Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1ccc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12
InChiKey
MLONRGZSQUQQDI-UHFFFAOYSA-N
Route Signature
d21a70b30634dcf846a9fdcdb8e3a93beab7368468ede1658232f877ad41c777
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a7d91e6b1c1e061c91a1777a",
"signature": "d21a70b30634dcf846a9fdcdb8e3a93beab7368468ede1658232f877ad41c777",
"contentHash": "e06fd1cada06e50ac92c9d5f584ae8ab32e7cc14dfce1f9a11d4032c458f0289",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_ae0e105c9fee7bf6d6c3a4e2",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04650",
"moleculeId": "sa_9a41a44fc7063924a97e2c9c",
"smiles": "CCc1ccc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_9a41a44fc7063924a97e2c9c",
"inchikey": "MLONRGZSQUQQDI-UHFFFAOYSA-N",
"smiles": "CCc1ccc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7413",
"routeId": "sa_a7d91e6b1c1e061c91a1777a",
"moleculeId": "sa_9a41a44fc7063924a97e2c9c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9a41a44fc7063924a97e2c9c",
"inchikey": "MLONRGZSQUQQDI-UHFFFAOYSA-N",
"smiles": "CCc1ccc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12"
},
"smiles": "CCc1ccc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12",
"reactionStepId": "sa_6575d34005627a8d08c8d3d6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150018367A1;0210;1639164\",\"rsmi\":\"Br[c:9]1[c:8]2[c:4]([c:3]([CH2:2][CH3:1])[cH:20][cH:19]1)[nH:5][cH:6][cH:7]2.CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>CC(=O)O.COCCOC.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH2:2][c:3]1[c:4]2[nH:5][cH:6][cH:7][c:8]2[c:9]([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Br[c:9]1[c:8]2[c:4]([c:3]([CH2:2][CH3:1])[cH:20][cH:19]1)[nH:5][cH:6][cH:7]2.CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>CC(=O)O.COCCOC.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH2:2][c:3]1[c:4]2[nH:5][cH:6][cH:7][c:8]2[c:9]([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_6575d34005627a8d08c8d3d6",
"reactionHash": "cc0b9ccefea9fb7e090f49201ec98a297e199ce60844d944cc25d20815d63b6b"
},
"children": [
{
"id": "7414",
"routeId": "sa_a7d91e6b1c1e061c91a1777a",
"moleculeId": "sa_2c8db3db2f3eb97f97486e04",
"parentId": "7413",
"isLeaf": false,
"molecule": {
"id": "sa_2c8db3db2f3eb97f97486e04",
"inchikey": "FVTUXNYDWPDTPO-UHFFFAOYSA-N",
"smiles": "CCc1ccc(Br)c2cc[nH]c12"
},
"smiles": "CCc1ccc(Br)c2cc[nH]c12",
"reactionStepId": "sa_f67d06c52904da4f7981d7b7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150018367A1;0209;1639163\",\"rsmi\":\"Br[Mg][CH:7]=[CH2:6].O=[N+:5]([O-])[c:4]1[c:3]([CH2:2][CH3:1])[cH:12][cH:11][c:9]([Br:10])[cH:8]1>C1CCOC1.O>[CH3:1][CH2:2][c:3]1[c:4]2[nH:5][cH:6][cH:7][c:8]2[c:9]([Br:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"Br[Mg][CH:7]=[CH2:6].O=[N+:5]([O-])[c:4]1[c:3]([CH2:2][CH3:1])[cH:12][cH:11][c:9]([Br:10])[cH:8]1>C1CCOC1.O>[CH3:1][CH2:2][c:3]1[c:4]2[nH:5][cH:6][cH:7][c:8]2[c:9]([Br:10])[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_f67d06c52904da4f7981d7b7",
"reactionHash": "ae04824fe58aa1428505d35dd4b9bac7877374787001fed2061edb9b5b96d8c7"
},
"children": [
{
"id": "7415",
"routeId": "sa_a7d91e6b1c1e061c91a1777a",
"moleculeId": "sa_8cf6808f0629b06d62310d0a",
"parentId": "7414",
"isLeaf": true,
"molecule": {
"id": "sa_8cf6808f0629b06d62310d0a",
"inchikey": "XHHHAXOHMKAOSL-UHFFFAOYSA-M",
"smiles": "C=[CH][Mg][Br]"
},
"smiles": "C=[CH][Mg][Br]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7416",
"routeId": "sa_a7d91e6b1c1e061c91a1777a",
"moleculeId": "sa_2defdd0fe4e3bbc8ef565db1",
"parentId": "7414",
"isLeaf": false,
"molecule": {
"id": "sa_2defdd0fe4e3bbc8ef565db1",
"inchikey": "YFEUEACCUDZRPY-UHFFFAOYSA-N",
"smiles": "CCc1ccc(Br)cc1[N+](=O)[O-]"
},
"smiles": "CCc1ccc(Br)cc1[N+](=O)[O-]",
"reactionStepId": "sa_5ca1f36ad726b5421cbbbe46",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150018367A1;0206;1639162\",\"rsmi\":\"O[N+:5](=[O:6])[O-:7].[CH3:1][CH2:2][c:3]1[cH:4][cH:8][c:9]([Br:10])[cH:11][cH:12]1>O.O=S(=O)(O)O>[CH3:1][CH2:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][c:9]([Br:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"O[N+:5](=[O:6])[O-:7].[CH3:1][CH2:2][c:3]1[cH:4][cH:8][c:9]([Br:10])[cH:11][cH:12]1>O.O=S(=O)(O)O>[CH3:1][CH2:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][c:9]([Br:10])[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_5ca1f36ad726b5421cbbbe46",
"reactionHash": "6ec3b30589233a06e4c7d09afc54c20103a874839392e2b20be337e64dbad93f"
},
"children": [
{
"id": "7417",
"routeId": "sa_a7d91e6b1c1e061c91a1777a",
"moleculeId": "sa_edac0a7fd043198784a28dd9",
"parentId": "7416",
"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": "7418",
"routeId": "sa_a7d91e6b1c1e061c91a1777a",
"moleculeId": "sa_f9a8ce1355a035a0362cebb0",
"parentId": "7416",
"isLeaf": true,
"molecule": {
"id": "sa_f9a8ce1355a035a0362cebb0",
"inchikey": "URFPRAHGGBYNPW-UHFFFAOYSA-N",
"smiles": "CCc1ccc(Br)cc1"
},
"smiles": "CCc1ccc(Br)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "7419",
"routeId": "sa_a7d91e6b1c1e061c91a1777a",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "7413",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}