Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C)c(CC(=O)O)c(OC(F)F)c1
InChiKey
SIGUZHYDQNYRIP-UHFFFAOYSA-N
Route Content Hash
2883814b9b3e53131c118a447bbf2e4be180606802841dcabb6b46cf5122e60a
Route Signature
1f05038cf11a445dcdcdb42e84d5a5c402da988e27115b86edef4d82fb898579
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aiv02bz7qdd4tl48drl",
"signature": "1f05038cf11a445dcdcdb42e84d5a5c402da988e27115b86edef4d82fb898579",
"contentHash": "2883814b9b3e53131c118a447bbf2e4be180606802841dcabb6b46cf5122e60a",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0aiv02by7qddprw35pk2",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01405",
"moleculeId": "hzhdtepatsttmkxpv7jpty8w",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hzhdtepatsttmkxpv7jpty8w",
"inchikey": "SIGUZHYDQNYRIP-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(CC(=O)O)c(OC(F)F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aiv02c07qddysti7huc",
"routeId": "cmisc0aiv02bz7qdd4tl48drl",
"moleculeId": "hzhdtepatsttmkxpv7jpty8w",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030045432A1;0857;61467\",\"rsmi\":\"CC(C)(C)[OH:13].[CH3:1][c:2]1[cH:3][c:4]([O:5][CH:6]([F:7])[F:8])[c:9]([CH2:10][CH:11]=[O:12])[c:14]([CH3:15])[cH:16]1>CC=C(C)C.CCOC(C)=O.O.O=P(O)(O)O.[Na+].[Na+].[O-][Cl+]O>[CH3:1][c:2]1[cH:3][c:4]([O:5][CH:6]([F:7])[F:8])[c:9]([CH2:10][C:11](=[O:12])[OH:13])[c:14]([CH3:15])[cH:16]1\"}",
"molecule": {
"id": "hzhdtepatsttmkxpv7jpty8w",
"inchikey": "SIGUZHYDQNYRIP-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(CC(=O)O)c(OC(F)F)c1"
},
"children": [
{
"id": "cmisc0aiw02c17qdd6dgsau34",
"routeId": "cmisc0aiv02bz7qdd4tl48drl",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisc0aiv02c07qddysti7huc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wfo3wxdzf1icttmx9k8so773",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"children": []
},
{
"id": "cmisc0aiw02c27qddif3lr325",
"routeId": "cmisc0aiv02bz7qdd4tl48drl",
"moleculeId": "u13bp8c5q9qmz5s9zj661j1w",
"parentId": "cmisc0aiv02c07qddysti7huc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030045432A1;0854;61466\",\"rsmi\":\"C=[CH:11][CH2:10][c:9]1[c:4]([O:5][CH:6]([F:7])[F:8])[cH:3][c:2]([CH3:1])[cH:15][c:13]1[CH3:14].O=[O+][O-:12]>ClCCl>[CH3:1][c:2]1[cH:3][c:4]([O:5][CH:6]([F:7])[F:8])[c:9]([CH2:10][CH:11]=[O:12])[c:13]([CH3:14])[cH:15]1\"}",
"molecule": {
"id": "u13bp8c5q9qmz5s9zj661j1w",
"inchikey": "MVZFZTNKKPACOT-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(CC=O)c(OC(F)F)c1"
},
"children": [
{
"id": "cmisc0aiw02c37qddlw7jtus0",
"routeId": "cmisc0aiv02bz7qdd4tl48drl",
"moleculeId": "j6ebnvz9zvckdf7vgas34bgq",
"parentId": "cmisc0aiw02c27qddif3lr325",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030045432A1;0851;61465\",\"rsmi\":\"Cl[CH:7]([F:8])[F:9].[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:10][c:11]([CH3:12])[cH:13][c:14]1[CH3:15]>CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccccc1.O.Br.[Na+].O>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([O:6][CH:7]([F:8])[F:9])[cH:10][c:11]([CH3:12])[cH:13][c:14]1[CH3:15]\"}",
"molecule": {
"id": "j6ebnvz9zvckdf7vgas34bgq",
"inchikey": "ALHNXZWJMGMHLD-UHFFFAOYSA-N",
"smiles": "C=CCc1c(C)cc(C)cc1OC(F)F"
},
"children": [
{
"id": "cmisc0aiw02c57qdded8dz5ar",
"routeId": "cmisc0aiv02bz7qdd4tl48drl",
"moleculeId": "hmw7ythkxibzigbxi65zhdgc",
"parentId": "cmisc0aiw02c37qddlw7jtus0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030045432A1;0848;61464\",\"rsmi\":\"[CH2:1]=[CH:2][CH2:3][O:6][c:5]1[cH:4][c:11]([CH3:12])[cH:10][c:8]([CH3:9])[cH:7]1>Cc1cc(C)cc(C)c1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:7][c:8]([CH3:9])[cH:10][c:11]1[CH3:12]\"}",
"molecule": {
"id": "hmw7ythkxibzigbxi65zhdgc",
"inchikey": "VJBNTMUSFMRWSH-UHFFFAOYSA-N",
"smiles": "C=CCc1c(C)cc(C)cc1O"
},
"children": [
{
"id": "cmisc0aiw02c77qddni08yz2q",
"routeId": "cmisc0aiv02bz7qdd4tl48drl",
"moleculeId": "zjgyk8wzi66wazdf4zag6jjt",
"parentId": "cmisc0aiw02c57qdded8dz5ar",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030045432A1;0845;61463\",\"rsmi\":\"Br[CH2:3][CH:2]=[CH2:1].[OH:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([CH3:11])[cH:12]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([CH3:11])[cH:12]1\"}",
"molecule": {
"id": "zjgyk8wzi66wazdf4zag6jjt",
"inchikey": "ZCWJFWKKNDSYFY-UHFFFAOYSA-N",
"smiles": "C=CCOc1cc(C)cc(C)c1"
},
"children": [
{
"id": "cmisc0aiw02c87qddti3lkvo1",
"routeId": "cmisc0aiv02bz7qdd4tl48drl",
"moleculeId": "y1emwo6v6wm7e6nvjq60zpr3",
"parentId": "cmisc0aiw02c77qddni08yz2q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y1emwo6v6wm7e6nvjq60zpr3",
"inchikey": "BHELZAPQIKSEDF-UHFFFAOYSA-N",
"smiles": "C=CCBr"
},
"children": []
},
{
"id": "cmisc0aix02c97qddmj9aheif",
"routeId": "cmisc0aiv02bz7qdd4tl48drl",
"moleculeId": "a02ktokpwb70rsf11nwo4dyu",
"parentId": "cmisc0aiw02c77qddni08yz2q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a02ktokpwb70rsf11nwo4dyu",
"inchikey": "TUAMRELNJMMDMT-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(O)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0aiw02c67qddhdsxfw22",
"routeId": "cmisc0aiv02bz7qdd4tl48drl",
"moleculeId": "okj2k059ff9vibe0yyvfdjzl",
"parentId": "cmisc0aiw02c37qddlw7jtus0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "okj2k059ff9vibe0yyvfdjzl",
"inchikey": "VOPWNXZWBYDODV-UHFFFAOYSA-N",
"smiles": "FC(F)Cl"
},
"children": []
}
]
},
{
"id": "cmisc0aiw02c47qddmq5jskpz",
"routeId": "cmisc0aiv02bz7qdd4tl48drl",
"moleculeId": "peci1rashqoi018vxl6m7b2k",
"parentId": "cmisc0aiw02c27qddif3lr325",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "peci1rashqoi018vxl6m7b2k",
"inchikey": "CBENFWSGALASAD-UHFFFAOYSA-N",
"smiles": "O=[O+][O-]"
},
"children": []
}
]
}
]
}
}