Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(C=O)cc([N+](=O)[O-])c1
InChiKey
XZFQLZGPDRXXHV-UHFFFAOYSA-N
Route Signature
e176570c0d9a6db5d3e519e94e9b93f5a36f2d724673aefde2c73da488b41672
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzts00mz19ddhck83i90",
"signature": "e176570c0d9a6db5d3e519e94e9b93f5a36f2d724673aefde2c73da488b41672",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0css00e7a8dduuwjposv",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08142",
"moleculeId": "p09g1wu0gna38k6n71a7mauo",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "p09g1wu0gna38k6n71a7mauo",
"inchikey": "XZFQLZGPDRXXHV-UHFFFAOYSA-N",
"smiles": "COc1cc(C=O)cc([N+](=O)[O-])c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisbzzts00n019ddopqb2oh7",
"routeId": "cmisbzzts00mz19ddhck83i90",
"moleculeId": "p09g1wu0gna38k6n71a7mauo",
"parentId": null,
"reactionStepId": "fh0ywkgg9yiruzk57dyx9fu5",
"isLeaf": false,
"molecule": {
"id": "p09g1wu0gna38k6n71a7mauo",
"inchikey": "XZFQLZGPDRXXHV-UHFFFAOYSA-N",
"smiles": "COc1cc(C=O)cc([N+](=O)[O-])c1"
},
"reactionStep": {
"id": "fh0ywkgg9yiruzk57dyx9fu5",
"reactionHash": "3fd8f82665554d1a76a9740ada40ad3933ac83bb50c2d9e3a90844ab8c47fef0",
"template": null,
"metadata": "{\"ID\":\"US20150166543A1;0139;1706145\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([CH2:11][OH:12])[cH:13]1>ClCCl.O=[Cr](=O)(O)O[Cr](=O)(=O)O.c1ccncc1.c1ccncc1>[CH3:1][O:2][c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([CH:11]=[O:12])[cH:13]1\"}"
},
"children": [
{
"id": "cmisbzzts00n119ddyeg788hk",
"routeId": "cmisbzzts00mz19ddhck83i90",
"moleculeId": "gi15fuw9h9wxktl9yyds5gy9",
"parentId": "cmisbzzts00n019ddopqb2oh7",
"reactionStepId": "sru64gll4gpoltjq9fu4o5sb",
"isLeaf": false,
"molecule": {
"id": "gi15fuw9h9wxktl9yyds5gy9",
"inchikey": "YHVWSNFJLXOVCZ-UHFFFAOYSA-N",
"smiles": "COc1cc(CO)cc([N+](=O)[O-])c1"
},
"reactionStep": {
"id": "sru64gll4gpoltjq9fu4o5sb",
"reactionHash": "53850b3f520b90eca40410a3f2bf8deed5c92e3d186c56b425385e9f1dbc5faf",
"template": null,
"metadata": "{\"ID\":\"US20150166543A1;0138;1706144\",\"rsmi\":\"O=[C:11]([c:10]1[cH:9][c:5]([N+:6](=[O:7])[O-:8])[cH:4][c:3]([O:2][CH3:1])[cH:13]1)[OH:12]>B.C1CCOC1.C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([CH2:11][OH:12])[cH:13]1\"}"
},
"children": [
{
"id": "cmisbzzts00n219ddehruyf3t",
"routeId": "cmisbzzts00mz19ddhck83i90",
"moleculeId": "rbaeid5ibbny5lzsx944yzmv",
"parentId": "cmisbzzts00n119ddyeg788hk",
"reactionStepId": "mwr7omea2j3vtou8kbxz957k",
"isLeaf": false,
"molecule": {
"id": "rbaeid5ibbny5lzsx944yzmv",
"inchikey": "QXIIPLXNJAJOMR-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)O)cc([N+](=O)[O-])c1"
},
"reactionStep": {
"id": "mwr7omea2j3vtou8kbxz957k",
"reactionHash": "0478728142122bfd9ab80757e5c061ccd05c3109b7c83ce1e88107ba5ef12577",
"template": null,
"metadata": "{\"ID\":\"US20150166543A1;0137;1706143\",\"rsmi\":\"O=[N+]([O-])[c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([C:11](=[O:12])[OH:13])[cH:14]1.[CH3:1][OH:2]>O.O=S(=O)(O)O.[Li]CCCC>[CH3:1][O:2][c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([C:11](=[O:12])[OH:13])[cH:14]1\"}"
},
"children": [
{
"id": "cmisbzzts00n319dd13q30fes",
"routeId": "cmisbzzts00mz19ddhck83i90",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzzts00n219ddehruyf3t",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzts00n419ddg9t77v5w",
"routeId": "cmisbzzts00mz19ddhck83i90",
"moleculeId": "b6zlhmk4w6r5ysyq21lv1lta",
"parentId": "cmisbzzts00n219ddehruyf3t",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b6zlhmk4w6r5ysyq21lv1lta",
"inchikey": "VYWYYJYRVSBHJQ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}