Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1cccc(OCCCN2CCCCC2)c1
InChiKey
YWNWNXRFIQGSQT-UHFFFAOYSA-N
Route Content Hash
726f6a4cf40f3a7e29af93470d678d1e0ca11a950e1ba2e7c65d71773e8d9007
Route Signature
2bc609a0b73b4f5cc89e8ac417f9ca0c2cbe52faa086804aa8322c0efa1b8897
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzyt015u19ddgp6uvwoy",
"signature": "2bc609a0b73b4f5cc89e8ac417f9ca0c2cbe52faa086804aa8322c0efa1b8897",
"contentHash": "726f6a4cf40f3a7e29af93470d678d1e0ca11a950e1ba2e7c65d71773e8d9007",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzyt015t19ddxd6pfead",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04166",
"moleculeId": "atgx04c7kgbzosfnef5p0skw",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "atgx04c7kgbzosfnef5p0skw",
"inchikey": "YWNWNXRFIQGSQT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(OCCCN2CCCCC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzyu015v19dd9t0ke6gq",
"routeId": "cmisbzzyt015u19ddgp6uvwoy",
"moleculeId": "atgx04c7kgbzosfnef5p0skw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120321559A1;0147;1312081\",\"rsmi\":\"I[CH2:11][CH2:10][CH2:9][O:8][c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:20][cH:19][cH:18]1.[NH:12]1[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]1>CCO.ClCCl.O=C(O)O.[Al].[Na+].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][CH2:10][CH2:11][N:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:18][cH:19][cH:20]1\"}",
"molecule": {
"id": "atgx04c7kgbzosfnef5p0skw",
"inchikey": "YWNWNXRFIQGSQT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(OCCCN2CCCCC2)c1"
},
"children": [
{
"id": "cmisbzzyu015w19ddox1pblsx",
"routeId": "cmisbzzyt015u19ddgp6uvwoy",
"moleculeId": "lr13r2z1ygsvvetvv453t1oe",
"parentId": "cmisbzzyu015v19dd9t0ke6gq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lr13r2z1ygsvvetvv453t1oe",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"children": []
},
{
"id": "cmisbzzyv015x19ddwpu0h74a",
"routeId": "cmisbzzyt015u19ddgp6uvwoy",
"moleculeId": "ucq6r2f0y7uj106nkxdgfbc2",
"parentId": "cmisbzzyu015v19dd9t0ke6gq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120321559A1;0146;1312080\",\"rsmi\":\"Cl[CH2:11][CH2:10][CH2:9][O:8][c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:15][cH:14][cH:13]1.[IH:12]>CC(C)=O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][CH2:10][CH2:11][I:12])[cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "ucq6r2f0y7uj106nkxdgfbc2",
"inchikey": "SRFKCOPVCWIKCC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(OCCCI)c1"
},
"children": [
{
"id": "cmisbzzyv015y19ddb2qgk6wx",
"routeId": "cmisbzzyt015u19ddgp6uvwoy",
"moleculeId": "pvpyrqh9ur9pxf9g3g86h4vz",
"parentId": "cmisbzzyv015x19ddwpu0h74a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120321559A1;0145;1312079\",\"rsmi\":\"Br[CH2:9][CH2:10][CH2:11][Cl:12].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([OH:8])[cH:13][cH:14][cH:15]1>CC(C)=O.CCOCC.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][CH2:10][CH2:11][Cl:12])[cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "pvpyrqh9ur9pxf9g3g86h4vz",
"inchikey": "XPWXQARGVDLSKC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(OCCCCl)c1"
},
"children": [
{
"id": "cmisbzzyv016019ddj8ff693f",
"routeId": "cmisbzzyt015u19ddgp6uvwoy",
"moleculeId": "h7ekzds1ii4nkudve7qzb2rz",
"parentId": "cmisbzzyv015y19ddb2qgk6wx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h7ekzds1ii4nkudve7qzb2rz",
"inchikey": "YKUCHDXIBAQWSF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(O)c1"
},
"children": []
},
{
"id": "cmisbzzyv016119ddir4k5pbk",
"routeId": "cmisbzzyt015u19ddgp6uvwoy",
"moleculeId": "wipmi8v2tqkl5hy3sshe5vyd",
"parentId": "cmisbzzyv015y19ddb2qgk6wx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wipmi8v2tqkl5hy3sshe5vyd",
"inchikey": "MFESCIUQSIBMSM-UHFFFAOYSA-N",
"smiles": "ClCCCBr"
},
"children": []
}
]
},
{
"id": "cmisbzzyv015z19ddlaetoftj",
"routeId": "cmisbzzyt015u19ddgp6uvwoy",
"moleculeId": "s107gvlc4pzztfirosic0o7c",
"parentId": "cmisbzzyv015x19ddwpu0h74a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s107gvlc4pzztfirosic0o7c",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"children": []
}
]
}
]
}
}