Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(C)C)n1
InChiKey
SFDJHRSXSXUMFV-UHFFFAOYSA-N
Route Signature
8f4f101248b9426028ca4605dc2cdec3ffb0950b8cc6228d2db73cce1269d39e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a3v00tm7qddscz6fy1q",
"signature": "8f4f101248b9426028ca4605dc2cdec3ffb0950b8cc6228d2db73cce1269d39e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a3v00tl7qdd0byp5811",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09552",
"moleculeId": "oynukrwdfjepbwlnvshw73ap",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "oynukrwdfjepbwlnvshw73ap",
"inchikey": "SFDJHRSXSXUMFV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(C)C)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a3w00tn7qdddou5f0w1",
"routeId": "cmisc0a3v00tm7qddscz6fy1q",
"moleculeId": "oynukrwdfjepbwlnvshw73ap",
"parentId": null,
"reactionStepId": "thd3x9us6qoe2cp0abrrad4z",
"isLeaf": false,
"molecule": {
"id": "oynukrwdfjepbwlnvshw73ap",
"inchikey": "SFDJHRSXSXUMFV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(C)C)n1"
},
"reactionStep": {
"id": "thd3x9us6qoe2cp0abrrad4z",
"reactionHash": "586217de90bcd96032845375fb7d0850dac2f1468e90595bc89f280dc17ea680",
"template": null,
"metadata": "{\"ID\":\"US20150329533A1;0239;1785992\",\"rsmi\":\"I[CH2:9][CH:10]([CH3:11])[CH3:12].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:13](-[c:14]2[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]2)[cH:21]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][n:8]([CH2:9][CH:10]([CH3:11])[CH3:12])[c:13](-[c:14]2[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]2)[cH:21]1\"}"
},
"children": [
{
"id": "cmisc0a3w00to7qdd1lkfby6u",
"routeId": "cmisc0a3v00tm7qddscz6fy1q",
"moleculeId": "yzdfp0klr9ea708git6yk2hj",
"parentId": "cmisc0a3w00tn7qdddou5f0w1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yzdfp0klr9ea708git6yk2hj",
"inchikey": "BTUGGGLMQBJCBN-UHFFFAOYSA-N",
"smiles": "CC(C)CI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a3w00tp7qddfqva99sc",
"routeId": "cmisc0a3v00tm7qddscz6fy1q",
"moleculeId": "baatzkjmiisy81pu9lfrabx9",
"parentId": "cmisc0a3w00tn7qdddou5f0w1",
"reactionStepId": "xh31skh54z0b0qeh7849mp3j",
"isLeaf": false,
"molecule": {
"id": "baatzkjmiisy81pu9lfrabx9",
"inchikey": "XYKNUKFAXFVJRH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccc(F)cc2)[nH]n1"
},
"reactionStep": {
"id": "xh31skh54z0b0qeh7849mp3j",
"reactionHash": "e50dfecb5f27d0f0e71cdb354844c3fdc6b4dabf7a5e638a0b05ea78ad3e196f",
"template": null,
"metadata": "{\"ID\":\"US20150329533A1;0237;1785991\",\"rsmi\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:17][C:9](=O)[c:10]1[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]1.[NH2:7][NH2:8]>CCCCCC.CCO.CCOC(C)=O.Cl.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]2)[cH:17]1\"}"
},
"children": [
{
"id": "cmisc0a3w00tq7qddevqx8oke",
"routeId": "cmisc0a3v00tm7qddscz6fy1q",
"moleculeId": "tjx3pec3icsdpb9zirxzmvq1",
"parentId": "cmisc0a3w00tp7qddfqva99sc",
"reactionStepId": "zmwva1bese5zmcp38y7jeqt3",
"isLeaf": false,
"molecule": {
"id": "tjx3pec3icsdpb9zirxzmvq1",
"inchikey": "LVLZSYCLOPEBSR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)CC(=O)c1ccc(F)cc1"
},
"reactionStep": {
"id": "zmwva1bese5zmcp38y7jeqt3",
"reactionHash": "26e075742a1f2e1904b8182835d1dfee5d1ea324cb7a17bdb964ddb50374e3f0",
"template": null,
"metadata": "{\"ID\":\"US20160128984A1;0129;1873725\",\"rsmi\":\"CCO[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:7].[CH3:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]1>Cc1ccccc1.O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[CH2:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]1\"}"
},
"children": [
{
"id": "cmisc0a3w00ts7qddqwiex2oo",
"routeId": "cmisc0a3v00tm7qddscz6fy1q",
"moleculeId": "a0j8108io170eqjfr839ni51",
"parentId": "cmisc0a3w00tq7qddevqx8oke",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "a0j8108io170eqjfr839ni51",
"inchikey": "ZDPAWHACYDRYIW-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(F)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a3w00tt7qddncdrhjn6",
"routeId": "cmisc0a3v00tm7qddscz6fy1q",
"moleculeId": "xkkag5bit55pvgpjepliywrf",
"parentId": "cmisc0a3w00tq7qddevqx8oke",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xkkag5bit55pvgpjepliywrf",
"inchikey": "WYACBZDAHNBPPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)OCC"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0a3w00tr7qddak60uy3f",
"routeId": "cmisc0a3v00tm7qddscz6fy1q",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc0a3w00tp7qddfqva99sc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}