Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1C(=O)CC2c1ccccc1
InChiKey
LLMJXDHSUYBEEG-UHFFFAOYSA-N
Route Content Hash
680c0988dd1bf89f7b0ba4c2631201bd9a91b469fb28b5106bd44289ed64cfe1
Route Signature
0f5564a3da5369a8a5ea73c79aaf4b670e71ef786a9c36808f7093667f719ae1
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a5x01187qddx8r9bchx",
"signature": "0f5564a3da5369a8a5ea73c79aaf4b670e71ef786a9c36808f7093667f719ae1",
"contentHash": "680c0988dd1bf89f7b0ba4c2631201bd9a91b469fb28b5106bd44289ed64cfe1",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a5x01177qdd220xxvv1",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09659",
"moleculeId": "z0vgozm3sejhygtysq3r9h5a",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "z0vgozm3sejhygtysq3r9h5a",
"inchikey": "LLMJXDHSUYBEEG-UHFFFAOYSA-N",
"smiles": "CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1C(=O)CC2c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a5y01197qddcpw8svlz",
"routeId": "cmisc0a5x01187qddx8r9bchx",
"moleculeId": "z0vgozm3sejhygtysq3r9h5a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110212937A1;1682;1100153\",\"rsmi\":\"Cl[c:5]1[n:4][c:3]([NH:2][CH3:1])[c:23]2[c:22]([n:21]1)[CH:27]([c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1)[CH2:26][C:24]2=[O:25].[NH2:6][c:7]1[cH:8][c:9]([O:10][CH3:11])[c:12](-[n:13]2[cH:14][n:15][c:16]([Cl:17])[cH:18]2)[cH:19][cH:20]1>C1CCOC1.O=S(=O)(O)O>[CH3:1][NH:2][c:3]1[n:4][c:5]([NH:6][c:7]2[cH:8][c:9]([O:10][CH3:11])[c:12](-[n:13]3[cH:14][n:15][c:16]([Cl:17])[cH:18]3)[cH:19][cH:20]2)[n:21][c:22]2[c:23]1[C:24](=[O:25])[CH2:26][CH:27]2[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1\"}",
"molecule": {
"id": "z0vgozm3sejhygtysq3r9h5a",
"inchikey": "LLMJXDHSUYBEEG-UHFFFAOYSA-N",
"smiles": "CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1C(=O)CC2c1ccccc1"
},
"children": [
{
"id": "cmisc0a5y011a7qdd19nxk0ou",
"routeId": "cmisc0a5x01187qddx8r9bchx",
"moleculeId": "jd2vlurqsly74p5h8bs98pum",
"parentId": "cmisc0a5y01197qddcpw8svlz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jd2vlurqsly74p5h8bs98pum",
"inchikey": "VDMWDLPJORHCHR-UHFFFAOYSA-N",
"smiles": "CNc1nc(Cl)nc2c1C(=O)CC2c1ccccc1"
},
"children": []
},
{
"id": "cmisc0a5y011b7qddxrarqh8g",
"routeId": "cmisc0a5x01187qddx8r9bchx",
"moleculeId": "jvis1t53y14ugh5h042ouuoj",
"parentId": "cmisc0a5y01197qddcpw8svlz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110212937A1;0180;1099957\",\"rsmi\":\"O=[N+:14]([O-])[c:13]1[cH:12][cH:11][c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[c:3]([O:2][CH3:1])[cH:15]1>CC(=O)O.CCO.O.[Fe].[Na+].O>[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[cH:11][cH:12][c:13]([NH2:14])[cH:15]1\"}",
"molecule": {
"id": "jvis1t53y14ugh5h042ouuoj",
"inchikey": "DJCLJGKHLXTVTR-UHFFFAOYSA-N",
"smiles": "COc1cc(N)ccc1-n1cnc(Cl)c1"
},
"children": [
{
"id": "cmisc0a5y011c7qddiy64ew2j",
"routeId": "cmisc0a5x01187qddx8r9bchx",
"moleculeId": "eunsobpqnakme96ywmqj2vyd",
"parentId": "cmisc0a5y011b7qddxrarqh8g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110212937A1;0178;1099956\",\"rsmi\":\"Cl[c:4]1[c:3]([O:2][CH3:1])[cH:17][c:13]([N+:14](=[O:15])[O-:16])[cH:12][cH:11]1.[nH:5]1[cH:6][n:7][c:8]([Cl:9])[cH:10]1>CS(C)=O.O.[K+].O>[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17]1\"}",
"molecule": {
"id": "eunsobpqnakme96ywmqj2vyd",
"inchikey": "LMWVWQBLGRMPCY-UHFFFAOYSA-N",
"smiles": "COc1cc([N+](=O)[O-])ccc1-n1cnc(Cl)c1"
},
"children": [
{
"id": "cmisc0a5y011d7qddhds20pvz",
"routeId": "cmisc0a5x01187qddx8r9bchx",
"moleculeId": "ybcqv5mu8n0d3gyfldb9nite",
"parentId": "cmisc0a5y011c7qddiy64ew2j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ybcqv5mu8n0d3gyfldb9nite",
"inchikey": "JXIJUAWSDBACEB-UHFFFAOYSA-N",
"smiles": "COc1cc([N+](=O)[O-])ccc1Cl"
},
"children": []
},
{
"id": "cmisc0a5y011e7qdd3y83omzt",
"routeId": "cmisc0a5x01187qddx8r9bchx",
"moleculeId": "hjh8lp63uamqfa4idk8tr0bq",
"parentId": "cmisc0a5y011c7qddiy64ew2j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hjh8lp63uamqfa4idk8tr0bq",
"inchikey": "BQRBAXFOPZRMCU-UHFFFAOYSA-N",
"smiles": "Clc1cnc[nH]1"
},
"children": []
}
]
}
]
}
]
}
}