Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1ccc(NC(=O)C(C)(C)C)[n+]([O-])c1
InChiKey
OGKKLCATACDIDO-UHFFFAOYSA-N
Route Content Hash
1816ef19e7d4ceec1c43ec494e4853c3ca59382038435859782cc02da42ea780
Route Signature
7cfcd9dcb6049c6f1389344f377853a1d28198987be5a13e08630eb21ac2feab
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc003t01of19ddpm5tiotk",
"signature": "7cfcd9dcb6049c6f1389344f377853a1d28198987be5a13e08630eb21ac2feab",
"contentHash": "1816ef19e7d4ceec1c43ec494e4853c3ca59382038435859782cc02da42ea780",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cyj010ha8dde92j0j4a",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07331",
"moleculeId": "t8bb5y54tu4z6gu32e8tptei",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "t8bb5y54tu4z6gu32e8tptei",
"inchikey": "OGKKLCATACDIDO-UHFFFAOYSA-N",
"smiles": "CCc1ccc(NC(=O)C(C)(C)C)[n+]([O-])c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc003t01og19ddtumdt7o7",
"routeId": "cmisc003t01of19ddpm5tiotk",
"moleculeId": "t8bb5y54tu4z6gu32e8tptei",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120232059A1;0459;1269356\",\"rsmi\":\"O[OH:6].[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:7]([NH:8][C:9](=[O:10])[C:11]([CH3:12])([CH3:13])[CH3:14])[cH:15][cH:16]1>CC(=O)O.O>[CH3:1][CH2:2][c:3]1[cH:4][n+:5]([O-:6])[c:7]([NH:8][C:9](=[O:10])[C:11]([CH3:12])([CH3:13])[CH3:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "t8bb5y54tu4z6gu32e8tptei",
"inchikey": "OGKKLCATACDIDO-UHFFFAOYSA-N",
"smiles": "CCc1ccc(NC(=O)C(C)(C)C)[n+]([O-])c1"
},
"children": [
{
"id": "cmisc003t01oh19dddzxb074e",
"routeId": "cmisc003t01of19ddpm5tiotk",
"moleculeId": "mzdchf5jkxiqj1v3h76l2gtj",
"parentId": "cmisc003t01og19ddtumdt7o7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120232059A1;0458;1269355\",\"rsmi\":\"[CH2:1]=[CH:2][c:3]1[cH:4][n:5][c:6]([NH:7][C:8](=[O:9])[C:10]([CH3:11])([CH3:12])[CH3:13])[cH:14][cH:15]1>CCO.[Pd]>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([NH:7][C:8](=[O:9])[C:10]([CH3:11])([CH3:12])[CH3:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "mzdchf5jkxiqj1v3h76l2gtj",
"inchikey": "UIJFHXYTERGFFD-UHFFFAOYSA-N",
"smiles": "CCc1ccc(NC(=O)C(C)(C)C)nc1"
},
"children": [
{
"id": "cmisc003u01oj19dd1em9qmkw",
"routeId": "cmisc003t01of19ddpm5tiotk",
"moleculeId": "x9zmo4ajcbhjgcnqqwftgczj",
"parentId": "cmisc003t01oh19dddzxb074e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120232059A1;0457;1269354\",\"rsmi\":\"Br[c:3]1[cH:4][n:5][c:6]([NH:7][C:8](=[O:9])[C:10]([CH3:11])([CH3:12])[CH3:13])[cH:14][cH:15]1.CCCC[Sn](CCCC)(CCCC)[CH:2]=[CH2:1]>Cc1ccccc1.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH2:1]=[CH:2][c:3]1[cH:4][n:5][c:6]([NH:7][C:8](=[O:9])[C:10]([CH3:11])([CH3:12])[CH3:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "x9zmo4ajcbhjgcnqqwftgczj",
"inchikey": "DUSUDDSKKLCVMN-UHFFFAOYSA-N",
"smiles": "C=Cc1ccc(NC(=O)C(C)(C)C)nc1"
},
"children": [
{
"id": "cmisc003u01ok19ddgdr03bpx",
"routeId": "cmisc003t01of19ddpm5tiotk",
"moleculeId": "uarj92pmrneey307qdq4inu2",
"parentId": "cmisc003u01oj19dd1em9qmkw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uarj92pmrneey307qdq4inu2",
"inchikey": "QIWRFOJWQSSRJZ-UHFFFAOYSA-N",
"smiles": "C=[CH][Sn]([CH2]CCC)([CH2]CCC)[CH2]CCC"
},
"children": []
},
{
"id": "cmisc003u01ol19ddw2n11vv8",
"routeId": "cmisc003t01of19ddpm5tiotk",
"moleculeId": "ecui2udo0roku3hbg9gia8yo",
"parentId": "cmisc003u01oj19dd1em9qmkw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120232059A1;0456;1269353\",\"rsmi\":\"Cl[C:5]([C:2]([CH3:1])([CH3:3])[CH3:4])=[O:6].[NH2:7][c:8]1[n:9][cH:10][c:11]([Br:12])[cH:13][cH:14]1>CCN(CC)CC.ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][c:8]1[n:9][cH:10][c:11]([Br:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "ecui2udo0roku3hbg9gia8yo",
"inchikey": "LHJMFFKVXROWOC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(O)=Nc1ccc(Br)cn1"
},
"children": [
{
"id": "cmisc003u01om19ddejdcbccq",
"routeId": "cmisc003t01of19ddpm5tiotk",
"moleculeId": "mwe3cq61ray7h5shepn0jqnu",
"parentId": "cmisc003u01ol19ddw2n11vv8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mwe3cq61ray7h5shepn0jqnu",
"inchikey": "JVSFQJZRHXAUGT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)Cl"
},
"children": []
},
{
"id": "cmisc003u01on19ddhzsnytj9",
"routeId": "cmisc003t01of19ddpm5tiotk",
"moleculeId": "dg45i8a2qij7cmiq9j29avq2",
"parentId": "cmisc003u01ol19ddw2n11vv8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dg45i8a2qij7cmiq9j29avq2",
"inchikey": "WGOLHUGPTDEKCF-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Br)cn1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc003u01oi19ddd9fien6y",
"routeId": "cmisc003t01of19ddpm5tiotk",
"moleculeId": "egrkkqcilpqq2c2pmm1aqlx7",
"parentId": "cmisc003t01og19ddtumdt7o7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "egrkkqcilpqq2c2pmm1aqlx7",
"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
"children": []
}
]
}
}