Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOc1ccc(COc2ccccc2-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)cc1
InChiKey
FEJSFUZVOYAGAH-UHFFFAOYSA-N
Route Content Hash
c9604dae6347e500d12891311471c090e8766159ef1b1f6f683a2d64f7da1121
Route Signature
7871503052511cbf1892c34cc5ce9c935d4c34e7e5cafb1f4019507b2e5cc784
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0akc02hk7qdd4yfl2sc0",
"signature": "7871503052511cbf1892c34cc5ce9c935d4c34e7e5cafb1f4019507b2e5cc784",
"contentHash": "c9604dae6347e500d12891311471c090e8766159ef1b1f6f683a2d64f7da1121",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0akc02hj7qddh18av2hv",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00340",
"moleculeId": "b49pr1fzwz1uxuzugi1scbki",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "b49pr1fzwz1uxuzugi1scbki",
"inchikey": "FEJSFUZVOYAGAH-UHFFFAOYSA-N",
"smiles": "COCCOc1ccc(COc2ccccc2-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0akd02hl7qdd12mrxd7l",
"routeId": "cmisc0akc02hk7qdd4yfl2sc0",
"moleculeId": "b49pr1fzwz1uxuzugi1scbki",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160214956A1;0164;1911205\",\"rsmi\":\"CC[O:25][C:23]([c:22]1[cH:21][n:20][n:19](-[c:18]2[cH:17][cH:16][cH:15][c:14](-[c:13]3[c:12]([O:11][CH2:10][c:9]4[cH:8][cH:7][c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:37][cH:36]4)[cH:35][cH:34][cH:33][cH:32]3)[n:31]2)[c:26]1[C:27]([F:28])([F:29])[F:30])=[O:24]>CCO.[Na+].O>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([CH2:10][O:11][c:12]2[c:13](-[c:14]3[cH:15][cH:16][cH:17][c:18](-[n:19]4[n:20][cH:21][c:22]([C:23](=[O:24])[OH:25])[c:26]4[C:27]([F:28])([F:29])[F:30])[n:31]3)[cH:32][cH:33][cH:34][cH:35]2)[cH:36][cH:37]1\"}",
"molecule": {
"id": "b49pr1fzwz1uxuzugi1scbki",
"inchikey": "FEJSFUZVOYAGAH-UHFFFAOYSA-N",
"smiles": "COCCOc1ccc(COc2ccccc2-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)cc1"
},
"children": [
{
"id": "cmisc0akd02hm7qdd3q4xgrxo",
"routeId": "cmisc0akc02hk7qdd4yfl2sc0",
"moleculeId": "sakp0nqmj4qcsax79is72b2d",
"parentId": "cmisc0akd02hl7qdd12mrxd7l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160214956A1;0162;1911204\",\"rsmi\":\"Br[CH2:19][c:20]1[cH:21][cH:22][c:23]([O:24][CH2:25][CH2:26][O:27][CH3:28])[cH:29][cH:30]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([C:8]([F:9])([F:10])[F:11])[n:12](-[c:13]2[n:14][c:15](-[c:16]3[c:17]([OH:18])[cH:31][cH:32][cH:33][cH:34]3)[cH:35][cH:36][cH:37]2)[n:38][cH:39]1>CC(C)=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([C:8]([F:9])([F:10])[F:11])[n:12](-[c:13]2[n:14][c:15](-[c:16]3[c:17]([O:18][CH2:19][c:20]4[cH:21][cH:22][c:23]([O:24][CH2:25][CH2:26][O:27][CH3:28])[cH:29][cH:30]4)[cH:31][cH:32][cH:33][cH:34]3)[cH:35][cH:36][cH:37]2)[n:38][cH:39]1\"}",
"molecule": {
"id": "sakp0nqmj4qcsax79is72b2d",
"inchikey": "TUOHYQFQQPXJHG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(OCCOC)cc3)n2)c1C(F)(F)F"
},
"children": [
{
"id": "cmisc0akd02hn7qddkrfc37e9",
"routeId": "cmisc0akc02hk7qdd4yfl2sc0",
"moleculeId": "dqko1p5rozse4otipus0aayg",
"parentId": "cmisc0akd02hm7qdd3q4xgrxo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqko1p5rozse4otipus0aayg",
"inchikey": "JOEUJHOGCSBXGP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnn(-c2cccc(-c3ccccc3O)n2)c1C(F)(F)F"
},
"children": []
},
{
"id": "cmisc0akd02ho7qddxuxp6vyo",
"routeId": "cmisc0akc02hk7qdd4yfl2sc0",
"moleculeId": "uadamfu86smev1zo18tjg5t9",
"parentId": "cmisc0akd02hm7qdd3q4xgrxo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160214956A1;0160;1911203\",\"rsmi\":\"BrP(Br)[Br:11].O[CH2:10][c:9]1[cH:8][cH:7][c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:13][cH:12]1>ClCCl.O=C(O)O.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([CH2:10][Br:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "uadamfu86smev1zo18tjg5t9",
"inchikey": "APWWUOJJCZDCRP-UHFFFAOYSA-N",
"smiles": "COCCOc1ccc(CBr)cc1"
},
"children": [
{
"id": "cmisc0akd02hp7qddpjh2lsr7",
"routeId": "cmisc0akc02hk7qdd4yfl2sc0",
"moleculeId": "yp1gsf7hv8ml78bgl0wbgxes",
"parentId": "cmisc0akd02ho7qddxuxp6vyo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yp1gsf7hv8ml78bgl0wbgxes",
"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"children": []
},
{
"id": "cmisc0ake02hq7qdd437yqwcw",
"routeId": "cmisc0akc02hk7qdd4yfl2sc0",
"moleculeId": "js1eemmr8hai38u9yvb20rqh",
"parentId": "cmisc0akd02ho7qddxuxp6vyo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160214956A1;0158;1911202\",\"rsmi\":\"[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([CH:10]=[O:11])[cH:12][cH:13]1>CCO.Cl.O.B.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([CH2:10][OH:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "js1eemmr8hai38u9yvb20rqh",
"inchikey": "VLHXZVIRFQPRCT-UHFFFAOYSA-N",
"smiles": "COCCOc1ccc(CO)cc1"
},
"children": [
{
"id": "cmisc0ake02hr7qddsslndmel",
"routeId": "cmisc0akc02hk7qdd4yfl2sc0",
"moleculeId": "hxpp52hipr6aavbb6hfnriwd",
"parentId": "cmisc0ake02hq7qdd437yqwcw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160214956A1;0156;1911201\",\"rsmi\":\"Br[CH2:4][CH2:3][O:2][CH3:1].[OH:5][c:6]1[cH:7][cH:8][c:9]([CH:10]=[O:11])[cH:12][cH:13]1>CC(C)=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([CH:10]=[O:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "hxpp52hipr6aavbb6hfnriwd",
"inchikey": "IQCSLVHAFGNDGO-UHFFFAOYSA-N",
"smiles": "COCCOc1ccc(C=O)cc1"
},
"children": [
{
"id": "cmisc0ake02hs7qddp1apnsnz",
"routeId": "cmisc0akc02hk7qdd4yfl2sc0",
"moleculeId": "xsrr5exl070v1jivarv0kiv2",
"parentId": "cmisc0ake02hr7qddsslndmel",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xsrr5exl070v1jivarv0kiv2",
"inchikey": "YZUPZGFPHUVJKC-UHFFFAOYSA-N",
"smiles": "COCCBr"
},
"children": []
},
{
"id": "cmisc0ake02ht7qddtvh120fi",
"routeId": "cmisc0akc02hk7qdd4yfl2sc0",
"moleculeId": "mbtgobzykl39hmmfq44c172v",
"parentId": "cmisc0ake02hr7qddsslndmel",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mbtgobzykl39hmmfq44c172v",
"inchikey": "RGHHSNMVTDWUBI-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)cc1"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}