Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1cc(Cl)c(CNC(C)=O)nc1-c1cccc(F)c1
InChiKey
CPDIPBQOBCYBRL-UHFFFAOYSA-N
Route Content Hash
52db5c6eed3e5cca06d5e5d83eb62be956cbafd3e7b73fb5c7f2034e4bb859f4
Route Signature
91b581e6e812f86bfa533dd6b1955b3270928d15b127362a1e671b7b49835edc
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dcn02u8a8dd2pc81y3w",
"signature": "bac845f3f823729f6e98f16eb47aa6cc3f3bd43c5a95edaf1b638a61794e4b9e",
"contentHash": "0e5bed17a86f83c2d42f9d9ad9e4affc2e5bc5fadff26068b91aed4a568761f9",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0dcn02u5a8ddtbpnta4z",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00719",
"moleculeId": "wrcol5uwjy5341waqk05dsw8",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wrcol5uwjy5341waqk05dsw8",
"inchikey": "CPDIPBQOBCYBRL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c(CNC(C)=O)nc1-c1cccc(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0dco02u9a8ddv2meis6h",
"routeId": "cmisc0dcn02u8a8dd2pc81y3w",
"moleculeId": "wrcol5uwjy5341waqk05dsw8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09193721B2;0431;1697904\",\"rsmi\":\"CC(=O)O[C:18]([CH3:19])=[O:20].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([CH2:16][NH2:17])[c:21]([Cl:22])[cH:23]1>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([CH2:16][NH:17][C:18]([CH3:19])=[O:20])[c:21]([Cl:22])[cH:23]1\"}",
"molecule": {
"id": "wrcol5uwjy5341waqk05dsw8",
"inchikey": "CPDIPBQOBCYBRL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c(CNC(C)=O)nc1-c1cccc(F)c1"
},
"children": [
{
"id": "cmisc0dco02uaa8ddohax0cfr",
"routeId": "cmisc0dcn02u8a8dd2pc81y3w",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc0dco02u9a8ddv2meis6h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc0dco02uba8ddup4o8wai",
"routeId": "cmisc0dcn02u8a8dd2pc81y3w",
"moleculeId": "xvwizrnxabyyglscdhzb403f",
"parentId": "cmisc0dco02u9a8ddv2meis6h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09193721B2;0413;1697896\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([C:16]#[N:17])[c:18]([Cl:19])[cH:20]1>CO.[Pd]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([CH2:16][NH2:17])[c:18]([Cl:19])[cH:20]1\"}",
"molecule": {
"id": "xvwizrnxabyyglscdhzb403f",
"inchikey": "MCWIXPNQKQXMNO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c(CN)nc1-c1cccc(F)c1"
},
"children": [
{
"id": "cmisc0dco02uca8ddqvxf2yk6",
"routeId": "cmisc0dcn02u8a8dd2pc81y3w",
"moleculeId": "e6plu2zkwvhq57cnd6kqy2os",
"parentId": "cmisc0dco02uba8ddup4o8wai",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09193721B2;0411;1697895\",\"rsmi\":\"C[C:16]#[N:17].[O-][n+:14]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:20][c:18]([Cl:19])[cH:15]1>CCN(CC)CC.C[Si](C)(C)C#N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([C:16]#[N:17])[c:18]([Cl:19])[cH:20]1\"}",
"molecule": {
"id": "e6plu2zkwvhq57cnd6kqy2os",
"inchikey": "CSYTZFVQPQUJLG-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c(C#N)nc1-c1cccc(F)c1"
},
"children": [
{
"id": "cmisc0dco02uda8dd9bpvkvsc",
"routeId": "cmisc0dcn02u8a8dd2pc81y3w",
"moleculeId": "nlq01bq7ghnogmm5jsnnq6nh",
"parentId": "cmisc0dco02uca8ddqvxf2yk6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nlq01bq7ghnogmm5jsnnq6nh",
"inchikey": "WEVYAHXRMPXWCK-UHFFFAOYSA-N",
"smiles": "CC#N"
},
"children": []
},
{
"id": "cmisc0dco02uea8dd654her69",
"routeId": "cmisc0dcn02u8a8dd2pc81y3w",
"moleculeId": "ndmiswc3fbak0brxx9g2ozru",
"parentId": "cmisc0dco02uca8ddqvxf2yk6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09193721B2;0409;1697894\",\"rsmi\":\"CC(=O)O[OH:15].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][cH:16][c:17]([Cl:18])[cH:19]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n+:14]([O-:15])[cH:16][c:17]([Cl:18])[cH:19]1\"}",
"molecule": {
"id": "ndmiswc3fbak0brxx9g2ozru",
"inchikey": "SIJDEKKASUWHMD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c[n+]([O-])c1-c1cccc(F)c1"
},
"children": [
{
"id": "cmisc0dco02ufa8ddo4cs0yar",
"routeId": "cmisc0dcn02u8a8dd2pc81y3w",
"moleculeId": "b0qghs4z2uz3o8emuppq3634",
"parentId": "cmisc0dco02uea8dd654her69",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b0qghs4z2uz3o8emuppq3634",
"inchikey": "KFSLWBXXFJQRDL-UHFFFAOYSA-N",
"smiles": "CC(=O)OO"
},
"children": []
},
{
"id": "cmisc0dco02uga8dddzh1bdjj",
"routeId": "cmisc0dcn02u8a8dd2pc81y3w",
"moleculeId": "st2zwx41at9jsoz3i8ov1yva",
"parentId": "cmisc0dco02uea8dd654her69",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09193721B2;0407;1697893\",\"rsmi\":\"Cl[c:6]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:18][c:16]([Cl:17])[cH:15][n:14]1.OB(O)[c:7]1[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]1>C1COCCO1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][cH:15][c:16]([Cl:17])[cH:18]1\"}",
"molecule": {
"id": "st2zwx41at9jsoz3i8ov1yva",
"inchikey": "GNPHDRNWTIFENV-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)cnc1-c1cccc(F)c1"
},
"children": [
{
"id": "cmisc0dcp02uha8ddki3331mx",
"routeId": "cmisc0dcn02u8a8dd2pc81y3w",
"moleculeId": "vb07njybh22jlyhbfkfcde3e",
"parentId": "cmisc0dco02uga8dddzh1bdjj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vb07njybh22jlyhbfkfcde3e",
"inchikey": "CNPFXYWTMBTSSI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)cnc1Cl"
},
"children": []
},
{
"id": "cmisc0dcp02uia8ddubaxu3r6",
"routeId": "cmisc0dcn02u8a8dd2pc81y3w",
"moleculeId": "qcbbpz6ry6d0eav317gi3x1j",
"parentId": "cmisc0dco02uga8dddzh1bdjj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qcbbpz6ry6d0eav317gi3x1j",
"inchikey": "KNXQDJCZSVHEIW-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccc(F)c1"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}