Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NCCCCC(=O)ON1C(=O)CCC1=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChiKey
GDGAAKCUOQETJA-DCGLDWPTSA-N
Route Content Hash
2fe9a6ec3db0e4d8480e238c3994060de42fed9def3c8778690836a98a336475
Route Signature
839ff6b384bbcc11f6c55dc9c8a0adc991ce7aee207d5a35b904eaf80cb5d430
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": "cmisc0a82019b7qddlriel6lm",
"signature": "839ff6b384bbcc11f6c55dc9c8a0adc991ce7aee207d5a35b904eaf80cb5d430",
"contentHash": "2fe9a6ec3db0e4d8480e238c3994060de42fed9def3c8778690836a98a336475",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a82019a7qddo9genpiq",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09296",
"moleculeId": "r01dslzjc6e2sc8p95nitkek",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "r01dslzjc6e2sc8p95nitkek",
"inchikey": "GDGAAKCUOQETJA-DCGLDWPTSA-N",
"smiles": "O=C(NCCCCC(=O)ON1C(=O)CCC1=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a82019c7qddvu3aln3m",
"routeId": "cmisc0a82019b7qddlriel6lm",
"moleculeId": "r01dslzjc6e2sc8p95nitkek",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130190268A1;0120;1396396\",\"rsmi\":\"O[C:8]([CH2:7][CH2:6][CH2:5][CH2:4][NH:3][C:2](=[O:1])[NH:18][CH2:19][CH2:20][CH2:21][CH2:22][C@@H:23]1[S:24][CH2:25][C@@H:26]2[NH:27][C:28](=[O:29])[NH:30][C@H:31]12)=[O:9].[OH:10][N:11]1[C:12](=[O:13])[CH2:14][CH2:15][C:16]1=[O:17]>CCN(CC)CC.CCOC(=O)Cl.CN(C)C=O>[O:1]=[C:2]([NH:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[O:10][N:11]1[C:12](=[O:13])[CH2:14][CH2:15][C:16]1=[O:17])[NH:18][CH2:19][CH2:20][CH2:21][CH2:22][C@@H:23]1[S:24][CH2:25][C@@H:26]2[NH:27][C:28](=[O:29])[NH:30][C@H:31]12\"}",
"molecule": {
"id": "r01dslzjc6e2sc8p95nitkek",
"inchikey": "GDGAAKCUOQETJA-DCGLDWPTSA-N",
"smiles": "O=C(NCCCCC(=O)ON1C(=O)CCC1=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21"
},
"children": [
{
"id": "cmisc0a82019d7qdd6nai8m96",
"routeId": "cmisc0a82019b7qddlriel6lm",
"moleculeId": "vs3yqrbisb5d5kqjhcgag1vy",
"parentId": "cmisc0a82019c7qddvu3aln3m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130190268A1;0118;1396395\",\"rsmi\":\"CC(C)(C)[O:3][C:2](=[O:1])[CH2:4][CH2:5][CH2:6][CH2:7][NH:8][C:9](=[O:10])[NH:11][CH2:12][CH2:13][CH2:14][CH2:15][C@@H:16]1[S:17][CH2:18][C@@H:19]2[NH:20][C:21](=[O:22])[NH:23][C@H:24]12>O=CO>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][CH2:7][NH:8][C:9](=[O:10])[NH:11][CH2:12][CH2:13][CH2:14][CH2:15][C@@H:16]1[S:17][CH2:18][C@@H:19]2[NH:20][C:21](=[O:22])[NH:23][C@H:24]12\"}",
"molecule": {
"id": "vs3yqrbisb5d5kqjhcgag1vy",
"inchikey": "PQHAKIBHJQHMBB-GVXVVHGQSA-N",
"smiles": "O=C(O)CCCCNC(=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21"
},
"children": [
{
"id": "cmisc0a83019f7qddpme0r6b0",
"routeId": "cmisc0a82019b7qddlriel6lm",
"moleculeId": "nadyitsj493oco3wrcu93dew",
"parentId": "cmisc0a82019d7qdd6nai8m96",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130190268A1;0116;1396394\",\"rsmi\":\"[C:13](=[O:14])=[N:15][CH2:16][CH2:17][CH2:18][CH2:19][C@@H:20]1[S:21][CH2:22][C@@H:23]2[NH:24][C:25](=[O:26])[NH:27][C@H:28]12.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][NH2:12]>CC#N.CCN(CC)CC.CCOC(C)=O.CN(C)C=O.O.N=C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][NH:12][C:13](=[O:14])[NH:15][CH2:16][CH2:17][CH2:18][CH2:19][C@@H:20]1[S:21][CH2:22][C@@H:23]2[NH:24][C:25](=[O:26])[NH:27][C@H:28]12\"}",
"molecule": {
"id": "nadyitsj493oco3wrcu93dew",
"inchikey": "PYXXGWGFNIPAMZ-DZKIICNBSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCNC(=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21"
},
"children": [
{
"id": "cmisc0a83019g7qddgiibu8ec",
"routeId": "cmisc0a82019b7qddlriel6lm",
"moleculeId": "ndf15plz789prjghpoqvp13p",
"parentId": "cmisc0a83019f7qddpme0r6b0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ndf15plz789prjghpoqvp13p",
"inchikey": "ZJUJPZBBBNJPTI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCN"
},
"children": []
},
{
"id": "cmisc0a83019h7qddzbcr20ky",
"routeId": "cmisc0a82019b7qddlriel6lm",
"moleculeId": "ey4t748ywsjq08x5cdg7mhch",
"parentId": "cmisc0a83019f7qddpme0r6b0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ey4t748ywsjq08x5cdg7mhch",
"inchikey": "MUUKULDYHRWFRY-CIUDSAMLSA-N",
"smiles": "O=C=NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a83019e7qddhbb4piep",
"routeId": "cmisc0a82019b7qddlriel6lm",
"moleculeId": "d0zw05hiocyc7zc72gesf3l1",
"parentId": "cmisc0a82019c7qddvu3aln3m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d0zw05hiocyc7zc72gesf3l1",
"inchikey": "NQTADLQHYWFPDB-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1O"
},
"children": []
}
]
}
}