Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1nccc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)n1
InChiKey
GBCHJKIHHZZHFZ-UHFFFAOYSA-N
Route Content Hash
ca501d706056332b9831de62a6b78cf18bddd529f2ebc825d7da720cdadcf7e5
Route Signature
1c23d90c34df9434a87a400d6f393b6b174a9aac854b6ff2175888afe68c3d54
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": "cmisc0ac501n07qddfyrc8094",
"signature": "1c23d90c34df9434a87a400d6f393b6b174a9aac854b6ff2175888afe68c3d54",
"contentHash": "ca501d706056332b9831de62a6b78cf18bddd529f2ebc825d7da720cdadcf7e5",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ac501mz7qddqo1u8ajy",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03059",
"moleculeId": "xnaegaiuocm92kwc8wplvv7p",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xnaegaiuocm92kwc8wplvv7p",
"inchikey": "GBCHJKIHHZZHFZ-UHFFFAOYSA-N",
"smiles": "Nc1nccc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ac601n17qddt07favx0",
"routeId": "cmisc0ac501n07qddfyrc8094",
"moleculeId": "xnaegaiuocm92kwc8wplvv7p",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060241127A1;0916;400423\",\"rsmi\":\"Cl[c:4]1[n:3][c:2]([NH2:1])[n:25][c:6]([NH:7][c:8]2[cH:9][c:10]([F:11])[c:12]([O:13][c:14]3[cH:15][cH:16][c:17]4[nH:18][n:19][cH:20][c:21]4[cH:22]3)[cH:23][cH:24]2)[cH:5]1>CCO.[Pd]>[NH2:1][c:2]1[n:3][cH:4][cH:5][c:6]([NH:7][c:8]2[cH:9][c:10]([F:11])[c:12]([O:13][c:14]3[cH:15][cH:16][c:17]4[nH:18][n:19][cH:20][c:21]4[cH:22]3)[cH:23][cH:24]2)[n:25]1\"}",
"molecule": {
"id": "xnaegaiuocm92kwc8wplvv7p",
"inchikey": "GBCHJKIHHZZHFZ-UHFFFAOYSA-N",
"smiles": "Nc1nccc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)n1"
},
"children": [
{
"id": "cmisc0ac601n27qddand377eq",
"routeId": "cmisc0ac501n07qddfyrc8094",
"moleculeId": "o3ybk3ng2cbvxy23irw54lzb",
"parentId": "cmisc0ac601n17qddt07favx0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060241127A1;0690;400394\",\"rsmi\":\"Cl[c:7]1[cH:6][c:4]([Cl:5])[n:3][c:2]([NH2:1])[n:26]1.[NH2:8][c:9]1[cH:10][c:11]([F:12])[c:13]([O:14][c:15]2[cH:16][cH:17][c:18]3[nH:19][n:20][cH:21][c:22]3[cH:23]2)[cH:24][cH:25]1>Cl.O.O=C(O)O.[Na+]>[NH2:1][c:2]1[n:3][c:4]([Cl:5])[cH:6][c:7]([NH:8][c:9]2[cH:10][c:11]([F:12])[c:13]([O:14][c:15]3[cH:16][cH:17][c:18]4[nH:19][n:20][cH:21][c:22]4[cH:23]3)[cH:24][cH:25]2)[n:26]1\"}",
"molecule": {
"id": "o3ybk3ng2cbvxy23irw54lzb",
"inchikey": "SEYYWSHEFCNLSX-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)cc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)n1"
},
"children": [
{
"id": "cmisc0ac601n37qdduybcbvy2",
"routeId": "cmisc0ac501n07qddfyrc8094",
"moleculeId": "f1rwq2p53x97kf3prvnclmfi",
"parentId": "cmisc0ac601n27qddand377eq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060241127A1;0394;400355\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][c:8]2[cH:9][cH:10][c:11]3[nH:12][n:13][cH:14][c:15]3[cH:16]2)[cH:17][cH:18]1>CCO.O=[Pt]=O>[NH2:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][c:8]2[cH:9][cH:10][c:11]3[nH:12][n:13][cH:14][c:15]3[cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "f1rwq2p53x97kf3prvnclmfi",
"inchikey": "CDUGQLCEQDXSGV-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Oc2ccc3[nH]ncc3c2)c(F)c1"
},
"children": [
{
"id": "cmisc0ac601n57qddnottv8a7",
"routeId": "cmisc0ac501n07qddfyrc8094",
"moleculeId": "udvr6lfkzx4t7qqjly9e7xkn",
"parentId": "cmisc0ac601n37qdduybcbvy2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060241127A1;0388;400354\",\"rsmi\":\"F[c:8]1[c:6]([F:7])[cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:20][cH:19]1.[OH:9][c:10]1[cH:11][cH:12][c:13]2[nH:14][n:15][cH:16][c:17]2[cH:18]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([F:7])[c:8]([O:9][c:10]2[cH:11][cH:12][c:13]3[nH:14][n:15][cH:16][c:17]3[cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "udvr6lfkzx4t7qqjly9e7xkn",
"inchikey": "ZJYSHYYCPJXRHH-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccc3[nH]ncc3c2)c(F)c1"
},
"children": [
{
"id": "cmisc0ac601n67qddtv3wgrk4",
"routeId": "cmisc0ac501n07qddfyrc8094",
"moleculeId": "cq6jntijn7fadfadmoq2dlka",
"parentId": "cmisc0ac601n57qddnottv8a7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cq6jntijn7fadfadmoq2dlka",
"inchikey": "RUBQQRMAWLSCCJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)c(F)c1"
},
"children": []
},
{
"id": "cmisc0ac701n77qddk2dpudqw",
"routeId": "cmisc0ac501n07qddfyrc8094",
"moleculeId": "druavv3i3xuxmdmyl6f0e7ai",
"parentId": "cmisc0ac601n57qddnottv8a7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "druavv3i3xuxmdmyl6f0e7ai",
"inchikey": "ZHDXWEPRYNHNDC-UHFFFAOYSA-N",
"smiles": "Oc1ccc2n[nH]cc2c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ac601n47qdds5y9nhj9",
"routeId": "cmisc0ac501n07qddfyrc8094",
"moleculeId": "abldkq21b6jp9xwzongf3tgo",
"parentId": "cmisc0ac601n27qddand377eq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "abldkq21b6jp9xwzongf3tgo",
"inchikey": "JPZOAVGMSDSWSW-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)cc(Cl)n1"
},
"children": []
}
]
}
]
}
}