Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1
InChiKey
VKUXQRLVHLBYGW-UHFFFAOYSA-N
Route Content Hash
5509a3be960ac06b20656fc4d5f2ce3e2e2734a0bc828ed9ced0f07e8f2dbe42
Route Signature
4573e9448c683c84664417aee42b522535f23b051b4f22c73cf186ae3b48427a
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": "cmisbzzyy016e19ddy0zo7smo",
"signature": "4573e9448c683c84664417aee42b522535f23b051b4f22c73cf186ae3b48427a",
"contentHash": "5509a3be960ac06b20656fc4d5f2ce3e2e2734a0bc828ed9ced0f07e8f2dbe42",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzyy016d19ddabq1koes",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09464",
"moleculeId": "ubuuyhoonf7damfwa4iw0pdd",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ubuuyhoonf7damfwa4iw0pdd",
"inchikey": "VKUXQRLVHLBYGW-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzyz016f19dd7cdtv7ta",
"routeId": "cmisbzzyy016e19ddy0zo7smo",
"moleculeId": "ubuuyhoonf7damfwa4iw0pdd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120083495A1;0157;1197852\",\"rsmi\":\"CCO[C:17]([c:16]1[c:10]([CH2:9]Br)[cH:11][cH:12][c:13]([Cl:14])[cH:15]1)=[O:18].[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([NH2:8])[cH:19][cH:20]1>CCO.CCO.[Na+]>[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][c:10]3[cH:11][cH:12][c:13]([Cl:14])[cH:15][c:16]3[C:17]2=[O:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "ubuuyhoonf7damfwa4iw0pdd",
"inchikey": "VKUXQRLVHLBYGW-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1"
},
"children": [
{
"id": "cmisbzzyz016g19dd1wiv9msw",
"routeId": "cmisbzzyy016e19ddy0zo7smo",
"moleculeId": "eobgziz8cjofwqa50w27vbeu",
"parentId": "cmisbzzyz016f19dd7cdtv7ta",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eobgziz8cjofwqa50w27vbeu",
"inchikey": "LRTFPLFDLJYEKT-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(N)cc1"
},
"children": []
},
{
"id": "cmisbzzyz016h19ddvbizeoem",
"routeId": "cmisbzzyy016e19ddy0zo7smo",
"moleculeId": "c62fdpw2xkv0y90jc77ngdfc",
"parentId": "cmisbzzyz016f19dd7cdtv7ta",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120083495A1;0119;1197835\",\"rsmi\":\"O=C1CCC(=O)N1[Br:9].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[cH:10][cH:11][c:12]([Cl:13])[cH:14]1>ClCCCl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][Br:9])[cH:10][cH:11][c:12]([Cl:13])[cH:14]1\"}",
"molecule": {
"id": "c62fdpw2xkv0y90jc77ngdfc",
"inchikey": "WUHXRPSJBZFXMU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(Cl)ccc1CBr"
},
"children": [
{
"id": "cmisbzzyz016i19dd21mav3ih",
"routeId": "cmisbzzyy016e19ddy0zo7smo",
"moleculeId": "t5wwwyld0auv5grcqihs0u0k",
"parentId": "cmisbzzyz016h19ddvbizeoem",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120083495A1;0117;1197834\",\"rsmi\":\"O[CH2:2][CH3:1].[OH:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[cH:9][cH:10][c:11]([Cl:12])[cH:13]1>CCOCC.O=S(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[cH:9][cH:10][c:11]([Cl:12])[cH:13]1\"}",
"molecule": {
"id": "t5wwwyld0auv5grcqihs0u0k",
"inchikey": "UQFYMEQTOWLWHW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(Cl)ccc1C"
},
"children": [
{
"id": "cmisbzzz0016k19ddjbb5o7rv",
"routeId": "cmisbzzyy016e19ddy0zo7smo",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisbzzyz016i19dd21mav3ih",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisbzzz0016l19dd4zftrean",
"routeId": "cmisbzzyy016e19ddy0zo7smo",
"moleculeId": "ma911gbj32yc6pyyf7v5h4dq",
"parentId": "cmisbzzyz016i19dd21mav3ih",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ma911gbj32yc6pyyf7v5h4dq",
"inchikey": "CSAPESWNZDOAFU-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Cl)cc1C(=O)O"
},
"children": []
}
]
},
{
"id": "cmisbzzz0016j19ddnrc6e7sh",
"routeId": "cmisbzzyy016e19ddy0zo7smo",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzzyz016h19ddvbizeoem",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
}
}