Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSCc1cccc2c(C(C)(c3ccc(Cl)cc3)C3CC3)c[nH]c12
InChiKey
AMTVLONRMMZZES-UHFFFAOYSA-N
Route Content Hash
4c26e556d089103e1b5b6a7d333d54aeb37ea633b366f912a9f6adc6ca3e5ce4
Route Signature
11f5868dbe63bdc8e980bae138be05d89953b05dff1dabb9ec5474fb23e46c64
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fyu01i4boddba7y7tik",
"signature": "2ec7de8271c8372e9e90abc513c561d5a9c31b4ea7426a2c1da53eb47d7478c6",
"contentHash": "679188b2fb723fdbb78e7415394cf7ddd55fcdbb03214859184bc7baf1f5baae",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0fyn01gtbodd131gzzpb",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-04200",
"moleculeId": "ih3g1f3r1pfyg5h0v1lilsxn",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ih3g1f3r1pfyg5h0v1lilsxn",
"inchikey": "AMTVLONRMMZZES-UHFFFAOYSA-N",
"smiles": "CSCc1cccc2c(C(C)(c3ccc(Cl)cc3)C3CC3)c[nH]c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 6
},
"rootNode": {
"id": "cmisc0fyu01i5bodda7fi5sqi",
"routeId": "cmisc0fyu01i4boddba7y7tik",
"moleculeId": "ih3g1f3r1pfyg5h0v1lilsxn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105744A1;2095;870130\",\"rsmi\":\"O[C:9]([CH3:10])([c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1)[CH:18]1[CH2:19][CH2:20]1.[CH3:1][S:2][CH2:3][c:4]1[c:5]2[nH:6][cH:7][cH:8][c:21]2[cH:22][cH:23][cH:24]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][S:2][CH2:3][c:4]1[c:5]2[nH:6][cH:7][c:8]([C:9]([CH3:10])([c:11]3[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]3)[CH:18]3[CH2:19][CH2:20]3)[c:21]2[cH:22][cH:23][cH:24]1\"}",
"molecule": {
"id": "ih3g1f3r1pfyg5h0v1lilsxn",
"inchikey": "AMTVLONRMMZZES-UHFFFAOYSA-N",
"smiles": "CSCc1cccc2c(C(C)(c3ccc(Cl)cc3)C3CC3)c[nH]c12"
},
"children": [
{
"id": "cmisc0fyu01i6boddrweyxk1g",
"routeId": "cmisc0fyu01i4boddba7y7tik",
"moleculeId": "z1mhuee3osv595vhf8j6djc5",
"parentId": "cmisc0fyu01i5bodda7fi5sqi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z1mhuee3osv595vhf8j6djc5",
"inchikey": "OSFCGPVNQAPOHW-UHFFFAOYSA-N",
"smiles": "CC(O)(c1ccc(Cl)cc1)C1CC1"
},
"children": []
},
{
"id": "cmisc0fyu01i7bodd9vtipwle",
"routeId": "cmisc0fyu01i4boddba7y7tik",
"moleculeId": "wtd2q290nkciheke3ljolusk",
"parentId": "cmisc0fyu01i5bodda7fi5sqi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105744A1;0594;869861\",\"rsmi\":\"CC(C)(C)OC(=O)[n:6]1[c:5]2[c:4]([CH2:3][S:2][CH3:1])[cH:12][cH:11][cH:10][c:9]2[cH:8][cH:7]1>CO.CO.[Na+]>[CH3:1][S:2][CH2:3][c:4]1[c:5]2[nH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "wtd2q290nkciheke3ljolusk",
"inchikey": "MWICXUYIQYTEBI-UHFFFAOYSA-N",
"smiles": "CSCc1cccc2cc[nH]c12"
},
"children": [
{
"id": "cmisc0fyu01i8boddgfr6yh1r",
"routeId": "cmisc0fyu01i4boddba7y7tik",
"moleculeId": "rc86zp2ipw93wq03qknwkxeb",
"parentId": "cmisc0fyu01i7bodd9vtipwle",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105744A1;0590;869860\",\"rsmi\":\"Br[CH2:3][c:4]1[c:5]2[c:6]([cH:7][cH:8][cH:9]1)[cH:10][cH:11][n:12]2[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19].[CH3:1][SH:2]>CN(C)C=O.O.[Na+]>[CH3:1][S:2][CH2:3][c:4]1[c:5]2[c:6]([cH:7][cH:8][cH:9]1)[cH:10][cH:11][n:12]2[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
"molecule": {
"id": "rc86zp2ipw93wq03qknwkxeb",
"inchikey": "LAZXJPGSRYASCK-UHFFFAOYSA-N",
"smiles": "CSCc1cccc2ccn(C(=O)OC(C)(C)C)c12"
},
"children": [
{
"id": "cmisc0fyu01i9boddembnibaw",
"routeId": "cmisc0fyu01i4boddba7y7tik",
"moleculeId": "z0oxvf5miw8946igvhysj1i4",
"parentId": "cmisc0fyu01i8boddgfr6yh1r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z0oxvf5miw8946igvhysj1i4",
"inchikey": "YVGLGHAMSGVDOZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)n1ccc2cccc(CBr)c21"
},
"children": []
},
{
"id": "cmisc0fyu01iabodd3d84deve",
"routeId": "cmisc0fyu01i4boddba7y7tik",
"moleculeId": "gzrtyhv3taxj4o560npyiupv",
"parentId": "cmisc0fyu01i8boddgfr6yh1r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gzrtyhv3taxj4o560npyiupv",
"inchikey": "LSDPWZHWYPCBBB-UHFFFAOYSA-N",
"smiles": "CS"
},
"children": []
}
]
}
]
}
]
}
}