Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1cccn1-c1cc([N+](=O)[O-])ccc1F
InChiKey
RMGINRGCCGXVHZ-UHFFFAOYSA-N
Route Signature
d3889fc54f77e7bf473b403778b519813f70442a15665abe20c0bcbc8a0205a5
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09w8003k7qddlkowbf49",
"signature": "d3889fc54f77e7bf473b403778b519813f70442a15665abe20c0bcbc8a0205a5",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09w8003j7qddjlsabqln",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07553",
"moleculeId": "wnybbg5u4j7pwbkjet5zcx8r",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wnybbg5u4j7pwbkjet5zcx8r",
"inchikey": "RMGINRGCCGXVHZ-UHFFFAOYSA-N",
"smiles": "O=Cc1cccn1-c1cc([N+](=O)[O-])ccc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09w8003l7qddkn0yxen7",
"routeId": "cmisc09w8003k7qddlkowbf49",
"moleculeId": "wnybbg5u4j7pwbkjet5zcx8r",
"parentId": null,
"reactionStepId": "rux5qxji8jv58yc3hiqd42zd",
"isLeaf": false,
"molecule": {
"id": "wnybbg5u4j7pwbkjet5zcx8r",
"inchikey": "RMGINRGCCGXVHZ-UHFFFAOYSA-N",
"smiles": "O=Cc1cccn1-c1cc([N+](=O)[O-])ccc1F"
},
"reactionStep": {
"id": "rux5qxji8jv58yc3hiqd42zd",
"reactionHash": "bf4d32fb83fdd3dab60672ac33eb18242c8af91ac26c79d158820e85ff829dd2",
"template": null,
"metadata": "{\"ID\":\"US20150376203A1;0295;1808861\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[cH:4][cH:5][cH:6][n:7]1-[c:8]1[c:9]([F:10])[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17]1>O=P(Cl)(Cl)Cl>[O:1]=[CH:2][c:3]1[cH:4][cH:5][cH:6][n:7]1-[c:8]1[c:9]([F:10])[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17]1\"}"
},
"children": [
{
"id": "cmisc09w8003m7qddyjprmaht",
"routeId": "cmisc09w8003k7qddlkowbf49",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc09w8003l7qddkn0yxen7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09w9003n7qddqwg7vki0",
"routeId": "cmisc09w8003k7qddlkowbf49",
"moleculeId": "ihvncu4spnz7yl75pw55sy0b",
"parentId": "cmisc09w8003l7qddkn0yxen7",
"reactionStepId": "aehxwbs1s6hpvy8wvs7ae8vz",
"isLeaf": false,
"molecule": {
"id": "ihvncu4spnz7yl75pw55sy0b",
"inchikey": "QOIPFOMYLGXYDR-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)c(-n2cccc2)c1"
},
"reactionStep": {
"id": "aehxwbs1s6hpvy8wvs7ae8vz",
"reactionHash": "e4c57bbc1ef458bfaf8467d7a1da4e7a560608e2eac1be624ece17f7511049d2",
"template": null,
"metadata": "{\"ID\":\"US20150376203A1;0293;1808860\",\"rsmi\":\"COC1OC(OC)[CH2:11][CH2:10]1.O=[C:8](O)[CH3:9].[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([NH2:7])[c:12]([F:13])[cH:14][cH:15]1>>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6](-[n:7]2[cH:8][cH:9][cH:10][cH:11]2)[c:12]([F:13])[cH:14][cH:15]1\"}"
},
"children": [
{
"id": "cmisc09w9003o7qdd00ykxiky",
"routeId": "cmisc09w8003k7qddlkowbf49",
"moleculeId": "xtizj8ylgd6ik8ysus7j3rqr",
"parentId": "cmisc09w9003n7qddqwg7vki0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xtizj8ylgd6ik8ysus7j3rqr",
"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
"smiles": "CC(=O)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09w9003p7qddd4ig5spp",
"routeId": "cmisc09w8003k7qddlkowbf49",
"moleculeId": "lawg2a1ep18adlwpjm52ucre",
"parentId": "cmisc09w9003n7qddqwg7vki0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lawg2a1ep18adlwpjm52ucre",
"inchikey": "GFISDBXSWQMOND-UHFFFAOYSA-N",
"smiles": "COC1CCC(OC)O1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09w9003q7qddjz108px2",
"routeId": "cmisc09w8003k7qddlkowbf49",
"moleculeId": "whwf39jv6hvnmu69nu3jvr81",
"parentId": "cmisc09w9003n7qddqwg7vki0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "whwf39jv6hvnmu69nu3jvr81",
"inchikey": "KJVBJICWGQIMOZ-UHFFFAOYSA-N",
"smiles": "Nc1cc([N+](=O)[O-])ccc1F"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}