Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1c2c([nH]n1-c1cc(OC(F)F)c(Cl)cc1F)CCCC2
InChiKey
LENWTNNZICWZHN-UHFFFAOYSA-N
Route Signature
1029d7f9218588dbb6627b8e72d38d0669aa484b3419be54af3c9ff6b48315b9
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8c56bb0853c78aa0851411e3",
"signature": "1029d7f9218588dbb6627b8e72d38d0669aa484b3419be54af3c9ff6b48315b9",
"contentHash": "9b745e75ad26e1abd6facdad107806f24b61505a99f74a5eaf0b86fc9f589275",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_7e5aef9cfc38d82f11e74227",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04014",
"moleculeId": "sa_18495794bf714b43f777ed65",
"smiles": "O=c1c2c([nH]n1-c1cc(OC(F)F)c(Cl)cc1F)CCCC2",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_18495794bf714b43f777ed65",
"inchikey": "LENWTNNZICWZHN-UHFFFAOYSA-N",
"smiles": "O=c1c2c([nH]n1-c1cc(OC(F)F)c(Cl)cc1F)CCCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7116",
"routeId": "sa_8c56bb0853c78aa0851411e3",
"moleculeId": "sa_18495794bf714b43f777ed65",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_18495794bf714b43f777ed65",
"inchikey": "LENWTNNZICWZHN-UHFFFAOYSA-N",
"smiles": "O=c1c2c([nH]n1-c1cc(OC(F)F)c(Cl)cc1F)CCCC2"
},
"smiles": "O=c1c2c([nH]n1-c1cc(OC(F)F)c(Cl)cc1F)CCCC2",
"reactionStepId": "sa_41395e7eff6250dbaad9e193",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04695312;;165481\",\"rsmi\":\"CCO[C:2](=[O:1])[CH:4]1[C:3](=O)[CH2:8][CH2:7][CH2:6][CH2:5]1.[NH2:9][NH:10][c:11]1[c:12]([F:13])[cH:14][c:15]([Cl:16])[c:17]([O:18][CH:19]([F:20])[F:21])[cH:22]1>Cc1ccccc1.ClC(Cl)Cl.O>[O:1]=[c:2]1[c:3]2[c:4]([nH:9][n:10]1-[c:11]1[c:12]([F:13])[cH:14][c:15]([Cl:16])[c:17]([O:18][CH:19]([F:20])[F:21])[cH:22]1)[CH2:5][CH2:6][CH2:7][CH2:8]2\"},\"mapped_reaction_smiles\":\"CCO[C:2](=[O:1])[CH:4]1[C:3](=O)[CH2:8][CH2:7][CH2:6][CH2:5]1.[NH2:9][NH:10][c:11]1[c:12]([F:13])[cH:14][c:15]([Cl:16])[c:17]([O:18][CH:19]([F:20])[F:21])[cH:22]1>Cc1ccccc1.ClC(Cl)Cl.O>[O:1]=[c:2]1[c:3]2[c:4]([nH:9][n:10]1-[c:11]1[c:12]([F:13])[cH:14][c:15]([Cl:16])[c:17]([O:18][CH:19]([F:20])[F:21])[cH:22]1)[CH2:5][CH2:6][CH2:7][CH2:8]2\"}",
"reactionStep": {
"id": "sa_41395e7eff6250dbaad9e193",
"reactionHash": "f08de0c4b726b5a9a9a717c91447c5e9c9a702ce8afe879a446777dd997cd9cc"
},
"children": [
{
"id": "7117",
"routeId": "sa_8c56bb0853c78aa0851411e3",
"moleculeId": "sa_e6517bb09f8c0bc2d498ec0b",
"parentId": "7116",
"isLeaf": true,
"molecule": {
"id": "sa_e6517bb09f8c0bc2d498ec0b",
"inchikey": "FGSGHBPKHFDJOP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCCC1=O"
},
"smiles": "CCOC(=O)C1CCCCC1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7118",
"routeId": "sa_8c56bb0853c78aa0851411e3",
"moleculeId": "sa_0a9c908aec0c83c41476168a",
"parentId": "7116",
"isLeaf": false,
"molecule": {
"id": "sa_0a9c908aec0c83c41476168a",
"inchikey": "PMPPQLFABJEMBD-UHFFFAOYSA-N",
"smiles": "NNc1cc(OC(F)F)c(Cl)cc1F"
},
"smiles": "NNc1cc(OC(F)F)c(Cl)cc1F",
"reactionStepId": "sa_15409393abdfc20b11033bc0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04695312;;165480\",\"rsmi\":\"O=[N:1]O.[NH2:2][c:3]1[c:4]([F:5])[cH:6][c:7]([Cl:8])[c:9]([O:10][CH:11]([F:12])[F:13])[cH:14]1>Cl.ClC(Cl)Cl.O.[Na+].[Na+].O>[NH2:1][NH:2][c:3]1[c:4]([F:5])[cH:6][c:7]([Cl:8])[c:9]([O:10][CH:11]([F:12])[F:13])[cH:14]1\"},\"mapped_reaction_smiles\":\"O=[N:1]O.[NH2:2][c:3]1[c:4]([F:5])[cH:6][c:7]([Cl:8])[c:9]([O:10][CH:11]([F:12])[F:13])[cH:14]1>Cl.ClC(Cl)Cl.O.[Na+].[Na+].O>[NH2:1][NH:2][c:3]1[c:4]([F:5])[cH:6][c:7]([Cl:8])[c:9]([O:10][CH:11]([F:12])[F:13])[cH:14]1\"}",
"reactionStep": {
"id": "sa_15409393abdfc20b11033bc0",
"reactionHash": "732badefe1ed475b4bafe30d31ef07fee00c58594a2840a0e9533847a09efc4b"
},
"children": [
{
"id": "7119",
"routeId": "sa_8c56bb0853c78aa0851411e3",
"moleculeId": "sa_81c0446884d57a7253ff6b54",
"parentId": "7118",
"isLeaf": true,
"molecule": {
"id": "sa_81c0446884d57a7253ff6b54",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
"smiles": "O=NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7120",
"routeId": "sa_8c56bb0853c78aa0851411e3",
"moleculeId": "sa_072c541c82efbc6b311a128b",
"parentId": "7118",
"isLeaf": false,
"molecule": {
"id": "sa_072c541c82efbc6b311a128b",
"inchikey": "PTHNSFLXVRTKDL-UHFFFAOYSA-N",
"smiles": "Nc1cc(OC(F)F)c(Cl)cc1F"
},
"smiles": "Nc1cc(OC(F)F)c(Cl)cc1F",
"reactionStepId": "sa_876810fd9ad24539029c61b2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04695312;;165479\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([F:4])[cH:5][c:6]([Cl:7])[c:8]([O:9][CH:10]([F:11])[F:12])[cH:13]1>CCO.Cl.ClC(Cl)Cl.[Na+].O>[NH2:1][c:2]1[c:3]([F:4])[cH:5][c:6]([Cl:7])[c:8]([O:9][CH:10]([F:11])[F:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[c:3]([F:4])[cH:5][c:6]([Cl:7])[c:8]([O:9][CH:10]([F:11])[F:12])[cH:13]1>CCO.Cl.ClC(Cl)Cl.[Na+].O>[NH2:1][c:2]1[c:3]([F:4])[cH:5][c:6]([Cl:7])[c:8]([O:9][CH:10]([F:11])[F:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_876810fd9ad24539029c61b2",
"reactionHash": "3060be9b9a020f5517a255f4380c9064d648a2f60b317b8e9673640c10fcf536"
},
"children": [
{
"id": "7121",
"routeId": "sa_8c56bb0853c78aa0851411e3",
"moleculeId": "sa_530c54f66250d7faa0ee2d87",
"parentId": "7120",
"isLeaf": false,
"molecule": {
"id": "sa_530c54f66250d7faa0ee2d87",
"inchikey": "INFPUXZKLSEHRC-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(OC(F)F)c(Cl)cc1F"
},
"smiles": "O=[N+]([O-])c1cc(OC(F)F)c(Cl)cc1F",
"reactionStepId": "sa_8142bcf982b6e81671201e7b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04695312;;165478\",\"rsmi\":\"O[N+:2](=[O:1])[O-:3].[cH:4]1[c:5]([F:6])[cH:7][c:8]([Cl:9])[c:10]([O:11][CH:12]([F:13])[F:14])[cH:15]1>ClC(Cl)Cl.O=S(=O)(O)O>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([F:6])[cH:7][c:8]([Cl:9])[c:10]([O:11][CH:12]([F:13])[F:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"O[N+:2](=[O:1])[O-:3].[cH:4]1[c:5]([F:6])[cH:7][c:8]([Cl:9])[c:10]([O:11][CH:12]([F:13])[F:14])[cH:15]1>ClC(Cl)Cl.O=S(=O)(O)O>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([F:6])[cH:7][c:8]([Cl:9])[c:10]([O:11][CH:12]([F:13])[F:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_8142bcf982b6e81671201e7b",
"reactionHash": "ae12f2c2d7f8afe976e12acfac303d74f8bf0772c8da365c6cdcfc3eb408b782"
},
"children": [
{
"id": "7122",
"routeId": "sa_8c56bb0853c78aa0851411e3",
"moleculeId": "sa_edac0a7fd043198784a28dd9",
"parentId": "7121",
"isLeaf": true,
"molecule": {
"id": "sa_edac0a7fd043198784a28dd9",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"smiles": "O=[N+]([O-])O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7123",
"routeId": "sa_8c56bb0853c78aa0851411e3",
"moleculeId": "sa_998a7f85243f5d198f999816",
"parentId": "7121",
"isLeaf": true,
"molecule": {
"id": "sa_998a7f85243f5d198f999816",
"inchikey": "URIVXCYTLSMYHR-UHFFFAOYSA-N",
"smiles": "Fc1ccc(OC(F)F)c(Cl)c1"
},
"smiles": "Fc1ccc(OC(F)F)c(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}