9xb8kpl",
"moleculeId": "ppyv33t3nnx361aftkp47umd",
"parentId": "cmisc07ox00l15iddojfsrfue",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ppyv33t3nnx361aftkp47umd",
"inchikey": "WHPFEQUEHBULBW-UHFFFAOYSA-N",
"smiles": "Fc1cnc(Cl)nc1Cl"
},
"children": []
}
]
},
{
"id": "cmisc07ox00l25idd51dwec1v",
"routeId": "cmisc07ow00kz5iddb9xb8kpl",
"moleculeId": "y6logsfykx026fgnalrpap4c",
"parentId": "cmisc07ow00l05iddfbdwpxyh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150174128A1;0641;1709244\",\"rsmi\":\"O=[N+:18]([O-])[c:17]1[cH:16][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:20][cH:19]1>CCCCCC.CCO.CCOC(C)=O.Cl[Sn]Cl.O.O=C(O)O.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][c:17]([NH2:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "y6logsfykx026fgnalrpap4c",
"inchikey": "JKIXSCPFZVJRDT-UHFFFAOYSA-N",
"smiles": "COCCOc1ccc(N)cc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc07ox00l55iddgfljp3r1",
"routeId": "cmisc07ow00kz5iddb9xb8kpl",
"moleculeId": "cuvn07pkk2b14kbue3knq107",
"parentId": "cmisc07ox00l25idd51dwec1v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cuvn07pkk2b14kbue3knq107",
"inchikey": "SFHORKDUCRNMGT-UHFFFAOYSA-N",
"smiles": "COCCOc1ccc([N+](=O)[O-])cc1OCc1ccccc1"
},
"children": []
}
]
}
]
}
}