Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-c2ccc3c4ccc(Br)cc4n(-c4ccccc4)c3c2)c(-c2ccccc2)c1
InChiKey
BVYPIZVGONQILG-UHFFFAOYSA-N
Route Content Hash
df52316b1ecf4a29dd98f9df4a40ddfe95b2922853752dda0b73dc0d125c7810
Route Signature
801348d416e1a5e94721290f9a3bed3916ac6d4553dda8d63ea03ba18afae5f3
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": "cmisc07ot00km5iddlxe8nyaz",
"signature": "801348d416e1a5e94721290f9a3bed3916ac6d4553dda8d63ea03ba18afae5f3",
"contentHash": "df52316b1ecf4a29dd98f9df4a40ddfe95b2922853752dda0b73dc0d125c7810",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07ot00kl5iddzc7oaz5b",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07087",
"moleculeId": "rh70hqcfd88fydzat9lg4wfr",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "rh70hqcfd88fydzat9lg4wfr",
"inchikey": "BVYPIZVGONQILG-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccc3c4ccc(Br)cc4n(-c4ccccc4)c3c2)c(-c2ccccc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07ot00kn5iddnk019z9d",
"routeId": "cmisc07ot00km5iddlxe8nyaz",
"moleculeId": "rh70hqcfd88fydzat9lg4wfr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160204345A1;0043;1907518\",\"rsmi\":\"Br[c:13]1[cH:14][cH:15][c:16]2[c:17]([cH:18]1)[n:19](-[c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1)[c:26]1[c:27]2[cH:28][cH:29][c:30]([Br:31])[cH:32]1.OB(O)[c:12]1[c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:4][c:3]([O:2][CH3:1])[cH:34][cH:33]1>CCO.Cc1ccccc1.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[c:12](-[c:13]2[cH:14][cH:15][c:16]3[c:17]([cH:18]2)[n:19](-[c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[c:26]2[c:27]3[cH:28][cH:29][c:30]([Br:31])[cH:32]2)[cH:33][cH:34]1\"}",
"molecule": {
"id": "rh70hqcfd88fydzat9lg4wfr",
"inchikey": "BVYPIZVGONQILG-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccc3c4ccc(Br)cc4n(-c4ccccc4)c3c2)c(-c2ccccc2)c1"
},
"children": [
{
"id": "cmisc07ot00ko5iddci5auomx",
"routeId": "cmisc07ot00km5iddlxe8nyaz",
"moleculeId": "ex6xplh8cpacc5v1a2f0mav4",
"parentId": "cmisc07ot00kn5iddnk019z9d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160204345A1;0035;1907517\",\"rsmi\":\"I[c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[nH:8][c:15]1[c:16]2[cH:17][cH:18][c:19]([Br:20])[cH:21]1>CN(C)C=O.O=C(O)O.[Cu].[K+].[K+]>[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8](-[c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[c:15]1[c:16]2[cH:17][cH:18][c:19]([Br:20])[cH:21]1\"}",
"molecule": {
"id": "ex6xplh8cpacc5v1a2f0mav4",
"inchikey": "MDXCDMSVFQIDGN-UHFFFAOYSA-N",
"smiles": "Brc1ccc2c3ccc(Br)cc3n(-c3ccccc3)c2c1"
},
"children": [
{
"id": "cmisc07ou00kq5iddf5vaduy2",
"routeId": "cmisc07ot00km5iddlxe8nyaz",
"moleculeId": "snmq5hp0dtjo07scehsbrgl0",
"parentId": "cmisc07ot00ko5iddci5auomx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "snmq5hp0dtjo07scehsbrgl0",
"inchikey": "QPTWWBLGJZWRAV-UHFFFAOYSA-N",
"smiles": "Brc1ccc2c(c1)[nH]c1cc(Br)ccc12"
},
"children": []
},
{
"id": "cmisc07ou00kr5iddjgkq4jvo",
"routeId": "cmisc07ot00km5iddlxe8nyaz",
"moleculeId": "cbdo8dby6pv89gtwpx32m52s",
"parentId": "cmisc07ot00ko5iddci5auomx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cbdo8dby6pv89gtwpx32m52s",
"inchikey": "SNHMUERNLJLMHN-UHFFFAOYSA-N",
"smiles": "Ic1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc07ot00kp5idd6oi80j1o",
"routeId": "cmisc07ot00km5iddlxe8nyaz",
"moleculeId": "ltgorucdkf2oislhmbpsx0gu",
"parentId": "cmisc07ot00kn5iddnk019z9d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160204345A1;0023;1907513\",\"rsmi\":\"Br[c:12]1[c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:4][c:3]([O:2][CH3:1])[cH:17][cH:16]1.CO[B:13]([O:14]C)[O:15]C>C1CCOC1.CCCCCC.Cl.[Li]CCCC>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[c:12]([B:13]([OH:14])[OH:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "ltgorucdkf2oislhmbpsx0gu",
"inchikey": "SLFYIKDVFBUBHZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(B(O)O)c(-c2ccccc2)c1"
},
"children": [
{
"id": "cmisc07ou00ks5iddg7kq3rtf",
"routeId": "cmisc07ot00km5iddlxe8nyaz",
"moleculeId": "akho0d8fx632y5ypnou3jsp2",
"parentId": "cmisc07ot00kp5idd6oi80j1o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "akho0d8fx632y5ypnou3jsp2",
"inchikey": "WRECIMRULFAWHA-UHFFFAOYSA-N",
"smiles": "COB(OC)OC"
},
"children": []
},
{
"id": "cmisc07ou00kt5iddituj51gw",
"routeId": "cmisc07ot00km5iddlxe8nyaz",
"moleculeId": "t6ydf9wzl43a6a19sxe9orap",
"parentId": "cmisc07ot00kp5idd6oi80j1o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t6ydf9wzl43a6a19sxe9orap",
"inchikey": "AAPPVJOSKIDDRU-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(-c2ccccc2)c1"
},
"children": []
}
]
}
]
}
}