Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OC2CCCC2)c(-c2cc(C(F)(F)F)ccc2Cl)c1
InChiKey
UCFBUCVIBJVXEU-NHCUHLMSSA-N
Route Content Hash
f7e49bcc8d2b4e97ae3c9aabcfe19d03093daaa112bc687e1001d9d24f875049
Route Signature
1af621ce54c49fa9de5c25a5f4e7f1ba193979c10bfa3b741261f1f36da4df2b
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": "cmisc005901tq19ddqvofm6pn",
"signature": "1af621ce54c49fa9de5c25a5f4e7f1ba193979c10bfa3b741261f1f36da4df2b",
"contentHash": "f7e49bcc8d2b4e97ae3c9aabcfe19d03093daaa112bc687e1001d9d24f875049",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc005801tp19ddp1pw90xw",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02968",
"moleculeId": "z6l72bqq1yomcy18smj83xod",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "z6l72bqq1yomcy18smj83xod",
"inchikey": "UCFBUCVIBJVXEU-NHCUHLMSSA-N",
"smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OC2CCCC2)c(-c2cc(C(F)(F)F)ccc2Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc005901tr19ddoxcix2vq",
"routeId": "cmisc005901tq19ddqvofm6pn",
"moleculeId": "z6l72bqq1yomcy18smj83xod",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07229999B2;0395;791459\",\"rsmi\":\"O[C:2](=[O:1])[c:11]1[cH:12][n:13][c:14]([O:15][CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20]2)[c:21](-[c:22]2[c:23]([Cl:24])[cH:25][cH:26][c:27]([C:28]([F:29])([F:30])[F:31])[cH:32]2)[cH:33]1.[NH2:3][C@@H:4]1[CH2:5][CH2:6][CH2:7][CH2:8][C@H:9]1[OH:10]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F>[O:1]=[C:2]([NH:3][C@@H:4]1[CH2:5][CH2:6][CH2:7][CH2:8][C@H:9]1[OH:10])[c:11]1[cH:12][n:13][c:14]([O:15][CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20]2)[c:21](-[c:22]2[c:23]([Cl:24])[cH:25][cH:26][c:27]([C:28]([F:29])([F:30])[F:31])[cH:32]2)[cH:33]1\"}",
"molecule": {
"id": "z6l72bqq1yomcy18smj83xod",
"inchikey": "UCFBUCVIBJVXEU-NHCUHLMSSA-N",
"smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OC2CCCC2)c(-c2cc(C(F)(F)F)ccc2Cl)c1"
},
"children": [
{
"id": "cmisc005901ts19dd4jb5nx55",
"routeId": "cmisc005901tq19ddqvofm6pn",
"moleculeId": "mjg749wzn9cclhophowxp4oa",
"parentId": "cmisc005901tr19ddoxcix2vq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mjg749wzn9cclhophowxp4oa",
"inchikey": "PQMCFTMVQORYJC-PHDIDXHHSA-N",
"smiles": "N[C@@H]1CCCC[C@H]1O"
},
"children": []
},
{
"id": "cmisc005901tt19ddm68zgsjf",
"routeId": "cmisc005901tq19ddqvofm6pn",
"moleculeId": "k8tpvdryp8hk10ry52v43yd1",
"parentId": "cmisc005901tr19ddoxcix2vq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07229999B2;0394;791458\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[cH:5][c:6](-[c:7]2[c:8]([Cl:9])[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17]2)[c:18]([O:19][CH:20]2[CH2:21][CH2:22][CH2:23][CH2:24]2)[n:25][cH:26]1>C1COCCO1.O.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6](-[c:7]2[c:8]([Cl:9])[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17]2)[c:18]([O:19][CH:20]2[CH2:21][CH2:22][CH2:23][CH2:24]2)[n:25][cH:26]1\"}",
"molecule": {
"id": "k8tpvdryp8hk10ry52v43yd1",
"inchikey": "HHMPTAGUHFSQJT-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cnc(OC2CCCC2)c(-c2cc(C(F)(F)F)ccc2Cl)c1"
},
"children": [
{
"id": "cmisc005901tu19dd9dvvs2rs",
"routeId": "cmisc005901tq19ddqvofm6pn",
"moleculeId": "s68re1egmcy5j3nm31fzi050",
"parentId": "cmisc005901tt19ddm68zgsjf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07229999B2;0393;791457\",\"rsmi\":\"Br[c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:27][n:26][c:19]1[O:20][CH:21]1[CH2:22][CH2:23][CH2:24][CH2:25]1.OB(O)[c:8]1[c:9]([Cl:10])[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18]1>CC(=O)O.CC(=O)O.CCN(CC)CC.CN(C)C=O.[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7](-[c:8]2[c:9]([Cl:10])[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18]2)[c:19]([O:20][CH:21]2[CH2:22][CH2:23][CH2:24][CH2:25]2)[n:26][cH:27]1\"}",
"molecule": {
"id": "s68re1egmcy5j3nm31fzi050",
"inchikey": "WXOGWJYVMRCTCA-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cnc(OC2CCCC2)c(-c2cc(C(F)(F)F)ccc2Cl)c1"
},
"children": [
{
"id": "cmisc005a01tv19ddnpxy2r9j",
"routeId": "cmisc005901tq19ddqvofm6pn",
"moleculeId": "jeuifd8h7pmxlb1c2ghc7s83",
"parentId": "cmisc005901tu19dd9dvvs2rs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07229999B2;0392;791456\",\"rsmi\":\"Cl[c:9]1[c:7]([Br:8])[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:17][n:16]1.[OH:10][CH:11]1[CH2:12][CH2:13][CH2:14][CH2:15]1>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[c:9]([O:10][CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15]2)[n:16][cH:17]1\"}",
"molecule": {
"id": "jeuifd8h7pmxlb1c2ghc7s83",
"inchikey": "CCHIZMXOHAPQSD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cnc(OC2CCCC2)c(Br)c1"
},
"children": [
{
"id": "cmisc005a01tx19dd2say2g68",
"routeId": "cmisc005901tq19ddqvofm6pn",
"moleculeId": "esiwiaqgu8v3rzlq08wll98w",
"parentId": "cmisc005a01tv19ddnpxy2r9j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "esiwiaqgu8v3rzlq08wll98w",
"inchikey": "WINGWVOUOFMOJQ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cnc(Cl)c(Br)c1"
},
"children": []
},
{
"id": "cmisc005a01ty19ddvtpn9mhz",
"routeId": "cmisc005901tq19ddqvofm6pn",
"moleculeId": "fwalssfic2lsedbgjwt9uegm",
"parentId": "cmisc005a01tv19ddnpxy2r9j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fwalssfic2lsedbgjwt9uegm",
"inchikey": "XCIXKGXIYUWCLL-UHFFFAOYSA-N",
"smiles": "OC1CCCC1"
},
"children": []
}
]
},
{
"id": "cmisc005a01tw19ddqha3wxs8",
"routeId": "cmisc005901tq19ddqvofm6pn",
"moleculeId": "wxmi8grs8mfidl6d9rk1rd15",
"parentId": "cmisc005901tu19dd9dvvs2rs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wxmi8grs8mfidl6d9rk1rd15",
"inchikey": "YVMXEHZEYONARR-UHFFFAOYSA-N",
"smiles": "OB(O)c1cc(C(F)(F)F)ccc1Cl"
},
"children": []
}
]
}
]
}
]
}
}