Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1CCc2ccc(OCCCCN3CCN(c4noc5cc(Cl)ccc45)CC3)cc2N1
InChiKey
QAXLPMYPXZBSCF-UHFFFAOYSA-N
Route Content Hash
c31d27d98b625744b28db3b24414f0c9c9831048f5824c579bf7b67b3929ea60
Route Signature
13929b4aaeb1b819745555a121c510948c55c47c54f610d92c442bf31d684ad4
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwoa001ozfdd5ys9u8d9",
"signature": "13929b4aaeb1b819745555a121c510948c55c47c54f610d92c442bf31d684ad4",
"contentHash": "c31d27d98b625744b28db3b24414f0c9c9831048f5824c579bf7b67b3929ea60",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07i9000t5iddzwdyjhns",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03001",
"moleculeId": "srd7lgy8121fnqkjew0afuvq",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "srd7lgy8121fnqkjew0afuvq",
"inchikey": "QAXLPMYPXZBSCF-UHFFFAOYSA-N",
"smiles": "O=C1CCc2ccc(OCCCCN3CCN(c4noc5cc(Cl)ccc45)CC3)cc2N1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwob001pzfddsur4qfbq",
"routeId": "cmisbzwoa001ozfdd5ys9u8d9",
"moleculeId": "srd7lgy8121fnqkjew0afuvq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110160199A1;0107;1074932\",\"rsmi\":\"Cl[CH2:13][CH2:12][CH2:11][CH2:10][O:9][c:8]1[cH:7][cH:6][c:5]2[c:31]([cH:30]1)[NH:32][C:2](=[O:1])[CH2:3][CH2:4]2.[NH:14]1[CH2:15][CH2:16][N:17]([c:18]2[n:19][o:20][c:21]3[c:22]2[cH:23][cH:24][c:25]([Cl:26])[cH:27]3)[CH2:28][CH2:29]1>CC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]1[CH2:3][CH2:4][c:5]2[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][CH2:13][N:14]3[CH2:15][CH2:16][N:17]([c:18]4[n:19][o:20][c:21]5[c:22]4[cH:23][cH:24][c:25]([Cl:26])[cH:27]5)[CH2:28][CH2:29]3)[cH:30][c:31]2[NH:32]1\"}",
"molecule": {
"id": "srd7lgy8121fnqkjew0afuvq",
"inchikey": "QAXLPMYPXZBSCF-UHFFFAOYSA-N",
"smiles": "O=C1CCc2ccc(OCCCCN3CCN(c4noc5cc(Cl)ccc45)CC3)cc2N1"
},
"children": [
{
"id": "cmisbzwob001qzfddj0bnmqlc",
"routeId": "cmisbzwoa001ozfdd5ys9u8d9",
"moleculeId": "dtvlfzl5kaeyihiwz6w1sm6p",
"parentId": "cmisbzwob001pzfddsur4qfbq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110160199A1;0105;1074930\",\"rsmi\":\"Cl[c:8]1[c:5]2[c:4]([cH:3][c:2]([Cl:1])[cH:7][cH:6]2)[o:16][n:15]1.[NH:9]1[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]1>[Na+].O>[Cl:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[c:8]([N:9]1[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]1)[n:15][o:16]2\"}",
"molecule": {
"id": "dtvlfzl5kaeyihiwz6w1sm6p",
"inchikey": "LLNLKVNLPROIDY-UHFFFAOYSA-N",
"smiles": "Clc1ccc2c(N3CCNCC3)noc2c1"
},
"children": [
{
"id": "cmisbzwob001szfddrzvjaxj4",
"routeId": "cmisbzwoa001ozfdd5ys9u8d9",
"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
"parentId": "cmisbzwob001qzfddj0bnmqlc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bdrn9sc0m79r24owe28sdsu4",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"children": []
},
{
"id": "cmisbzwob001tzfddytfyihh0",
"routeId": "cmisbzwoa001ozfdd5ys9u8d9",
"moleculeId": "t2pmsinsch6k8b2bwmhyj4e1",
"parentId": "cmisbzwob001qzfddj0bnmqlc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t2pmsinsch6k8b2bwmhyj4e1",
"inchikey": "POPXRBHETNDMFP-UHFFFAOYSA-N",
"smiles": "Clc1ccc2c(Cl)noc2c1"
},
"children": []
}
]
},
{
"id": "cmisbzwob001rzfddtubvl78u",
"routeId": "cmisbzwoa001ozfdd5ys9u8d9",
"moleculeId": "ciz2gpkua5f05y8rcbh5imxf",
"parentId": "cmisbzwob001pzfddsur4qfbq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110160199A1;0106;1074931\",\"rsmi\":\"Br[CH2:10][CH2:11][CH2:12][CH2:13][Cl:14].[O:1]=[C:2]1[CH2:3][CH2:4][c:5]2[cH:6][cH:7][c:8]([OH:9])[cH:15][c:16]2[NH:17]1>CC(C)=O.CCCCCC.O=C(O)O.[K+].[K+]>[O:1]=[C:2]1[CH2:3][CH2:4][c:5]2[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][CH2:13][Cl:14])[cH:15][c:16]2[NH:17]1\"}",
"molecule": {
"id": "ciz2gpkua5f05y8rcbh5imxf",
"inchikey": "SRMLSNBGMDJSJH-UHFFFAOYSA-N",
"smiles": "O=C1CCc2ccc(OCCCCCl)cc2N1"
},
"children": [
{
"id": "cmisbzwoc001uzfdd76xkx56x",
"routeId": "cmisbzwoa001ozfdd5ys9u8d9",
"moleculeId": "xiz0ahodkqtblrnzirhhg49e",
"parentId": "cmisbzwob001rzfddtubvl78u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xiz0ahodkqtblrnzirhhg49e",
"inchikey": "NIDSRGCVYOEDFW-UHFFFAOYSA-N",
"smiles": "ClCCCCBr"
},
"children": []
},
{
"id": "cmisbzwoc001vzfdd2avl07dy",
"routeId": "cmisbzwoa001ozfdd5ys9u8d9",
"moleculeId": "b0439uqq8dj9l7bq3shi0i21",
"parentId": "cmisbzwob001rzfddtubvl78u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b0439uqq8dj9l7bq3shi0i21",
"inchikey": "LKLSFDWYIBUGNT-UHFFFAOYSA-N",
"smiles": "OC1=Nc2cc(O)ccc2CC1"
},
"children": []
}
]
}
]
}
}