Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)N(C(=O)c1ccc(OCCCCCOc2ccc(C(N)=NO)cc2)cc1)C(C)C
InChiKey
AOTUWWSIXGNUND-UHFFFAOYSA-N
Route Content Hash
db4a350dc09c83f18acd102957113e893360f7bbbdf07214146494e536644525
Route Signature
1ea3c35d48f60ea95f1081c52d302fb07ac28f8bcddfc2f4232282fb5e8cd1a4
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": "cmisbzwra00bbzfddr40baeaj",
"signature": "1ea3c35d48f60ea95f1081c52d302fb07ac28f8bcddfc2f4232282fb5e8cd1a4",
"contentHash": "db4a350dc09c83f18acd102957113e893360f7bbbdf07214146494e536644525",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwra00bazfddo746fxqm",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-03258",
"moleculeId": "hkw7xch3guho5egj1039h4vh",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "hkw7xch3guho5egj1039h4vh",
"inchikey": "AOTUWWSIXGNUND-UHFFFAOYSA-N",
"smiles": "CC(C)N(C(=O)c1ccc(OCCCCCOc2ccc(C(N)=NO)cc2)cc1)C(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwrb00bczfddgdykdm2o",
"routeId": "cmisbzwra00bbzfddr40baeaj",
"moleculeId": "hkw7xch3guho5egj1039h4vh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05455274;;322347\",\"rsmi\":\"[CH3:1][CH:2]([CH3:3])[N:4]([C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][O:17][c:18]2[cH:19][cH:20][c:21]([C:22]#[N:23])[cH:26][cH:27]2)[cH:28][cH:29]1)[CH:30]([CH3:31])[CH3:32].[NH2:24][OH:25]>CCO.Cl.O.[Na+].O>[CH3:1][CH:2]([CH3:3])[N:4]([C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][O:17][c:18]2[cH:19][cH:20][c:21]([C:22]([NH2:23])=[N:24][OH:25])[cH:26][cH:27]2)[cH:28][cH:29]1)[CH:30]([CH3:31])[CH3:32]\"}",
"molecule": {
"id": "hkw7xch3guho5egj1039h4vh",
"inchikey": "AOTUWWSIXGNUND-UHFFFAOYSA-N",
"smiles": "CC(C)N(C(=O)c1ccc(OCCCCCOc2ccc(C(N)=NO)cc2)cc1)C(C)C"
},
"children": [
{
"id": "cmisbzwrb00bdzfddy0bh1bxo",
"routeId": "cmisbzwra00bbzfddr40baeaj",
"moleculeId": "d84nm7591s0hn4krzqimdvzg",
"parentId": "cmisbzwrb00bczfddgdykdm2o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05455274;;322349\",\"rsmi\":\"Cl[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][O:17][c:18]1[cH:19][cH:20][c:21]([C:22]#[N:23])[cH:24][cH:25]1.[CH3:1][CH:2]([CH3:3])[N:4]([C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([OH:11])[cH:26][cH:27]1)[CH:28]([CH3:29])[CH3:30]>CN(C)C=O.[HH].[Na+]>[CH3:1][CH:2]([CH3:3])[N:4]([C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][O:17][c:18]2[cH:19][cH:20][c:21]([C:22]#[N:23])[cH:24][cH:25]2)[cH:26][cH:27]1)[CH:28]([CH3:29])[CH3:30]\"}",
"molecule": {
"id": "d84nm7591s0hn4krzqimdvzg",
"inchikey": "KSHYKAOOJUQFKX-UHFFFAOYSA-N",
"smiles": "CC(C)N(C(=O)c1ccc(OCCCCCOc2ccc(C#N)cc2)cc1)C(C)C"
},
"children": [
{
"id": "cmisbzwrb00bfzfdd7bh714r6",
"routeId": "cmisbzwra00bbzfddr40baeaj",
"moleculeId": "eq13aibw4lwgvu3v64oo88lc",
"parentId": "cmisbzwrb00bdzfddy0bh1bxo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05455274;;322348\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]1.[CH3:1][CH:2]([CH3:3])[NH:4][CH:14]([CH3:15])[CH3:16]>CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][CH:2]([CH3:3])[N:4]([C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]1)[CH:14]([CH3:15])[CH3:16]\"}",
"molecule": {
"id": "eq13aibw4lwgvu3v64oo88lc",
"inchikey": "YIJWBPAOJXIYJY-UHFFFAOYSA-N",
"smiles": "CC(C)N(C(=O)c1ccc(O)cc1)C(C)C"
},
"children": [
{
"id": "cmisbzwrc00bhzfddp2e9u2dc",
"routeId": "cmisbzwra00bbzfddr40baeaj",
"moleculeId": "rrw74fs6mf7e04uq8dnbaz1i",
"parentId": "cmisbzwrb00bfzfdd7bh714r6",
"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "UAOMVDZJSHZZME-UHFFFAOYSA-N",
"smiles": "CC(C)NC(C)C"
},
"children": []
},
{
"id": "cmisbzwrc00bizfdd53s5dn3i",
"routeId": "cmisbzwra00bbzfddr40baeaj",
"moleculeId": "q5oxuunsxhgiq4a19ndgeh55",
"parentId": "cmisbzwrb00bfzfdd7bh714r6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "FJKROLUGYXJWQN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(O)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzwrb00bgzfdddcub7uha",
"routeId": "cmisbzwra00bbzfddr40baeaj",
"moleculeId": "mk5p9r5du2ul25z81yi85ofu",
"parentId": "cmisbzwrb00bdzfddy0bh1bxo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05455274;;322338\",\"rsmi\":\"Br[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][Cl:13].[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([OH:7])[cH:14][cH:15]1>CC#N.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([O:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][Cl:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "mk5p9r5du2ul25z81yi85ofu",
"inchikey": "VUMGNEJAKHYWHJ-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(OCCCCCCl)cc1"
},
"children": [
{
"id": "cmisbzwrc00bjzfddqkfnb14j",
"routeId": "cmisbzwra00bbzfddr40baeaj",
"moleculeId": "anf0l8dh9qjjw3yf0zc9h2t1",
"parentId": "cmisbzwrb00bgzfdddcub7uha",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "anf0l8dh9qjjw3yf0zc9h2t1",
"inchikey": "PHHNNDKXQVKJEP-UHFFFAOYSA-N",
"smiles": "ClCCCCCBr"
},
"children": []
},
{
"id": "cmisbzwrc00bkzfddfmcu7itx",
"routeId": "cmisbzwra00bbzfddr40baeaj",
"moleculeId": "jz1fopf3qpa9pd9z21dylmst",
"parentId": "cmisbzwrb00bgzfdddcub7uha",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CVNOWLNNPYYEOH-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(O)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwrb00bezfddhoy7ujnd",
"routeId": "cmisbzwra00bbzfddr40baeaj",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzwrb00bczfddgdykdm2o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
}