Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(N)=O)c(F)c3)c2)c(C)c1
InChiKey
DMUAQUAYQJNFRU-UHFFFAOYSA-N
Route Content Hash
943354d90d2c0dc281a3d44e2efc293f84d9f12f3271fb5f230f3489ee123895
Route Signature
9197618d78c632fbe13652ab629dc6a7719935c58e045802aa2ff0de91d3d8ec
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0g0s01rwboddycypslef",
"signature": "7c818dbdbb8b0667af4241a525ab5b1c149e97fd1a86d47bace2b8e0b7bc9c65",
"contentHash": "3a55bc0a9cc474820ac6c2b99fc5b7e4bbeb2cf185239c953139cef5dc6b3491",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0g0m01r4boddyxhdnj05",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00080",
"moleculeId": "fjjjq845h0ae3m0dwl0mp0v8",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "fjjjq845h0ae3m0dwl0mp0v8",
"inchikey": "DMUAQUAYQJNFRU-UHFFFAOYSA-N",
"smiles": "CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(N)=O)c(F)c3)c2)c(C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0g0s01rxboddoaaese9s",
"routeId": "cmisc0g0s01rwboddycypslef",
"moleculeId": "fjjjq845h0ae3m0dwl0mp0v8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269220A1;1278;627950\",\"rsmi\":\"O[C:24]([CH2:23][CH2:22][c:21]1[c:19]([F:20])[cH:18][c:17]([NH:16][CH2:15][c:14]2[cH:13][c:12](-[c:11]3[c:9]([CH3:10])[cH:8][c:7]([O:6][CH2:5][CH2:4][O:3][CH2:2][CH3:1])[cH:34][c:32]3[CH3:33])[cH:31][cH:30][cH:29]2)[cH:28][cH:27]1)=[O:26].[NH3:25]>C1CCC2=NCCCN2CC1.CC#N.CCN(CC)CC.CCN=C=NCCCN.CO.Cl.O=C(O)O.On1nnc2ccccc21.[Na+]>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH3:10])[c:11](-[c:12]2[cH:13][c:14]([CH2:15][NH:16][c:17]3[cH:18][c:19]([F:20])[c:21]([CH2:22][CH2:23][C:24]([NH2:25])=[O:26])[cH:27][cH:28]3)[cH:29][cH:30][cH:31]2)[c:32]([CH3:33])[cH:34]1\"}",
"molecule": {
"id": "fjjjq845h0ae3m0dwl0mp0v8",
"inchikey": "DMUAQUAYQJNFRU-UHFFFAOYSA-N",
"smiles": "CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(N)=O)c(F)c3)c2)c(C)c1"
},
"children": [
{
"id": "cmisc0g0s01rybodds01tb9pu",
"routeId": "cmisc0g0s01rwboddycypslef",
"moleculeId": "q2i1mp214sdc56u6ww08t5jg",
"parentId": "cmisc0g0s01rxboddoaaese9s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269220A1;1122;627936\",\"rsmi\":\"CC[O:26][C:24]([CH2:23][CH2:22][c:21]1[c:19]([F:20])[cH:18][c:17]([NH:16][CH2:15][c:14]2[cH:13][c:12](-[c:11]3[c:9]([CH3:10])[cH:8][c:7]([O:6][CH2:5][CH2:4][O:3][CH2:2][CH3:1])[cH:34][c:32]3[CH3:33])[cH:31][cH:30][cH:29]2)[cH:28][cH:27]1)=[O:25]>C1CCOC1.CCO.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+].O>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH3:10])[c:11](-[c:12]2[cH:13][c:14]([CH2:15][NH:16][c:17]3[cH:18][c:19]([F:20])[c:21]([CH2:22][CH2:23][C:24](=[O:25])[OH:26])[cH:27][cH:28]3)[cH:29][cH:30][cH:31]2)[c:32]([CH3:33])[cH:34]1\"}",
"molecule": {
"id": "q2i1mp214sdc56u6ww08t5jg",
"inchikey": "BYYWXHGQMZFTEF-UHFFFAOYSA-N",
"smiles": "CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1"
},
"children": [
{
"id": "cmisc0g0t01s0bodd3b3d8j9k",
"routeId": "cmisc0g0s01rwboddycypslef",
"moleculeId": "m6t350be4f2xl4rdrynpd5z9",
"parentId": "cmisc0g0s01rybodds01tb9pu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269220A1;1119;627935\",\"rsmi\":\"O=[CH:15][c:14]1[cH:13][c:12](-[c:11]2[c:9]([CH3:10])[cH:8][c:7]([O:6][CH2:5][CH2:4][O:3][CH2:2][CH3:1])[cH:36][c:34]2[CH3:35])[cH:33][cH:32][cH:31]1.[NH2:16][c:17]1[cH:18][c:19]([F:20])[c:21]([CH2:22][CH2:23][C:24](=[O:25])[O:26][CH2:27][CH3:28])[cH:29][cH:30]1>Cc1ccccc1>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH3:10])[c:11](-[c:12]2[cH:13][c:14]([CH2:15][NH:16][c:17]3[cH:18][c:19]([F:20])[c:21]([CH2:22][CH2:23][C:24](=[O:25])[O:26][CH2:27][CH3:28])[cH:29][cH:30]3)[cH:31][cH:32][cH:33]2)[c:34]([CH3:35])[cH:36]1\"}",
"molecule": {
"id": "m6t350be4f2xl4rdrynpd5z9",
"inchikey": "BRYPZXPHHHMLFX-UHFFFAOYSA-N",
"smiles": "CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)OCC)c(F)c3)c2)c(C)c1"
},
"children": [
{
"id": "cmisc0g0t01s1boddi92jy9it",
"routeId": "cmisc0g0s01rwboddycypslef",
"moleculeId": "aktlv6wbi833ko5npnlw0ty9",
"parentId": "cmisc0g0t01s0bodd3b3d8j9k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "aktlv6wbi833ko5npnlw0ty9",
"inchikey": "BAYWUAWGVDHBDA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1ccc(N)cc1F"
},
"children": []
},
{
"id": "cmisc0g0t01s2boddfjat3hjl",
"routeId": "cmisc0g0s01rwboddycypslef",
"moleculeId": "s8txyr86blk0j190qucozbz3",
"parentId": "cmisc0g0t01s0bodd3b3d8j9k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269220A1;0442;627812\",\"rsmi\":\"Cl[CH2:5][CH2:4][O:3][CH2:2][CH3:1].[OH:6][c:7]1[cH:8][c:9]([CH3:10])[c:11](-[c:12]2[cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18][cH:19]2)[c:20]([CH3:21])[cH:22]1>CN(C)C=O.O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH3:10])[c:11](-[c:12]2[cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18][cH:19]2)[c:20]([CH3:21])[cH:22]1\"}",
"molecule": {
"id": "s8txyr86blk0j190qucozbz3",
"inchikey": "CVMSOOLBCASESX-UHFFFAOYSA-N",
"smiles": "CCOCCOc1cc(C)c(-c2cccc(C=O)c2)c(C)c1"
},
"children": [
{
"id": "cmisc0g0t01s3bodd5jbqzuzz",
"routeId": "cmisc0g0s01rwboddycypslef",
"moleculeId": "lf4bvgl1n78u5jug1myp9bho",
"parentId": "cmisc0g0t01s2boddfjat3hjl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lf4bvgl1n78u5jug1myp9bho",
"inchikey": "GPTVQTPMFOLLOA-UHFFFAOYSA-N",
"smiles": "CCOCCCl"
},
"children": []
},
{
"id": "cmisc0g0t01s4boddmpj3f96j",
"routeId": "cmisc0g0s01rwboddycypslef",
"moleculeId": "tmqan18zfbim5436oetkpsai",
"parentId": "cmisc0g0t01s2boddfjat3hjl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tmqan18zfbim5436oetkpsai",
"inchikey": "RGTRSFUXNGBZKU-UHFFFAOYSA-N",
"smiles": "Cc1cc(O)cc(C)c1-c1cccc(C=O)c1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0g0s01rzbodden337qxt",
"routeId": "cmisc0g0s01rwboddycypslef",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0g0s01rxboddoaaese9s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
}