Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cnc(-n2ccc3cc(N)cc(C4CC4)c32)nc1
InChiKey
ZDZGSAKEJYFUDS-UHFFFAOYSA-N
Route Content Hash
caba7ff80455a25642fd0c5e5fd354cb9e68221ec5cd06bcde286bbd1c7afcb5
Route Signature
10b4164af32c8dedff99e3cfe4ad563e4a8f101c4d823d78c27a990e0b551a0c
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": "cmisc0an602sz7qddshwfhpx6",
"signature": "10b4164af32c8dedff99e3cfe4ad563e4a8f101c4d823d78c27a990e0b551a0c",
"contentHash": "caba7ff80455a25642fd0c5e5fd354cb9e68221ec5cd06bcde286bbd1c7afcb5",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0an602sy7qddlrnytthc",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01305",
"moleculeId": "rld7obe9s60w06hrzik1ewav",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rld7obe9s60w06hrzik1ewav",
"inchikey": "ZDZGSAKEJYFUDS-UHFFFAOYSA-N",
"smiles": "Cc1cnc(-n2ccc3cc(N)cc(C4CC4)c32)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0an702t07qddejqujnno",
"routeId": "cmisc0an602sz7qddshwfhpx6",
"moleculeId": "rld7obe9s60w06hrzik1ewav",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150322082A1;0282;1783337\",\"rsmi\":\"O=[N+:12]([O-])[c:11]1[cH:10][c:9]2[cH:8][cH:7][n:6](-[c:5]3[n:4][cH:3][c:2]([CH3:1])[cH:20][n:19]3)[c:18]2[c:14]([CH:15]2[CH2:16][CH2:17]2)[cH:13]1>CCO.[Pd]>[CH3:1][c:2]1[cH:3][n:4][c:5](-[n:6]2[cH:7][cH:8][c:9]3[cH:10][c:11]([NH2:12])[cH:13][c:14]([CH:15]4[CH2:16][CH2:17]4)[c:18]23)[n:19][cH:20]1\"}",
"molecule": {
"id": "rld7obe9s60w06hrzik1ewav",
"inchikey": "ZDZGSAKEJYFUDS-UHFFFAOYSA-N",
"smiles": "Cc1cnc(-n2ccc3cc(N)cc(C4CC4)c32)nc1"
},
"children": [
{
"id": "cmisc0an702t17qddfkh95171",
"routeId": "cmisc0an602sz7qddshwfhpx6",
"moleculeId": "b4t63iru6b3307krwd2axks2",
"parentId": "cmisc0an702t07qddejqujnno",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150322082A1;0280;1783336\",\"rsmi\":\"Cl[c:5]1[n:4][cH:3][c:2]([CH3:1])[cH:22][n:21]1.[nH:6]1[cH:7][cH:8][c:9]2[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][c:16]([CH:17]3[CH2:18][CH2:19]3)[c:20]12>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][c:2]1[cH:3][n:4][c:5](-[n:6]2[cH:7][cH:8][c:9]3[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][c:16]([CH:17]4[CH2:18][CH2:19]4)[c:20]23)[n:21][cH:22]1\"}",
"molecule": {
"id": "b4t63iru6b3307krwd2axks2",
"inchikey": "AFPWYGKEUOZRSP-UHFFFAOYSA-N",
"smiles": "Cc1cnc(-n2ccc3cc([N+](=O)[O-])cc(C4CC4)c32)nc1"
},
"children": [
{
"id": "cmisc0an702t27qdd7czncg1q",
"routeId": "cmisc0an602sz7qddshwfhpx6",
"moleculeId": "x6fgegtd1g5rx98henqzmjso",
"parentId": "cmisc0an702t17qddfkh95171",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x6fgegtd1g5rx98henqzmjso",
"inchikey": "APRMCBSTMFKLEI-UHFFFAOYSA-N",
"smiles": "Cc1cnc(Cl)nc1"
},
"children": []
},
{
"id": "cmisc0an702t37qddhn9q27lt",
"routeId": "cmisc0an602sz7qddshwfhpx6",
"moleculeId": "x086jwwgi7x96r8t3q619hei",
"parentId": "cmisc0an702t17qddfkh95171",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150322082A1;0252;1783324\",\"rsmi\":\"Br[c:6]1[cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:15][c:14]2[c:10]1[nH:11][cH:12][cH:13]2.OB(O)[CH:7]1[CH2:8][CH2:9]1>Cc1ccccc1.O.O=C(O)O.[Cs+].[Cs+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([CH:7]2[CH2:8][CH2:9]2)[c:10]2[nH:11][cH:12][cH:13][c:14]2[cH:15]1\"}",
"molecule": {
"id": "x086jwwgi7x96r8t3q619hei",
"inchikey": "DCYIJFABWQOVLR-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(C2CC2)c2[nH]ccc2c1"
},
"children": [
{
"id": "cmisc0an802t47qddgzqte8ir",
"routeId": "cmisc0an602sz7qddshwfhpx6",
"moleculeId": "c1hxr5rvbqx9n5c0cr8kc205",
"parentId": "cmisc0an702t37qddhn9q27lt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150322082A1;0276;1783334\",\"rsmi\":\"[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([Br:7])[c:8]2[c:12]([cH:13]1)[CH2:11][CH2:10][NH:9]2>C1CCOC1.N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([Br:7])[c:8]2[nH:9][cH:10][cH:11][c:12]2[cH:13]1\"}",
"molecule": {
"id": "c1hxr5rvbqx9n5c0cr8kc205",
"inchikey": "XXJOZTUJVYCOMP-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(Br)c2[nH]ccc2c1"
},
"children": [
{
"id": "cmisc0an802t67qddtq8wf51a",
"routeId": "cmisc0an602sz7qddshwfhpx6",
"moleculeId": "x9446lz29b171lavc6k2umgk",
"parentId": "cmisc0an802t47qddgzqte8ir",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150322082A1;0215;1783320\",\"rsmi\":\"Br[Br:7].[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:8]2[c:12]([cH:13]1)[CH2:11][CH2:10][NH:9]2>CC(=O)O>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([Br:7])[c:8]2[c:12]([cH:13]1)[CH2:11][CH2:10][NH:9]2\"}",
"molecule": {
"id": "x9446lz29b171lavc6k2umgk",
"inchikey": "WCSNLUZLJCPUDG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(Br)c2c(c1)CCN2"
},
"children": [
{
"id": "cmisc0an802t77qddngeqx0ps",
"routeId": "cmisc0an602sz7qddshwfhpx6",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc0an802t67qddtq8wf51a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc0an802t87qddjmldko37",
"routeId": "cmisc0an602sz7qddshwfhpx6",
"moleculeId": "iaqhoocgvpcqlvj84fxy6u2z",
"parentId": "cmisc0an802t67qddtq8wf51a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iaqhoocgvpcqlvj84fxy6u2z",
"inchikey": "WJQWYAJTPPYORB-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2c(c1)CCN2"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0an802t57qddl8z47cys",
"routeId": "cmisc0an602sz7qddshwfhpx6",
"moleculeId": "prxy1iya6ey7gnuprlbh4f77",
"parentId": "cmisc0an702t37qddhn9q27lt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "prxy1iya6ey7gnuprlbh4f77",
"inchikey": "WLVKDFJTYKELLQ-UHFFFAOYSA-N",
"smiles": "OB(O)C1CC1"
},
"children": []
}
]
}
]
}
]
}
}