Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)c(CO)c1
InChiKey
XMMOLQRXLYLGEX-UHFFFAOYSA-N
Route Content Hash
3de92e87e0075fbc280837de087c6734f06018138de88dbd8272eb1dce967367
Route Signature
5264b4f9e4de663770f9861bf6ccf960e72b2eea005a72ad842fad98051a4e8d
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc005d01uc19ddqfp6xusw",
"signature": "5264b4f9e4de663770f9861bf6ccf960e72b2eea005a72ad842fad98051a4e8d",
"contentHash": "3de92e87e0075fbc280837de087c6734f06018138de88dbd8272eb1dce967367",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0czk014pa8ddh118opay",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04578",
"moleculeId": "u8lpfu64nmba86xvomij65c6",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "u8lpfu64nmba86xvomij65c6",
"inchikey": "XMMOLQRXLYLGEX-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)c(CO)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc005d01ud19ddspei3rns",
"routeId": "cmisc005d01uc19ddqfp6xusw",
"moleculeId": "u8lpfu64nmba86xvomij65c6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070259951A1;0276;517135\",\"rsmi\":\"CO[C:9]([c:8]1[cH:7][c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:23][cH:22][c:11]1-[c:12]1[cH:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]1)=[O:10]>CCOCC.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]([CH2:9][OH:10])[c:11](-[c:12]2[cH:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "u8lpfu64nmba86xvomij65c6",
"inchikey": "XMMOLQRXLYLGEX-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)c(CO)c1"
},
"children": [
{
"id": "cmisc005d01ue19dd0lfghr6i",
"routeId": "cmisc005d01uc19ddqfp6xusw",
"moleculeId": "ocxoj1xypfdzf1zc6ppuiiom",
"parentId": "cmisc005d01ud19ddspei3rns",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070259951A1;0274;517133\",\"rsmi\":\"Br[c:15]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:6][c:7]([NH:8][S:9]([CH3:10])(=[O:11])=[O:12])[cH:13][cH:14]1.OB(O)[c:16]1[cH:17][cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]1>CN(C)C=O.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([NH:8][S:9]([CH3:10])(=[O:11])=[O:12])[cH:13][cH:14][c:15]1-[c:16]1[cH:17][cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]1\"}",
"molecule": {
"id": "ocxoj1xypfdzf1zc6ppuiiom",
"inchikey": "QIDLBJAOXIYTOA-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(NS(C)(=O)=O)ccc1-c1ccc(C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc005d01uf19dd32mrjrud",
"routeId": "cmisc005d01uc19ddqfp6xusw",
"moleculeId": "w4wlglovytmtjg75wi67u65c",
"parentId": "cmisc005d01ue19dd0lfghr6i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070259951A1;0272;517132\",\"rsmi\":\"Cl[S:12]([CH3:13])(=[O:14])=[O:15].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([Br:7])[cH:8][cH:9][c:10]([NH2:11])[cH:16]1>ClCCl.O.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([Br:7])[cH:8][cH:9][c:10]([NH:11][S:12]([CH3:13])(=[O:14])=[O:15])[cH:16]1\"}",
"molecule": {
"id": "w4wlglovytmtjg75wi67u65c",
"inchikey": "IBPAEDDGRCIKFG-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(NS(C)(=O)=O)ccc1Br"
},
"children": [
{
"id": "cmisc005e01uh19dd6hgys14c",
"routeId": "cmisc005d01uc19ddqfp6xusw",
"moleculeId": "hhxxo9lbyi51wcy88n90pkj6",
"parentId": "cmisc005d01uf19dd32mrjrud",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070259951A1;0271;517131\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[cH:9][cH:8][c:6]([Br:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:12]1>CCO.O.Cl.[In].N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([Br:7])[cH:8][cH:9][c:10]([NH2:11])[cH:12]1\"}",
"molecule": {
"id": "hhxxo9lbyi51wcy88n90pkj6",
"inchikey": "OFDWPQOLEQDJIX-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(N)ccc1Br"
},
"children": [
{
"id": "cmisc005e01uj19dd1x9cj093",
"routeId": "cmisc005d01uc19ddqfp6xusw",
"moleculeId": "ccob7gvluif1pzm7la5lmuw4",
"parentId": "cmisc005e01uh19dd6hgys14c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ccob7gvluif1pzm7la5lmuw4",
"inchikey": "VSEYYEKRZNRECT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc([N+](=O)[O-])ccc1Br"
},
"children": []
}
]
},
{
"id": "cmisc005e01ui19ddpx6c4t3z",
"routeId": "cmisc005d01uc19ddqfp6xusw",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc005d01uf19dd32mrjrud",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc005d01ug19ddw2rms547",
"routeId": "cmisc005d01uc19ddqfp6xusw",
"moleculeId": "vynqarlqb2b59at0nniydosd",
"parentId": "cmisc005d01ue19dd0lfghr6i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vynqarlqb2b59at0nniydosd",
"inchikey": "ALMFIOZYDASRRC-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(C(F)(F)F)cc1"
},
"children": []
}
]
}
]
}
}