Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1c(N)c(F)c(F)c2c1[nH]c(=O)n2-c1ccc(I)cc1F
InChiKey
UHKIQACVEVZFRU-UHFFFAOYSA-N
Route Content Hash
5347ce4764b39bfbd34ab544cc23aa6232da65feceff27038a62f38dfae215bb
Route Signature
49afedc6344239e5eed25cb03a70c493b06f14d5d497eee2623b9886bf4e6ccf
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dcw02vha8ddzr8vqu4v",
"signature": "9cf7c7a6115b7399b0c62d216bda38c6562239f509511deea0363823ab593bbe",
"contentHash": "7c52ebe095a01478e19449144d8a83be2c18fdf0df005752ed17bd583438c3b9",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0dcv02vea8ddes05ph38",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00849",
"moleculeId": "mcd1iadkgbmdc94r1067pwgl",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mcd1iadkgbmdc94r1067pwgl",
"inchikey": "UHKIQACVEVZFRU-UHFFFAOYSA-N",
"smiles": "COc1c(N)c(F)c(F)c2c1[nH]c(=O)n2-c1ccc(I)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0dcw02via8ddt8zqremp",
"routeId": "cmisc0dcw02vha8ddzr8vqu4v",
"moleculeId": "mcd1iadkgbmdc94r1067pwgl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245209A1;0201;1277198\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[c:11]2[c:10]([c:8]([F:9])[c:6]1[F:7])[n:15](-[c:16]1[c:17]([F:18])[cH:19][c:20]([I:21])[cH:22][cH:23]1)[c:13](=[O:14])[nH:12]2>CCCCCC.CCOC(C)=O.Cl.[Zn]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[c:6]([F:7])[c:8]([F:9])[c:10]2[c:11]1[nH:12][c:13](=[O:14])[n:15]2-[c:16]1[c:17]([F:18])[cH:19][c:20]([I:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "mcd1iadkgbmdc94r1067pwgl",
"inchikey": "UHKIQACVEVZFRU-UHFFFAOYSA-N",
"smiles": "COc1c(N)c(F)c(F)c2c1[nH]c(=O)n2-c1ccc(I)cc1F"
},
"children": [
{
"id": "cmisc0dcw02vja8ddn5x6my2u",
"routeId": "cmisc0dcw02vha8ddzr8vqu4v",
"moleculeId": "ub0ubkaswffpkdm9erupqned",
"parentId": "cmisc0dcw02via8ddt8zqremp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245209A1;0197;1277197\",\"rsmi\":\"O[N+:5](=[O:6])[O-:7].[CH3:1][O:2][c:3]1[cH:4][c:8]([F:9])[c:10]([F:11])[c:12]2[c:13]1[nH:14][c:15](=[O:16])[n:17]2-[c:18]1[c:19]([F:20])[cH:21][c:22]([I:23])[cH:24][cH:25]1>CCCCCC.CCOC(C)=O>[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[c:8]([F:9])[c:10]([F:11])[c:12]2[c:13]1[nH:14][c:15](=[O:16])[n:17]2-[c:18]1[c:19]([F:20])[cH:21][c:22]([I:23])[cH:24][cH:25]1\"}",
"molecule": {
"id": "ub0ubkaswffpkdm9erupqned",
"inchikey": "GEZRPICAVCBLHG-UHFFFAOYSA-N",
"smiles": "COc1c([N+](=O)[O-])c(F)c(F)c2c1[nH]c(=O)n2-c1ccc(I)cc1F"
},
"children": [
{
"id": "cmisc0dcw02vka8ddbyroura1",
"routeId": "cmisc0dcw02vha8ddzr8vqu4v",
"moleculeId": "w6tt9i4ispm4gfyl9j48wn8g",
"parentId": "cmisc0dcw02vja8ddn5x6my2u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245209A1;0193;1277196\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][c:5]([F:6])[c:7]([F:8])[c:9]([NH:14][c:15]2[c:16]([F:17])[cH:18][c:19]([I:20])[cH:21][cH:22]2)[c:10]1[NH2:11].c1cn([C:12](n2ccnc2)=[O:13])cn1>CCCCCC.CCOC(C)=O.ClCCl>[CH3:1][O:2][c:3]1[cH:4][c:5]([F:6])[c:7]([F:8])[c:9]2[c:10]1[nH:11][c:12](=[O:13])[n:14]2-[c:15]1[c:16]([F:17])[cH:18][c:19]([I:20])[cH:21][cH:22]1\"}",
"molecule": {
"id": "w6tt9i4ispm4gfyl9j48wn8g",
"inchikey": "YPFLLTAFCYQUGO-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c(F)c2c1[nH]c(=O)n2-c1ccc(I)cc1F"
},
"children": [
{
"id": "cmisc0dcw02vma8ddw9cysv6f",
"routeId": "cmisc0dcw02vha8ddzr8vqu4v",
"moleculeId": "if2jneiusxv1wpfvnbz2fcbt",
"parentId": "cmisc0dcw02vka8ddbyroura1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "if2jneiusxv1wpfvnbz2fcbt",
"inchikey": "HZMCKCFNDFZVCM-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N"
},
"children": []
},
{
"id": "cmisc0dcx02vna8ddl06hptyf",
"routeId": "cmisc0dcw02vha8ddzr8vqu4v",
"moleculeId": "yvng3agfpklq6vokgqad9bx1",
"parentId": "cmisc0dcw02vka8ddbyroura1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yvng3agfpklq6vokgqad9bx1",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"children": []
}
]
},
{
"id": "cmisc0dcw02vla8dd9f8lu2yj",
"routeId": "cmisc0dcw02vha8ddzr8vqu4v",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0dcw02vja8ddn5x6my2u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
}