Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(OCCOCc2ccccc2)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChiKey
KRKOKBZKRFJGCG-UHFFFAOYSA-N
Route Content Hash
2addc13294c53995c81f12e7b50d7cf4833866c8eb397c579801bb50ba15cefd
Route Signature
0302d92aa3de908006b38c6a8fba26365a4a0ebd091c8a56f2450e8c7615b0e2
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwro00cwzfdd1akjxxph",
"signature": "0302d92aa3de908006b38c6a8fba26365a4a0ebd091c8a56f2450e8c7615b0e2",
"contentHash": "2addc13294c53995c81f12e7b50d7cf4833866c8eb397c579801bb50ba15cefd",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwro00cvzfddocr96vj5",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-02068",
"moleculeId": "k9s4r3oqxt2m27v53nqt2qyc",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "k9s4r3oqxt2m27v53nqt2qyc",
"inchikey": "KRKOKBZKRFJGCG-UHFFFAOYSA-N",
"smiles": "COc1ccc(OCCOCc2ccccc2)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwrp00cxzfdd509vdmax",
"routeId": "cmisbzwro00cwzfdd1akjxxph",
"moleculeId": "k9s4r3oqxt2m27v53nqt2qyc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110097269A1;0306;1042594\",\"rsmi\":\"CC(=O)O[C:8]([CH3:9])=[O:10].[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][NH:7][c:11]2[c:12]([O:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][cH:21][c:22]([F:23])[cH:24]2)[c:25]([O:26][CH2:27][CH2:28][O:29][CH2:30][c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[cH:37][cH:38]1>c1ccncc1>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][N:7]([C:8]([CH3:9])=[O:10])[c:11]2[c:12]([O:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][cH:21][c:22]([F:23])[cH:24]2)[c:25]([O:26][CH2:27][CH2:28][O:29][CH2:30][c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[cH:37][cH:38]1\"}",
"molecule": {
"id": "k9s4r3oqxt2m27v53nqt2qyc",
"inchikey": "KRKOKBZKRFJGCG-UHFFFAOYSA-N",
"smiles": "COc1ccc(OCCOCc2ccccc2)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1"
},
"children": [
{
"id": "cmisbzwrp00cyzfddcmyt2ogz",
"routeId": "cmisbzwro00cwzfdd1akjxxph",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisbzwrp00cxzfdd509vdmax",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisbzwrp00czzfdddbr1uty4",
"routeId": "cmisbzwro00cwzfdd1akjxxph",
"moleculeId": "oavfo5f70bmvqaa45pwenl93",
"parentId": "cmisbzwrp00cxzfdd509vdmax",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110097269A1;0304;1042593\",\"rsmi\":\"O=[CH:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:35][cH:34][c:22]1[O:23][CH2:24][CH2:25][O:26][CH2:27][c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1.[NH2:7][c:8]1[c:9]([O:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18][c:19]([F:20])[cH:21]1>CC(Cl)Cl.O.[Na]>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][NH:7][c:8]2[c:9]([O:10][c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][cH:18][c:19]([F:20])[cH:21]2)[c:22]([O:23][CH2:24][CH2:25][O:26][CH2:27][c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[cH:34][cH:35]1\"}",
"molecule": {
"id": "oavfo5f70bmvqaa45pwenl93",
"inchikey": "LEFJBJUNJLJVMI-UHFFFAOYSA-N",
"smiles": "COc1ccc(OCCOCc2ccccc2)c(CNc2cc(F)ccc2Oc2ccccc2)c1"
},
"children": [
{
"id": "cmisbzwrq00d0zfdd3pqjfh4x",
"routeId": "cmisbzwro00cwzfdd1akjxxph",
"moleculeId": "rglmfbbluaw45n4bedood8bv",
"parentId": "cmisbzwrp00czzfdddbr1uty4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110097269A1;0303;1042592\",\"rsmi\":\"Br[CH2:10][CH2:11][O:12][CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([CH:6]=[O:7])[c:8]([OH:9])[cH:20][cH:21]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH:6]=[O:7])[c:8]([O:9][CH2:10][CH2:11][O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21]1\"}",
"molecule": {
"id": "rglmfbbluaw45n4bedood8bv",
"inchikey": "NNQKFNAHSWRUTF-UHFFFAOYSA-N",
"smiles": "COc1ccc(OCCOCc2ccccc2)c(C=O)c1"
},
"children": [
{
"id": "cmisbzwrq00d2zfdd3r6kq4ep",
"routeId": "cmisbzwro00cwzfdd1akjxxph",
"moleculeId": "oh84q57glr6n6423b7wochh2",
"parentId": "cmisbzwrq00d0zfdd3pqjfh4x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oh84q57glr6n6423b7wochh2",
"inchikey": "FWOHDAGPWDEWIB-UHFFFAOYSA-N",
"smiles": "BrCCOCc1ccccc1"
},
"children": []
},
{
"id": "cmisbzwrq00d3zfdd05dxzld9",
"routeId": "cmisbzwro00cwzfdd1akjxxph",
"moleculeId": "sooc673yd4t5mlsmqbcy9sh8",
"parentId": "cmisbzwrq00d0zfdd3pqjfh4x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sooc673yd4t5mlsmqbcy9sh8",
"inchikey": "FZHSPPYCNDYIKD-UHFFFAOYSA-N",
"smiles": "COc1ccc(O)c(C=O)c1"
},
"children": []
}
]
},
{
"id": "cmisbzwrq00d1zfdd55eozu5r",
"routeId": "cmisbzwro00cwzfdd1akjxxph",
"moleculeId": "dqculjo7k2bjn3js86uwi3fh",
"parentId": "cmisbzwrp00czzfdddbr1uty4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110097269A1;0296;1042587\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([O:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[cH:11][cH:12][c:13]([F:14])[cH:15]1>CC(C)O.[H][H].[Pd]>[NH2:1][c:2]1[c:3]([O:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[cH:11][cH:12][c:13]([F:14])[cH:15]1\"}",
"molecule": {
"id": "dqculjo7k2bjn3js86uwi3fh",
"inchikey": "RMYDPTVQMJEGLG-UHFFFAOYSA-N",
"smiles": "Nc1cc(F)ccc1Oc1ccccc1"
},
"children": [
{
"id": "cmisbzwrq00d4zfdd7oegxs8g",
"routeId": "cmisbzwro00cwzfdd1akjxxph",
"moleculeId": "mpo2kvn0sot4chdgj0zm5vxw",
"parentId": "cmisbzwrq00d1zfdd55eozu5r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mpo2kvn0sot4chdgj0zm5vxw",
"inchikey": "ZFDSQQMBTWGBJO-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(F)ccc1Oc1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}