Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1
InChiKey
WBSRKIBZUNHAJK-MSOLQXFVSA-N
Route Content Hash
bc8e92bb6a14fc30dc5739ea206d8c00ee4663c0e481bb29e5a59c6759626de5
Route Signature
ebabc870e3ba7d3525a7a862ffb90a0df8fe0b9baf4846d3a4470dd24b6b3a73
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": "cmisbzwp60044zfdduc8usj3g",
"signature": "ebabc870e3ba7d3525a7a862ffb90a0df8fe0b9baf4846d3a4470dd24b6b3a73",
"contentHash": "bc8e92bb6a14fc30dc5739ea206d8c00ee4663c0e481bb29e5a59c6759626de5",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc0fo4004sbodd4l8vc55i",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-06273",
"moleculeId": "oqtnsi08jpf87q6q39srfks1",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "oqtnsi08jpf87q6q39srfks1",
"inchikey": "WBSRKIBZUNHAJK-MSOLQXFVSA-N",
"smiles": "CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwp60045zfddarr8hxai",
"routeId": "cmisbzwp60044zfdduc8usj3g",
"moleculeId": "oqtnsi08jpf87q6q39srfks1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130053412A1;0381;1339331\",\"rsmi\":\"O[C:10]([C@@H:9]1[CH2:8][CH2:7][C@H:6]([NH:5][C:3]([CH2:2][CH3:1])=[O:4])[CH2:30]1)=[O:11].[NH:12]([CH3:13])[c:14]1[cH:15][cH:16][c:17](-[c:18]2[n:19][c:20]3[c:21]([cH:22][cH:23][cH:24][cH:25]3)[n:26]2[CH3:27])[cH:28][cH:29]1>C1CCOC1.CC(C)=C(Cl)N(C)C.Cc1cc(C)nc(C)c1.ClCCl>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][C@H:6]1[CH2:7][CH2:8][C@@H:9]([C:10](=[O:11])[N:12]([CH3:13])[c:14]2[cH:15][cH:16][c:17](-[c:18]3[n:19][c:20]4[c:21]([cH:22][cH:23][cH:24][cH:25]4)[n:26]3[CH3:27])[cH:28][cH:29]2)[CH2:30]1\"}",
"molecule": {
"id": "oqtnsi08jpf87q6q39srfks1",
"inchikey": "WBSRKIBZUNHAJK-MSOLQXFVSA-N",
"smiles": "CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1"
},
"children": [
{
"id": "cmisbzwp70046zfddsjyqb97w",
"routeId": "cmisbzwp60044zfdduc8usj3g",
"moleculeId": "fwj9vvjnrshbyc451qqi7x75",
"parentId": "cmisbzwp60045zfddarr8hxai",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130053412A1;0220;1339325\",\"rsmi\":\"Cl[C:3]([CH2:2][CH3:1])=[O:4].[NH2:5][C@H:6]1[CH2:7][CH2:8][C@@H:9]([C:10](=[O:11])[OH:12])[CH2:13]1>C1CCOC1.[Na+].O>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][C@H:6]1[CH2:7][CH2:8][C@@H:9]([C:10](=[O:11])[OH:12])[CH2:13]1\"}",
"molecule": {
"id": "fwj9vvjnrshbyc451qqi7x75",
"inchikey": "MBVSUQVIOMFOBI-RQJHMYQMSA-N",
"smiles": "CCC(=O)N[C@H]1CC[C@@H](C(=O)O)C1"
},
"children": [
{
"id": "cmisbzwp70048zfddx6kpdsqb",
"routeId": "cmisbzwp60044zfdduc8usj3g",
"moleculeId": "n8tlc2fta7kfssz5h3hsvil8",
"parentId": "cmisbzwp70046zfddsjyqb97w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n8tlc2fta7kfssz5h3hsvil8",
"inchikey": "RZWZRACFZGVKFM-UHFFFAOYSA-N",
"smiles": "CCC(=O)Cl"
},
"children": []
},
{
"id": "cmisbzwp70049zfddmrus7c2d",
"routeId": "cmisbzwp60044zfdduc8usj3g",
"moleculeId": "uhdnxrie1u780rw1g6n1gmzj",
"parentId": "cmisbzwp70046zfddsjyqb97w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uhdnxrie1u780rw1g6n1gmzj",
"inchikey": "MLLSSTJTARJLHK-UHNVWZDZSA-N",
"smiles": "N[C@H]1CC[C@@H](C(=O)O)C1"
},
"children": []
}
]
},
{
"id": "cmisbzwp70047zfddcqdhhb7e",
"routeId": "cmisbzwp60044zfdduc8usj3g",
"moleculeId": "hxfc04gq1xtfk9odb0zhlyi7",
"parentId": "cmisbzwp60045zfddarr8hxai",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130053412A1;0211;1339324\",\"rsmi\":\"O=[C:7](O)[c:6]1[cH:5][cH:4][c:3]([NH:2][CH3:1])[cH:18][cH:17]1.[NH2:8][c:9]1[c:10]([NH:15][CH3:16])[cH:11][cH:12][cH:13][cH:14]1>O.[Na+].O>[CH3:1][NH:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][c:9]3[c:10]([cH:11][cH:12][cH:13][cH:14]3)[n:15]2[CH3:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "hxfc04gq1xtfk9odb0zhlyi7",
"inchikey": "HXQKUMRNILWPMG-UHFFFAOYSA-N",
"smiles": "CNc1ccc(-c2nc3ccccc3n2C)cc1"
},
"children": [
{
"id": "cmisbzwp7004azfddoaea5l38",
"routeId": "cmisbzwp60044zfdduc8usj3g",
"moleculeId": "ic0irj19fbfehzzash207wpz",
"parentId": "cmisbzwp70047zfddcqdhhb7e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ic0irj19fbfehzzash207wpz",
"inchikey": "ZVIDMSBTYRSMAR-UHFFFAOYSA-N",
"smiles": "CNc1ccc(C(=O)O)cc1"
},
"children": []
},
{
"id": "cmisbzwp7004bzfddoi89bv20",
"routeId": "cmisbzwp60044zfdduc8usj3g",
"moleculeId": "c5q3w5nqgdep445yrd38w8n2",
"parentId": "cmisbzwp70047zfddcqdhhb7e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c5q3w5nqgdep445yrd38w8n2",
"inchikey": "RPKCLSMBVQLWIN-UHFFFAOYSA-N",
"smiles": "CNc1ccccc1N"
},
"children": []
}
]
}
]
}
}