Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CCCCCOCCOCCOCCOCCOCCOCCS(C)(=O)=O
InChiKey
VYPGBCXDVXAJPJ-UHFFFAOYSA-N
Route Content Hash
6adc9195f48bda676290f06f1a2b1d1a2646ba33ac8a82fc723293ea54b0deb0
Route Signature
b8c923f0223a31bc7cb18788614389754cac8452b509fab1a1d2e3a3cbcaf045
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fvt011vbodd2mkvrtgi",
"signature": "414a694b6fe85e18293af64138a9d6aff54f4cfea775b0d1d902e8dff1143240",
"contentHash": "33c2e4d7ee60e388ef64438f78a078fb079322776f1ba5cdc738c35ff34bb0ae",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0fvs011sboddm4xio5b0",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00735",
"moleculeId": "b8ptsjuox17kaw2r4fyd7m6z",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "b8ptsjuox17kaw2r4fyd7m6z",
"inchikey": "VYPGBCXDVXAJPJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCCCOCCOCCOCCOCCOCCOCCS(C)(=O)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0fvt011wbodd4ir0obed",
"routeId": "cmisc0fvt011vbodd2mkvrtgi",
"moleculeId": "b8ptsjuox17kaw2r4fyd7m6z",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090281023A9;0332;788966\",\"rsmi\":\"Cl[S:29]([CH3:30])(=[O:31])=[O:32].O[CH2:28][CH2:27][O:26][CH2:25][CH2:24][O:23][CH2:22][CH2:21][O:20][CH2:19][CH2:18][O:17][CH2:16][CH2:15][O:14][CH2:13][CH2:12][O:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5]>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][O:14][CH2:15][CH2:16][O:17][CH2:18][CH2:19][O:20][CH2:21][CH2:22][O:23][CH2:24][CH2:25][O:26][CH2:27][CH2:28][S:29]([CH3:30])(=[O:31])=[O:32]\"}",
"molecule": {
"id": "b8ptsjuox17kaw2r4fyd7m6z",
"inchikey": "VYPGBCXDVXAJPJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCCCOCCOCCOCCOCCOCCOCCS(C)(=O)=O"
},
"children": [
{
"id": "cmisc0fvt011xboddwdqrrecv",
"routeId": "cmisc0fvt011vbodd2mkvrtgi",
"moleculeId": "d15dl678imlleobtybdsc3t3",
"parentId": "cmisc0fvt011wbodd4ir0obed",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090281023A9;0331;788965\",\"rsmi\":\"c1ccc(C[O:29][CH2:28][CH2:27][O:26][CH2:25][CH2:24][O:23][CH2:22][CH2:21][O:20][CH2:19][CH2:18][O:17][CH2:16][CH2:15][O:14][CH2:13][CH2:12][O:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])cc1>CCO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][O:14][CH2:15][CH2:16][O:17][CH2:18][CH2:19][O:20][CH2:21][CH2:22][O:23][CH2:24][CH2:25][O:26][CH2:27][CH2:28][OH:29]\"}",
"molecule": {
"id": "d15dl678imlleobtybdsc3t3",
"inchikey": "DZLHYBZOQWFEJS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCCCOCCOCCOCCOCCOCCOCCO"
},
"children": [
{
"id": "cmisc0fvt011zboddxfjcoozy",
"routeId": "cmisc0fvt011vbodd2mkvrtgi",
"moleculeId": "fpp2ij9tr7rhuc8fpl2mk18k",
"parentId": "cmisc0fvt011xboddwdqrrecv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090281023A9;0330;788964\",\"rsmi\":\"CS(=O)(=O)O[CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:11][CH2:12][CH2:13][O:14][CH2:15][CH2:16][O:17][CH2:18][CH2:19][O:20][CH2:21][CH2:22][O:23][CH2:24][CH2:25][O:26][CH2:27][CH2:28][O:29][CH2:30][c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1>Cc1ccccc1.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][O:14][CH2:15][CH2:16][O:17][CH2:18][CH2:19][O:20][CH2:21][CH2:22][O:23][CH2:24][CH2:25][O:26][CH2:27][CH2:28][O:29][CH2:30][c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1\"}",
"molecule": {
"id": "fpp2ij9tr7rhuc8fpl2mk18k",
"inchikey": "RTWKDLQHBWDKNP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCCCOCCOCCOCCOCCOCCOCCOCc1ccccc1"
},
"children": [
{
"id": "cmisc0fvt0120boddhg66bb2k",
"routeId": "cmisc0fvt011vbodd2mkvrtgi",
"moleculeId": "nk7v6oia56yg7b2e154rvhca",
"parentId": "cmisc0fvt011zboddxfjcoozy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090281023A9;0329;788963\",\"rsmi\":\"Cl[S:12]([CH3:13])(=[O:14])=[O:15].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11]>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][S:12]([CH3:13])(=[O:14])=[O:15]\"}",
"molecule": {
"id": "nk7v6oia56yg7b2e154rvhca",
"inchikey": "CHMCRBDGDXQXQU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCCCOS(C)(=O)=O"
},
"children": [
{
"id": "cmisc0fvu0122bodd6zbs83pc",
"routeId": "cmisc0fvt011vbodd2mkvrtgi",
"moleculeId": "uai1358zppm6i8xgjziqyqli",
"parentId": "cmisc0fvt0120boddhg66bb2k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uai1358zppm6i8xgjziqyqli",
"inchikey": "HYXRUZUPCFVWAH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCCCO"
},
"children": []
},
{
"id": "cmisc0fvu0123bodd57p7e1r7",
"routeId": "cmisc0fvt011vbodd2mkvrtgi",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0fvt0120boddhg66bb2k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc0fvu0121boddchkq9il1",
"routeId": "cmisc0fvt011vbodd2mkvrtgi",
"moleculeId": "p4tx8gqbc8pi5dcz4l0ma4j6",
"parentId": "cmisc0fvt011zboddxfjcoozy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p4tx8gqbc8pi5dcz4l0ma4j6",
"inchikey": "VVBQKDDPSXBMMZ-UHFFFAOYSA-N",
"smiles": "OCCOCCOCCOCCOCCOCCOCc1ccccc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0fvt011ybodd432kr5uk",
"routeId": "cmisc0fvt011vbodd2mkvrtgi",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0fvt011wbodd4ir0obed",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
}
}