Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(OC)c1C1CCCC(=O)N1Cc1cnc(OC(F)F)c(Cl)c1
InChiKey
CKHQMMOXQOHIAU-UHFFFAOYSA-N
Route Content Hash
6ad0364c59b5ff5cc9071e5497bcdd866d4186f140f26a9d2dab651b70903877
Route Signature
3c3c907f055a91aca31b7e47eb07cc82395831bc76bc1b11b3c12bca5fc07d37
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07s700x75iddcui3aoat",
"signature": "3c3c907f055a91aca31b7e47eb07cc82395831bc76bc1b11b3c12bca5fc07d37",
"contentHash": "6ad0364c59b5ff5cc9071e5497bcdd866d4186f140f26a9d2dab651b70903877",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07s700x65iddhq8yqei9",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02965",
"moleculeId": "x9anac0sc336pmpauh5kkefu",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "x9anac0sc336pmpauh5kkefu",
"inchikey": "CKHQMMOXQOHIAU-UHFFFAOYSA-N",
"smiles": "COc1cccc(OC)c1C1CCCC(=O)N1Cc1cnc(OC(F)F)c(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07s800x85idd23ybi39g",
"routeId": "cmisc07s700x75iddcui3aoat",
"moleculeId": "x9anac0sc336pmpauh5kkefu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130237525A1;0838;1419889\",\"rsmi\":\"CO[C:15]([CH2:14][CH2:13][CH2:12][CH:11]([c:10]1[c:3]([O:2][CH3:1])[cH:4][cH:5][cH:6][c:7]1[O:8][CH3:9])[NH2:17])=[O:16].O=[CH:18][c:19]1[cH:20][c:21]([Cl:22])[c:23]([O:24][CH:25]([F:26])[F:27])[n:28][cH:29]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([O:8][CH3:9])[c:10]1[CH:11]1[CH2:12][CH2:13][CH2:14][C:15](=[O:16])[N:17]1[CH2:18][c:19]1[cH:20][c:21]([Cl:22])[c:23]([O:24][CH:25]([F:26])[F:27])[n:28][cH:29]1\"}",
"molecule": {
"id": "x9anac0sc336pmpauh5kkefu",
"inchikey": "CKHQMMOXQOHIAU-UHFFFAOYSA-N",
"smiles": "COc1cccc(OC)c1C1CCCC(=O)N1Cc1cnc(OC(F)F)c(Cl)c1"
},
"children": [
{
"id": "cmisc07s800x95idd2yi4tul4",
"routeId": "cmisc07s700x75iddcui3aoat",
"moleculeId": "vup8hizunnfl2pjzuawjsdm0",
"parentId": "cmisc07s800x85idd23ybi39g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130237525A1;0699;1419797\",\"rsmi\":\"CC(C)(C)S(=O)[NH:9][CH:8]([CH2:7][CH2:6][CH2:5][C:3]([O:2][CH3:1])=[O:4])[c:10]1[c:11]([O:12][CH3:13])[cH:14][cH:15][cH:16][c:17]1[O:18][CH3:19]>C1COCCO1.CO.Cl>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][CH:8]([NH2:9])[c:10]1[c:11]([O:12][CH3:13])[cH:14][cH:15][cH:16][c:17]1[O:18][CH3:19]\"}",
"molecule": {
"id": "vup8hizunnfl2pjzuawjsdm0",
"inchikey": "OMPIVJSMKRJUHN-UHFFFAOYSA-N",
"smiles": "COC(=O)CCCC(N)c1c(OC)cccc1OC"
},
"children": [
{
"id": "cmisc07s900xb5iddm3dlw40c",
"routeId": "cmisc07s700x75iddcui3aoat",
"moleculeId": "hokbias2z64x108dysfuhoph",
"parentId": "cmisc07s800x95idd2yi4tul4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130237525A1;0698;1419796\",\"rsmi\":\"I[c:16]1[c:17]([O:18][CH3:19])[cH:20][cH:21][cH:22][c:23]1[O:24][CH3:25].[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][CH:8]=[N:9][S:10](=[O:11])[C:12]([CH3:13])([CH3:14])[CH3:15]>C1CCOC1.CCOCC.O.Cl.[Li]CCCC.N>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][CH:8]([NH:9][S:10](=[O:11])[C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]1[c:17]([O:18][CH3:19])[cH:20][cH:21][cH:22][c:23]1[O:24][CH3:25]\"}",
"molecule": {
"id": "hokbias2z64x108dysfuhoph",
"inchikey": "BWKYAXLNBMFIOS-UHFFFAOYSA-N",
"smiles": "COC(=O)CCCC(NS(=O)C(C)(C)C)c1c(OC)cccc1OC"
},
"children": [
{
"id": "cmisc07s900xd5iddlmx624rk",
"routeId": "cmisc07s700x75iddcui3aoat",
"moleculeId": "vorxf78npc0dpdr7yuike34e",
"parentId": "cmisc07s900xb5iddm3dlw40c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vorxf78npc0dpdr7yuike34e",
"inchikey": "VVWNLAOXPFRGRT-UHFFFAOYSA-N",
"smiles": "COC(=O)CCCC=NS(=O)C(C)(C)C"
},
"children": []
},
{
"id": "cmisc07s900xe5idd5zn4kojs",
"routeId": "cmisc07s700x75iddcui3aoat",
"moleculeId": "i8amqynpvaxhzjl078i8b5v1",
"parentId": "cmisc07s900xb5iddm3dlw40c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i8amqynpvaxhzjl078i8b5v1",
"inchikey": "WCYZALIKRBYPOM-UHFFFAOYSA-N",
"smiles": "COc1cccc(OC)c1I"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07s900xa5idduuaqe37y",
"routeId": "cmisc07s700x75iddcui3aoat",
"moleculeId": "aknputyg3gze5u3aqbtbefor",
"parentId": "cmisc07s800x85idd23ybi39g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130237525A1;0623;1419731\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[cH:4][n:5][c:6]([O:7][CH:8]([F:9])[F:10])[c:11]([Cl:12])[cH:13]1>ClCCl.O=[Mn]=O>[O:1]=[CH:2][c:3]1[cH:4][n:5][c:6]([O:7][CH:8]([F:9])[F:10])[c:11]([Cl:12])[cH:13]1\"}",
"molecule": {
"id": "aknputyg3gze5u3aqbtbefor",
"inchikey": "HQORVZNYERDBKQ-UHFFFAOYSA-N",
"smiles": "O=Cc1cnc(OC(F)F)c(Cl)c1"
},
"children": [
{
"id": "cmisc07s900xc5iddrya03lun",
"routeId": "cmisc07s700x75iddcui3aoat",
"moleculeId": "tmez8rutu70wdntnatuwalv6",
"parentId": "cmisc07s900xa5idduuaqe37y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130237525A1;0622;1419730\",\"rsmi\":\"C[O:1][C:2](=O)[c:3]1[cH:4][c:5]([Cl:6])[c:7]([O:8][CH:9]([F:10])[F:11])[n:12][cH:13]1>CC(C)C[AlH]CC(C)C.Cc1ccccc1.O.O=C(O)O.[Na+].[Na+].O>[OH:1][CH2:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([O:8][CH:9]([F:10])[F:11])[n:12][cH:13]1\"}",
"molecule": {
"id": "tmez8rutu70wdntnatuwalv6",
"inchikey": "VZBZNHKSOYUKMG-UHFFFAOYSA-N",
"smiles": "OCc1cnc(OC(F)F)c(Cl)c1"
},
"children": [
{
"id": "cmisc07s900xf5iddbldos7j0",
"routeId": "cmisc07s700x75iddcui3aoat",
"moleculeId": "hagvih8nz3zm5l6tmewzx84h",
"parentId": "cmisc07s900xc5iddrya03lun",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hagvih8nz3zm5l6tmewzx84h",
"inchikey": "XGUCLTNCHVUKGN-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cnc(OC(F)F)c(Cl)c1"
},
"children": []
}
]
}
]
}
]
}
}