Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1sc2ncc(NC(C)=O)cc2c1OCC(=O)OC(C)(C)C
InChiKey
WHFPFFFFYNKHQE-UHFFFAOYSA-N
Route Content Hash
2a3e5cdf60fe467dac3261cb4c8f5923226a512dbaa509f063dc899e4e42adfb
Route Signature
29a23694ee6cfc4ef302e926dbe1befbd48085c0fc05d920901c1c7c59ca4d9d
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc006w020g19ddr7xm0xhi",
"signature": "29a23694ee6cfc4ef302e926dbe1befbd48085c0fc05d920901c1c7c59ca4d9d",
"contentHash": "2a3e5cdf60fe467dac3261cb4c8f5923226a512dbaa509f063dc899e4e42adfb",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d0i018ja8ddug89zw18",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05123",
"moleculeId": "psaisu5fow76gj2mc91qhzg9",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "psaisu5fow76gj2mc91qhzg9",
"inchikey": "WHFPFFFFYNKHQE-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sc2ncc(NC(C)=O)cc2c1OCC(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc006x020h19ddimp5r7zl",
"routeId": "cmisc006w020g19ddr7xm0xhi",
"moleculeId": "psaisu5fow76gj2mc91qhzg9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090048286A1;0225;670015\",\"rsmi\":\"CC(=O)O[C:20]([CH3:21])=[O:22].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]2[cH:17][c:18]([NH2:19])[cH:23][n:24][c:25]2[s:26]1>Cl.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]2[cH:17][c:18]([NH:19][C:20]([CH3:21])=[O:22])[cH:23][n:24][c:25]2[s:26]1\"}",
"molecule": {
"id": "psaisu5fow76gj2mc91qhzg9",
"inchikey": "WHFPFFFFYNKHQE-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sc2ncc(NC(C)=O)cc2c1OCC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc006x020i19dd0ufmvis1",
"routeId": "cmisc006w020g19ddr7xm0xhi",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc006x020h19ddimp5r7zl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc006x020j19ddvdke5nz8",
"routeId": "cmisc006w020g19ddr7xm0xhi",
"moleculeId": "l6vsqgwvupgdobpepsdx4484",
"parentId": "cmisc006x020h19ddimp5r7zl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090048286A1;0223;670014\",\"rsmi\":\"O=[N+:19]([O-])[c:18]1[cH:17][c:16]2[c:6]([O:7][CH2:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[c:5]([C:3]([O:2][CH3:1])=[O:4])[s:23][c:22]2[n:21][cH:20]1>CC(=O)O.CC(=O)O.N#N.B.[Cu+2].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]2[cH:17][c:18]([NH2:19])[cH:20][n:21][c:22]2[s:23]1\"}",
"molecule": {
"id": "l6vsqgwvupgdobpepsdx4484",
"inchikey": "ZSUSPMNLVZPKEL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sc2ncc(N)cc2c1OCC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc006x020k19ddcf4w05fr",
"routeId": "cmisc006w020g19ddr7xm0xhi",
"moleculeId": "zvwi44q24erc5ow9h38zfx4z",
"parentId": "cmisc006x020j19ddvdke5nz8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090048286A1;0221;670013\",\"rsmi\":\"Br[CH2:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[c:16]2[cH:17][c:18]([N+:19](=[O:20])[O-:21])[cH:22][n:23][c:24]2[s:25]1>CN(C)C=O.Cl.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]2[cH:17][c:18]([N+:19](=[O:20])[O-:21])[cH:22][n:23][c:24]2[s:25]1\"}",
"molecule": {
"id": "zvwi44q24erc5ow9h38zfx4z",
"inchikey": "ZNSLVBGFEFTYTO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sc2ncc([N+](=O)[O-])cc2c1OCC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc006x020l19ddndz5c5a7",
"routeId": "cmisc006w020g19ddr7xm0xhi",
"moleculeId": "dqst17sbnokhoeaygztn4mle",
"parentId": "cmisc006x020k19ddcf4w05fr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqst17sbnokhoeaygztn4mle",
"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
"children": []
},
{
"id": "cmisc006y020m19ddg80jb9f7",
"routeId": "cmisc006w020g19ddr7xm0xhi",
"moleculeId": "njhj7i3a7vwvwlwfnnvm6pcu",
"parentId": "cmisc006x020k19ddcf4w05fr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090048286A1;0219;670012\",\"rsmi\":\"CO[C:6](=[O:7])[c:8]1[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][n:15][c:16]1Cl.[CH3:1][O:2][C:3](=[O:4])[CH2:5][SH:17]>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[c:8]2[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][n:15][c:16]2[s:17]1\"}",
"molecule": {
"id": "njhj7i3a7vwvwlwfnnvm6pcu",
"inchikey": "ATVKIMNWWOXNHR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sc2ncc([N+](=O)[O-])cc2c1O"
},
"children": [
{
"id": "cmisc006y020n19ddjyuos6y2",
"routeId": "cmisc006w020g19ddr7xm0xhi",
"moleculeId": "x897prn9b3d8swmml6itohcs",
"parentId": "cmisc006y020m19ddg80jb9f7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x897prn9b3d8swmml6itohcs",
"inchikey": "MKIJJIMOAABWGF-UHFFFAOYSA-N",
"smiles": "COC(=O)CS"
},
"children": []
},
{
"id": "cmisc006y020o19dd8yhood3z",
"routeId": "cmisc006w020g19ddr7xm0xhi",
"moleculeId": "cdr369n144hqic8pu8dlk0ve",
"parentId": "cmisc006y020m19ddg80jb9f7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cdr369n144hqic8pu8dlk0ve",
"inchikey": "IPSMDDVNXJKYRH-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc([N+](=O)[O-])cnc1Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
}