Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1cc(Cl)c(C(F)(F)F)cc1NC(=O)CCC1CC(=O)C1
InChiKey
WYZHLJCPDVZYKB-UHFFFAOYSA-N
Route Content Hash
c907969a61ef7f8e8bafa6b7053808b0368d599830fecdc14391e68e7f5c9130
Route Signature
9d1f037678b8e553f5b598460cbf6bb7b197e4dfe58748cb5da2755c4c318cf9
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": "cmisc008b026219ddlrzhd5lh",
"signature": "9d1f037678b8e553f5b598460cbf6bb7b197e4dfe58748cb5da2755c4c318cf9",
"contentHash": "c907969a61ef7f8e8bafa6b7053808b0368d599830fecdc14391e68e7f5c9130",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc008b026119ddvbvmsphb",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04189",
"moleculeId": "jimeroc1cmvhwz2i1uqkgh8w",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jimeroc1cmvhwz2i1uqkgh8w",
"inchikey": "WYZHLJCPDVZYKB-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)c(C(F)(F)F)cc1NC(=O)CCC1CC(=O)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc008c026319ddqymttdmy",
"routeId": "cmisc008b026219ddlrzhd5lh",
"moleculeId": "jimeroc1cmvhwz2i1uqkgh8w",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09096634B2;0853;1651576\",\"rsmi\":\"O=[C:5]([OH:6])[CH2:7][CH2:8][CH:9]1[CH2:10][C:11](=[O:12])[CH2:13]1.[NH2:1][c:2]1[c:3]([NH2:4])[cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[c:20]([Cl:21])[cH:22]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[NH2:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[CH2:7][CH2:8][CH:9]2[CH2:10][C:11](=[O:12])[CH2:13]2)[cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[c:20]([Cl:21])[cH:22]1\"}",
"molecule": {
"id": "jimeroc1cmvhwz2i1uqkgh8w",
"inchikey": "WYZHLJCPDVZYKB-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)c(C(F)(F)F)cc1NC(=O)CCC1CC(=O)C1"
},
"children": [
{
"id": "cmisc008c026419ddm964sy7t",
"routeId": "cmisc008b026219ddlrzhd5lh",
"moleculeId": "owmmh5ktu5h9llf86wmcx8mm",
"parentId": "cmisc008c026319ddqymttdmy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "owmmh5ktu5h9llf86wmcx8mm",
"inchikey": "BUSGYQISMPLVIJ-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)c(C(F)(F)F)cc1N"
},
"children": []
},
{
"id": "cmisc008c026519ddabw1wstj",
"routeId": "cmisc008b026219ddlrzhd5lh",
"moleculeId": "f74wyqfbezcble4x5na75gk4",
"parentId": "cmisc008c026319ddqymttdmy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09096634B2;0851;1651575\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH2:5][CH:6]1[CH2:7][C:8](=[O:9])[CH2:10]1>CO.O.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH:6]1[CH2:7][C:8](=[O:9])[CH2:10]1\"}",
"molecule": {
"id": "f74wyqfbezcble4x5na75gk4",
"inchikey": "ZJEMXLAAKZUGEP-UHFFFAOYSA-N",
"smiles": "O=C(O)CCC1CC(=O)C1"
},
"children": [
{
"id": "cmisc008c026619ddncu8zuku",
"routeId": "cmisc008b026219ddlrzhd5lh",
"moleculeId": "vjl0796z4retu452o3c7w5ej",
"parentId": "cmisc008c026519ddabw1wstj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09096634B2;0849;1651574\",\"rsmi\":\"Cl[C:9]1(Cl)[CH:8]([CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:12][C:10]1=[O:11]>CCOCC.CO.Cl.N.[Zn]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH:8]1[CH2:9][C:10](=[O:11])[CH2:12]1\"}",
"molecule": {
"id": "vjl0796z4retu452o3c7w5ej",
"inchikey": "BTDQXRFPXRGREK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCC1CC(=O)C1"
},
"children": [
{
"id": "cmisc008c026719dd3e1iyh4r",
"routeId": "cmisc008b026219ddlrzhd5lh",
"moleculeId": "ypyleq3g7ocp84shmxhejrd4",
"parentId": "cmisc008c026619ddncu8zuku",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09096634B2;0847;1651573\",\"rsmi\":\"Cl[C:10](=[O:11])[C:12](Cl)([Cl:13])[Cl:14].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH:8]=[CH2:9]>CCOCC.COCCOC.[Cu].[Zn]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH:8]1[CH2:9][C:10](=[O:11])[C:12]1([Cl:13])[Cl:14]\"}",
"molecule": {
"id": "ypyleq3g7ocp84shmxhejrd4",
"inchikey": "BDXVDQGZGGFUSW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCC1CC(=O)C1(Cl)Cl"
},
"children": [
{
"id": "cmisc008c026819dd0p5zjv2z",
"routeId": "cmisc008b026219ddlrzhd5lh",
"moleculeId": "u0l8i4a2v7omyts2oe5hmo46",
"parentId": "cmisc008c026719dd3e1iyh4r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u0l8i4a2v7omyts2oe5hmo46",
"inchikey": "PTVSRINJXWDIKP-UHFFFAOYSA-N",
"smiles": "C=CCCC(=O)OCC"
},
"children": []
},
{
"id": "cmisc008c026919dde5dn9cpe",
"routeId": "cmisc008b026219ddlrzhd5lh",
"moleculeId": "e3jj3itt0bb0tkjbmxbe77pk",
"parentId": "cmisc008c026719dd3e1iyh4r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e3jj3itt0bb0tkjbmxbe77pk",
"inchikey": "PVFOMCVHYWHZJE-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
}