Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CCc1c(-c2ccc(OC)cc2)ccc2cc(OC)ccc12
InChiKey
MFRRQWXIXWSHTR-UHFFFAOYSA-N
Route Signature
0f31e50685fb89e56b4eff9d7bbd5339b4300e9bffe50e59f9753426f2c6ff87
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0b3bb9cd4f4065c628f013b0",
"signature": "0f31e50685fb89e56b4eff9d7bbd5339b4300e9bffe50e59f9753426f2c6ff87",
"contentHash": "c81421a34fcaef7c6a26ce86109484bc1f6d3081d810b525f0cda93ce9d2e8f1",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_4bb3e003a96a415410fffebd",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01822",
"moleculeId": "sa_75ddaf6d2ce0dc82cab9b0d2",
"smiles": "C=CCc1c(-c2ccc(OC)cc2)ccc2cc(OC)ccc12",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_75ddaf6d2ce0dc82cab9b0d2",
"inchikey": "MFRRQWXIXWSHTR-UHFFFAOYSA-N",
"smiles": "C=CCc1c(-c2ccc(OC)cc2)ccc2cc(OC)ccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14550",
"routeId": "sa_0b3bb9cd4f4065c628f013b0",
"moleculeId": "sa_75ddaf6d2ce0dc82cab9b0d2",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_75ddaf6d2ce0dc82cab9b0d2",
"inchikey": "MFRRQWXIXWSHTR-UHFFFAOYSA-N",
"smiles": "C=CCc1c(-c2ccc(OC)cc2)ccc2cc(OC)ccc12"
},
"smiles": "C=CCc1c(-c2ccc(OC)cc2)ccc2cc(OC)ccc12",
"reactionStepId": "sa_b65e304d643671ebc02f52aa",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050192449A1;0207;280038\",\"rsmi\":\"O=S(=O)(O[c:5]1[c:4]([CH2:3][CH:2]=[CH2:1])[c:23]2[c:16]([cH:15][cH:14]1)[cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22]2)C(F)(F)F.OB(O)[c:6]1[cH:7][cH:8][c:9]([O:10][CH3:11])[cH:12][cH:13]1>C1COCCO1.O.O.O=P(O)(O)O.[K+].[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5](-[c:6]2[cH:7][cH:8][c:9]([O:10][CH3:11])[cH:12][cH:13]2)[cH:14][cH:15][c:16]2[cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22][c:23]12\"},\"mapped_reaction_smiles\":\"O=S(=O)(O[c:5]1[c:4]([CH2:3][CH:2]=[CH2:1])[c:23]2[c:16]([cH:15][cH:14]1)[cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22]2)C(F)(F)F.OB(O)[c:6]1[cH:7][cH:8][c:9]([O:10][CH3:11])[cH:12][cH:13]1>C1COCCO1.O.O.O=P(O)(O)O.[K+].[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5](-[c:6]2[cH:7][cH:8][c:9]([O:10][CH3:11])[cH:12][cH:13]2)[cH:14][cH:15][c:16]2[cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22][c:23]12\"}",
"reactionStep": {
"id": "sa_b65e304d643671ebc02f52aa",
"reactionHash": "853b80ce68ad0829c3616fa144b8b380e9661f82c9bf589775abf7ee17113e3e"
},
"children": [
{
"id": "14551",
"routeId": "sa_0b3bb9cd4f4065c628f013b0",
"moleculeId": "sa_3eb29617ef1bacea621f85f6",
"parentId": "14550",
"isLeaf": false,
"molecule": {
"id": "sa_3eb29617ef1bacea621f85f6",
"inchikey": "OHDNTPAIGHNWDJ-UHFFFAOYSA-N",
"smiles": "C=CCc1c(OS(=O)(=O)C(F)(F)F)ccc2cc(OC)ccc12"
},
"smiles": "C=CCc1c(OS(=O)(=O)C(F)(F)F)ccc2cc(OC)ccc12",
"reactionStepId": "sa_1e67b606f23ca41e92b55fe5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050192449A1;0205;280037\",\"rsmi\":\"O=S(=O)(O[S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13])C(F)(F)F.[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:14][cH:15][c:16]2[cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22][c:23]12>ClCCl.O.c1ccncc1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([O:6][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][c:16]2[cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22][c:23]12\"},\"mapped_reaction_smiles\":\"O=S(=O)(O[S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13])C(F)(F)F.[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:14][cH:15][c:16]2[cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22][c:23]12>ClCCl.O.c1ccncc1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([O:6][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][c:16]2[cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22][c:23]12\"}",
"reactionStep": {
"id": "sa_1e67b606f23ca41e92b55fe5",
"reactionHash": "0752031a007ce686e99364a30ccd8569a40aecb584e3fec7f193dbe18ea13af8"
},
"children": [
{
"id": "14552",
"routeId": "sa_0b3bb9cd4f4065c628f013b0",
"moleculeId": "sa_ddc7cd85ba40f0f16a68df0c",
"parentId": "14551",
"isLeaf": false,
"molecule": {
"id": "sa_ddc7cd85ba40f0f16a68df0c",
"inchikey": "TVJVNMBHJFJQLX-UHFFFAOYSA-N",
"smiles": "C=CCc1c(O)ccc2cc(OC)ccc12"
},
"smiles": "C=CCc1c(O)ccc2cc(OC)ccc12",
"reactionStepId": "sa_9307010501d1fc3ccc15c92f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050192449A1;0203;280036\",\"rsmi\":\"[CH2:1]=[CH:2][CH2:3][O:6][c:5]1[cH:4][c:16]2[c:9]([cH:8][cH:7]1)[cH:10][c:11]([O:12][CH3:13])[cH:14][cH:15]2>CN(C)c1ccccc1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]2[cH:10][c:11]([O:12][CH3:13])[cH:14][cH:15][c:16]12\"},\"mapped_reaction_smiles\":\"[CH2:1]=[CH:2][CH2:3][O:6][c:5]1[cH:4][c:16]2[c:9]([cH:8][cH:7]1)[cH:10][c:11]([O:12][CH3:13])[cH:14][cH:15]2>CN(C)c1ccccc1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]2[cH:10][c:11]([O:12][CH3:13])[cH:14][cH:15][c:16]12\"}",
"reactionStep": {
"id": "sa_9307010501d1fc3ccc15c92f",
"reactionHash": "75f4724b7b184c9a36e8d116c768fd9b8600582a0e7766a640afefe82c379539"
},
"children": [
{
"id": "14553",
"routeId": "sa_0b3bb9cd4f4065c628f013b0",
"moleculeId": "sa_d63e684386acb55495ea7c8f",
"parentId": "14552",
"isLeaf": false,
"molecule": {
"id": "sa_d63e684386acb55495ea7c8f",
"inchikey": "BIAMZHYKORZRMS-UHFFFAOYSA-N",
"smiles": "C=CCOc1ccc2cc(OC)ccc2c1"
},
"smiles": "C=CCOc1ccc2cc(OC)ccc2c1",
"reactionStepId": "sa_3af242569acb71631c815493",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050192449A1;0201;280035\",\"rsmi\":\"Br[CH2:3][CH:2]=[CH2:1].[OH:4][c:5]1[cH:6][c:7]2[cH:8][cH:9][c:10]([O:11][CH3:12])[cH:13][c:14]2[cH:15][cH:16]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]2[cH:8][cH:9][c:10]([O:11][CH3:12])[cH:13][c:14]2[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"Br[CH2:3][CH:2]=[CH2:1].[OH:4][c:5]1[cH:6][c:7]2[cH:8][cH:9][c:10]([O:11][CH3:12])[cH:13][c:14]2[cH:15][cH:16]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]2[cH:8][cH:9][c:10]([O:11][CH3:12])[cH:13][c:14]2[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_3af242569acb71631c815493",
"reactionHash": "7d3386ce74a46c014bbba611eaa39119cbaf7ab0c8bb19ec73dfa344530ec8ff"
},
"children": [
{
"id": "14554",
"routeId": "sa_0b3bb9cd4f4065c628f013b0",
"moleculeId": "sa_4f7394b6924d2d72cdf188f6",
"parentId": "14553",
"isLeaf": true,
"molecule": {
"id": "sa_4f7394b6924d2d72cdf188f6",
"inchikey": "BHELZAPQIKSEDF-UHFFFAOYSA-N",
"smiles": "C=CCBr"
},
"smiles": "C=CCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14555",
"routeId": "sa_0b3bb9cd4f4065c628f013b0",
"moleculeId": "sa_f68b5a42427249762aada9d2",
"parentId": "14553",
"isLeaf": true,
"molecule": {
"id": "sa_f68b5a42427249762aada9d2",
"inchikey": "WWPKRXOOVICNJY-UHFFFAOYSA-N",
"smiles": "COc1ccc2cc(O)ccc2c1"
},
"smiles": "COc1ccc2cc(O)ccc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "14556",
"routeId": "sa_0b3bb9cd4f4065c628f013b0",
"moleculeId": "sa_d8869d189c1f39359fac1c8b",
"parentId": "14551",
"isLeaf": true,
"molecule": {
"id": "sa_d8869d189c1f39359fac1c8b",
"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "14557",
"routeId": "sa_0b3bb9cd4f4065c628f013b0",
"moleculeId": "sa_55d789ee9479bf51b72a299b",
"parentId": "14550",
"isLeaf": true,
"molecule": {
"id": "sa_55d789ee9479bf51b72a299b",
"inchikey": "VOAAEKKFGLPLLU-UHFFFAOYSA-N",
"smiles": "COc1ccc(B(O)O)cc1"
},
"smiles": "COc1ccc(B(O)O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}