Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OCC(N)=O)cc1
InChiKey
WPNUTHZLZGHDHJ-UHFFFAOYSA-N
Route Content Hash
600beb80d23f5c4ef2bd11ddec37e9211609d31d3dcf409380dd34e3c89a1de9
Route Signature
57d5ff4df02a6483c718e8b11b696fda997b78bfe168444ca69e33c055683bf9
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": "cmisc003201ls19dd8vzo6cfx",
"signature": "57d5ff4df02a6483c718e8b11b696fda997b78bfe168444ca69e33c055683bf9",
"contentHash": "600beb80d23f5c4ef2bd11ddec37e9211609d31d3dcf409380dd34e3c89a1de9",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc003201lr19ddsakqbe0m",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03010",
"moleculeId": "pufplvn4w8oi43vim57e1smx",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pufplvn4w8oi43vim57e1smx",
"inchikey": "WPNUTHZLZGHDHJ-UHFFFAOYSA-N",
"smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OCC(N)=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc003201lt19ddofrqre80",
"routeId": "cmisc003201ls19dd8vzo6cfx",
"moleculeId": "pufplvn4w8oi43vim57e1smx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080234199A1;0209;612489\",\"rsmi\":\"O[C:10]([CH2:9][O:8][c:7]1[cH:6][cH:5][c:4]([C:3]([CH2:2][CH3:1])=[C:15]([c:16]2[cH:17][cH:18][c:19]([OH:20])[cH:21][cH:22]2)[c:23]2[cH:24][cH:25][c:26]([OH:27])[cH:28][cH:29]2)[cH:14][cH:13]1)=[O:12].[NH3:11]>C1CCOC1.ClCCl.O=C(Cl)C(=O)Cl.O>[CH3:1][CH2:2][C:3]([c:4]1[cH:5][cH:6][c:7]([O:8][CH2:9][C:10]([NH2:11])=[O:12])[cH:13][cH:14]1)=[C:15]([c:16]1[cH:17][cH:18][c:19]([OH:20])[cH:21][cH:22]1)[c:23]1[cH:24][cH:25][c:26]([OH:27])[cH:28][cH:29]1\"}",
"molecule": {
"id": "pufplvn4w8oi43vim57e1smx",
"inchikey": "WPNUTHZLZGHDHJ-UHFFFAOYSA-N",
"smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OCC(N)=O)cc1"
},
"children": [
{
"id": "cmisc003201lu19dd8b5jggxr",
"routeId": "cmisc003201ls19dd8vzo6cfx",
"moleculeId": "j1rblct8829ks70fpbtg3rle",
"parentId": "cmisc003201lt19ddofrqre80",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080234199A1;0208;612488\",\"rsmi\":\"CC[O:12][C:10]([CH2:9][O:8][c:7]1[cH:6][cH:5][c:4]([C:3]([CH2:2][CH3:1])=[C:15]([c:16]2[cH:17][cH:18][c:19]([OH:20])[cH:21][cH:22]2)[c:23]2[cH:24][cH:25][c:26]([OH:27])[cH:28][cH:29]2)[cH:14][cH:13]1)=[O:11]>C1CCOC1.CCO.[Na+].O>[CH3:1][CH2:2][C:3]([c:4]1[cH:5][cH:6][c:7]([O:8][CH2:9][C:10](=[O:11])[OH:12])[cH:13][cH:14]1)=[C:15]([c:16]1[cH:17][cH:18][c:19]([OH:20])[cH:21][cH:22]1)[c:23]1[cH:24][cH:25][c:26]([OH:27])[cH:28][cH:29]1\"}",
"molecule": {
"id": "j1rblct8829ks70fpbtg3rle",
"inchikey": "VGBGCLVQISVXAH-UHFFFAOYSA-N",
"smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OCC(=O)O)cc1"
},
"children": [
{
"id": "cmisc003301lw19ddny93qxle",
"routeId": "cmisc003201ls19dd8vzo6cfx",
"moleculeId": "lm8njzbt2rn42zmlb2pnpal5",
"parentId": "cmisc003201lu19dd8b5jggxr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080234199A1;0205;612486\",\"rsmi\":\"O=[C:12]([c:11]1[cH:10][cH:9][c:8]([O:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:31][cH:30]1)[CH2:13][CH3:14].O=[C:15]([c:16]1[cH:17][cH:18][c:19]([OH:20])[cH:21][cH:22]1)[c:23]1[cH:24][cH:25][c:26]([OH:27])[cH:28][cH:29]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[cH:9][cH:10][c:11]([C:12]([CH2:13][CH3:14])=[C:15]([c:16]2[cH:17][cH:18][c:19]([OH:20])[cH:21][cH:22]2)[c:23]2[cH:24][cH:25][c:26]([OH:27])[cH:28][cH:29]2)[cH:30][cH:31]1\"}",
"molecule": {
"id": "lm8njzbt2rn42zmlb2pnpal5",
"inchikey": "SJSDRWZTKSPHBH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccc(C(CC)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1"
},
"children": [
{
"id": "cmisc003301lx19ddk7xhqwh1",
"routeId": "cmisc003201ls19dd8vzo6cfx",
"moleculeId": "mcxup3n1q6cnympr695qk82d",
"parentId": "cmisc003301lw19ddny93qxle",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080234199A1;0204;612485\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[cH:9][cH:10][c:11]([C:12](=[O:13])[CH2:14][CH3:15])[cH:16][cH:17]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[cH:9][cH:10][c:11]([C:12](=[O:13])[CH2:14][CH3:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "mcxup3n1q6cnympr695qk82d",
"inchikey": "HGVABXWMWFXRAO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccc(C(=O)CC)cc1"
},
"children": [
{
"id": "cmisc003301lz19ddpj0iihpk",
"routeId": "cmisc003201ls19dd8vzo6cfx",
"moleculeId": "r5oe36cyvkccq458cd47tw2n",
"parentId": "cmisc003301lx19ddk7xhqwh1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r5oe36cyvkccq458cd47tw2n",
"inchikey": "RARSHUDCJQSEFJ-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1ccc(O)cc1"
},
"children": []
},
{
"id": "cmisc003301m019ddojzdjyrn",
"routeId": "cmisc003201ls19dd8vzo6cfx",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisc003301lx19ddk7xhqwh1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"children": []
}
]
},
{
"id": "cmisc003301ly19ddymqil5f0",
"routeId": "cmisc003201ls19dd8vzo6cfx",
"moleculeId": "e4bu123dsn5z2hic0km2dbbp",
"parentId": "cmisc003301lw19ddny93qxle",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e4bu123dsn5z2hic0km2dbbp",
"inchikey": "RXNYJUSEXLAVNQ-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(O)cc1)c1ccc(O)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc003301lv19ddsld94t6f",
"routeId": "cmisc003201ls19dd8vzo6cfx",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc003201lt19ddofrqre80",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
}