Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)CC(=C(c2ccc(O)cc2)c2ccc(-c3ccccc3CO)cc2)CC(C)(C)C1
InChiKey
HQLHBMBRYHUEKB-UHFFFAOYSA-N
Route Content Hash
c6adfae952ebf903c048a9cbb5b8e7b9511aea6869f387ad6beee5e02b0582c8
Route Signature
4ab5ccfff6c8d3941685ac1663038469bae407f73d614d48176066f39f97fd03
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": "cmisc00ay02gq19dd2san1aqk",
"signature": "4ab5ccfff6c8d3941685ac1663038469bae407f73d614d48176066f39f97fd03",
"contentHash": "c6adfae952ebf903c048a9cbb5b8e7b9511aea6869f387ad6beee5e02b0582c8",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d2u01j0a8ddzp08gwaz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01931",
"moleculeId": "jhr7suv3nbtfj2hxbys34co0",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jhr7suv3nbtfj2hxbys34co0",
"inchikey": "HQLHBMBRYHUEKB-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(=C(c2ccc(O)cc2)c2ccc(-c3ccccc3CO)cc2)CC(C)(C)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc00ay02gr19ddwy8cs4zd",
"routeId": "cmisc00ay02gq19dd2san1aqk",
"moleculeId": "jhr7suv3nbtfj2hxbys34co0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213348A1;0582;495477\",\"rsmi\":\"C[O:21][C:20](=O)[c:19]1[c:18](-[c:17]2[cH:16][cH:15][c:14]([C:6](=[C:5]3[CH2:4][C:2]([CH3:1])([CH3:3])[CH2:32][C:29]([CH3:30])([CH3:31])[CH2:28]3)[c:7]3[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]3)[cH:27][cH:26]2)[cH:25][cH:24][cH:23][cH:22]1>C1CCOC1.CCOC(C)=O.Cl.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][C:2]1([CH3:3])[CH2:4][C:5](=[C:6]([c:7]2[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]2)[c:14]2[cH:15][cH:16][c:17](-[c:18]3[c:19]([CH2:20][OH:21])[cH:22][cH:23][cH:24][cH:25]3)[cH:26][cH:27]2)[CH2:28][C:29]([CH3:30])([CH3:31])[CH2:32]1\"}",
"molecule": {
"id": "jhr7suv3nbtfj2hxbys34co0",
"inchikey": "HQLHBMBRYHUEKB-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(=C(c2ccc(O)cc2)c2ccc(-c3ccccc3CO)cc2)CC(C)(C)C1"
},
"children": [
{
"id": "cmisc00az02gs19ddh12ysjuo",
"routeId": "cmisc00ay02gq19dd2san1aqk",
"moleculeId": "b5l57ah1mrmgrz0pxxbnrsdv",
"parentId": "cmisc00ay02gr19ddwy8cs4zd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213348A1;0579;495475\",\"rsmi\":\"Br[c:11]1[cH:12][cH:13][c:14]([C:15]([c:16]2[cH:17][cH:18][c:19]([OH:20])[cH:21][cH:22]2)=[C:23]2[CH2:24][C:25]([CH3:26])([CH3:27])[CH2:28][C:29]([CH3:30])([CH3:31])[CH2:32]2)[cH:33][cH:34]1.OB(O)[c:10]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:6][cH:7][cH:8][cH:9]1>COCCOC.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](=[O:4])[c:5]1[cH:6][cH:7][cH:8][cH:9][c:10]1-[c:11]1[cH:12][cH:13][c:14]([C:15]([c:16]2[cH:17][cH:18][c:19]([OH:20])[cH:21][cH:22]2)=[C:23]2[CH2:24][C:25]([CH3:26])([CH3:27])[CH2:28][C:29]([CH3:30])([CH3:31])[CH2:32]2)[cH:33][cH:34]1\"}",
"molecule": {
"id": "b5l57ah1mrmgrz0pxxbnrsdv",
"inchikey": "PWZWFZIRTYHMFC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccccc1-c1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccc(O)cc2)cc1"
},
"children": [
{
"id": "cmisc00az02gt19ddgfewj32f",
"routeId": "cmisc00ay02gq19dd2san1aqk",
"moleculeId": "ayu3php425lvnloz9oz03w0x",
"parentId": "cmisc00az02gs19ddh12ysjuo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213348A1;0241;495300\",\"rsmi\":\"O=[C:5]1[CH2:4][C:2]([CH3:1])([CH3:3])[CH2:25][C:22]([CH3:23])([CH3:24])[CH2:21]1.O=[C:6]([c:7]1[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]1)[c:14]1[cH:15][cH:16][c:17]([Br:18])[cH:19][cH:20]1>C1CCOC1.Cl[Ti](Cl)(Cl)Cl.O=C(O)O.[K+].[K+].[Zn]>[CH3:1][C:2]1([CH3:3])[CH2:4][C:5](=[C:6]([c:7]2[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]2)[c:14]2[cH:15][cH:16][c:17]([Br:18])[cH:19][cH:20]2)[CH2:21][C:22]([CH3:23])([CH3:24])[CH2:25]1\"}",
"molecule": {
"id": "ayu3php425lvnloz9oz03w0x",
"inchikey": "QBUHASFAEIMRPX-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(=C(c2ccc(O)cc2)c2ccc(Br)cc2)CC(C)(C)C1"
},
"children": [
{
"id": "cmisc00az02gv19dd4foiizl5",
"routeId": "cmisc00ay02gq19dd2san1aqk",
"moleculeId": "d68b2oczbtp6vmolhogo3w2u",
"parentId": "cmisc00az02gt19ddgfewj32f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d68b2oczbtp6vmolhogo3w2u",
"inchikey": "OQJMHUOCLRCSED-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(=O)CC(C)(C)C1"
},
"children": []
},
{
"id": "cmisc00az02gw19dddytbzuiv",
"routeId": "cmisc00ay02gq19dd2san1aqk",
"moleculeId": "or8g4aikijgzivmtl7qp9ozi",
"parentId": "cmisc00az02gt19ddgfewj32f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213348A1;0224;495288\",\"rsmi\":\"C[O:7][c:6]1[cH:5][cH:4][c:3]([C:2](=[O:1])[c:10]2[cH:11][cH:12][c:13]([Br:14])[cH:15][cH:16]2)[cH:9][cH:8]1>Cc1ccccc1.Cl.N#N.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([OH:7])[cH:8][cH:9]1)[c:10]1[cH:11][cH:12][c:13]([Br:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "or8g4aikijgzivmtl7qp9ozi",
"inchikey": "GCSYLFJQFPSOBR-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(O)cc1)c1ccc(Br)cc1"
},
"children": [
{
"id": "cmisc00az02gx19dd9imwsbmx",
"routeId": "cmisc00ay02gq19dd2san1aqk",
"moleculeId": "mdzllrad0292efwd7q3muk2o",
"parentId": "cmisc00az02gw19dddytbzuiv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213348A1;0223;495287\",\"rsmi\":\"Cl[C:7](=[O:8])[c:9]1[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][cH:16][cH:17]1>Cl.ClCCl.[Al+3].Cl.Cl.Cl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[c:9]2[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "mdzllrad0292efwd7q3muk2o",
"inchikey": "VFMPCNWWYIQPCN-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)c2ccc(Br)cc2)cc1"
},
"children": [
{
"id": "cmisc00az02gy19dd5q5n1yho",
"routeId": "cmisc00ay02gq19dd2san1aqk",
"moleculeId": "rulk843rv2jjr6mug5kzc0jn",
"parentId": "cmisc00az02gx19dd9imwsbmx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rulk843rv2jjr6mug5kzc0jn",
"inchikey": "RDOXTESZEPMUJZ-UHFFFAOYSA-N",
"smiles": "COc1ccccc1"
},
"children": []
},
{
"id": "cmisc00az02gz19ddfurl1tvt",
"routeId": "cmisc00ay02gq19dd2san1aqk",
"moleculeId": "gt6c75pq17wdy9vmqgcdihq9",
"parentId": "cmisc00az02gx19dd9imwsbmx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "DENKGPBHLYFNGK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(Br)cc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00az02gu19dd0qbfq2n1",
"routeId": "cmisc00ay02gq19dd2san1aqk",
"moleculeId": "w9b5q4bob001vl6x3ghuz208",
"parentId": "cmisc00az02gs19ddh12ysjuo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w9b5q4bob001vl6x3ghuz208",
"inchikey": "ODAXNYMENLFYMY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccccc1B(O)O"
},
"children": []
}
]
}
]
}
}