Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(-c2nn3c(c2-c2ccnc4cc(C(=O)NC(C)(C)CNC(=O)OC(C)(C)C)ccc24)CCC3)n1
InChiKey
JOUYMUHQQRFNQR-UHFFFAOYSA-N
Route Content Hash
99af12e3e3ca06d8dcc774b8081b4403b8b4b5888ddec276917480de39deb953
Route Signature
c82f16d27b3e132e430ed65d857fb3ca84ddf8a45b55619efb00d737b9b8b627
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": "cmisc07mn00d55iddj0nc59xf",
"signature": "c82f16d27b3e132e430ed65d857fb3ca84ddf8a45b55619efb00d737b9b8b627",
"contentHash": "99af12e3e3ca06d8dcc774b8081b4403b8b4b5888ddec276917480de39deb953",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07mm00d45iddrtxullq9",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02977",
"moleculeId": "z0spl42qgzdpl85zgwi4czh4",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "z0spl42qgzdpl85zgwi4czh4",
"inchikey": "JOUYMUHQQRFNQR-UHFFFAOYSA-N",
"smiles": "Cc1cccc(-c2nn3c(c2-c2ccnc4cc(C(=O)NC(C)(C)CNC(=O)OC(C)(C)C)ccc24)CCC3)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07mn00d65iddmt6rvd73",
"routeId": "cmisc07mn00d55iddj0nc59xf",
"moleculeId": "z0spl42qgzdpl85zgwi4czh4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040106604A1;0706;159583\",\"rsmi\":\"O[C:22]([c:21]1[cH:20][c:19]2[n:18][cH:17][cH:16][c:15](-[c:14]3[c:7](-[c:6]4[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:40]4)[n:8][n:9]4[c:13]3[CH2:12][CH2:11][CH2:10]4)[c:39]2[cH:38][cH:37]1)=[O:23].[NH2:24][C:25]([CH3:26])([CH3:27])[CH2:28][NH:29][C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36]>CCN(C(C)C)C(C)C.ClCCCl.ClCCl.On1nnc2ccccc21>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6](-[c:7]2[n:8][n:9]3[c:13]([c:14]2-[c:15]2[cH:16][cH:17][n:18][c:19]4[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]([CH3:26])([CH3:27])[CH2:28][NH:29][C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])[cH:37][cH:38][c:39]24)[CH2:12][CH2:11][CH2:10]3)[n:40]1\"}",
"molecule": {
"id": "z0spl42qgzdpl85zgwi4czh4",
"inchikey": "JOUYMUHQQRFNQR-UHFFFAOYSA-N",
"smiles": "Cc1cccc(-c2nn3c(c2-c2ccnc4cc(C(=O)NC(C)(C)CNC(=O)OC(C)(C)C)ccc24)CCC3)n1"
},
"children": [
{
"id": "cmisc07mn00d75iddlouxk6m8",
"routeId": "cmisc07mn00d55iddj0nc59xf",
"moleculeId": "b1ye95bozmdq2uqz4pfjz3d0",
"parentId": "cmisc07mn00d65iddmt6rvd73",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040106604A1;0526;159532\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13].[CH3:1][C:2]([CH3:3])([NH2:4])[CH2:5][NH2:6]>C1COCCO1>[CH3:1][C:2]([CH3:3])([NH2:4])[CH2:5][NH:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13]\"}",
"molecule": {
"id": "b1ye95bozmdq2uqz4pfjz3d0",
"inchikey": "KCBBEHBEAPOBSC-UHFFFAOYSA-N",
"smiles": "CC(C)(N)CNC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc07mo00d95iddldrx92cj",
"routeId": "cmisc07mn00d55iddj0nc59xf",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc07mn00d75iddlouxk6m8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc07mo00da5iddxew993jg",
"routeId": "cmisc07mn00d55iddj0nc59xf",
"moleculeId": "i8uo6tfq2i1ofdd84kii0995",
"parentId": "cmisc07mn00d75iddlouxk6m8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i8uo6tfq2i1ofdd84kii0995",
"inchikey": "OPCJOXGBLDJWRM-UHFFFAOYSA-N",
"smiles": "CC(C)(N)CN"
},
"children": []
}
]
},
{
"id": "cmisc07mn00d85idda1zhsd7k",
"routeId": "cmisc07mn00d55iddj0nc59xf",
"moleculeId": "bjnxh5cc4umvam1xg8wb5nlu",
"parentId": "cmisc07mn00d65iddmt6rvd73",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040106604A1;0762;159597\",\"rsmi\":\"CC[O:24][C:22]([c:21]1[cH:20][c:19]2[n:18][cH:17][cH:16][c:15](-[c:14]3[c:7](-[c:6]4[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:28]4)[n:8][n:9]4[c:13]3[CH2:12][CH2:11][CH2:10]4)[c:27]2[cH:26][cH:25]1)=[O:23]>CO.[Li+].O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6](-[c:7]2[n:8][n:9]3[c:13]([c:14]2-[c:15]2[cH:16][cH:17][n:18][c:19]4[cH:20][c:21]([C:22](=[O:23])[OH:24])[cH:25][cH:26][c:27]24)[CH2:12][CH2:11][CH2:10]3)[n:28]1\"}",
"molecule": {
"id": "bjnxh5cc4umvam1xg8wb5nlu",
"inchikey": "RHLRQCJZAXAGML-UHFFFAOYSA-N",
"smiles": "Cc1cccc(-c2nn3c(c2-c2ccnc4cc(C(=O)O)ccc24)CCC3)n1"
},
"children": [
{
"id": "cmisc07mo00db5idddnriv5a2",
"routeId": "cmisc07mn00d55iddj0nc59xf",
"moleculeId": "lfkykwlekava3d3n0jwmem7w",
"parentId": "cmisc07mn00d85idda1zhsd7k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lfkykwlekava3d3n0jwmem7w",
"inchikey": "VSSBEFLNRJBGFH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc2c(-c3c(-c4cccc(C)n4)nn4c3CCC4)ccnc2c1"
},
"children": []
}
]
}
]
}
}