Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)O)c2)n1
InChiKey
NQFTZGIWNOGDOZ-UHFFFAOYSA-N
Route Signature
f74c2ae5901d83b33b2ba734a16eafc056edb1fd144d40e20f218452e0e8737c
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_ac8233a82081297f1d0001c5",
"signature": "f74c2ae5901d83b33b2ba734a16eafc056edb1fd144d40e20f218452e0e8737c",
"contentHash": "70bfff52ff0c68c5e923acf87223873c129f818bfa6bd24ed9fef44eb8a623e0",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_92056fa473ee55ceebc3ca32",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-09495",
"moleculeId": "sa_145fbb11771a7cb0f46e8d61",
"smiles": "CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)O)c2)n1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_145fbb11771a7cb0f46e8d61",
"inchikey": "NQFTZGIWNOGDOZ-UHFFFAOYSA-N",
"smiles": "CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)O)c2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12033",
"routeId": "sa_ac8233a82081297f1d0001c5",
"moleculeId": "sa_145fbb11771a7cb0f46e8d61",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_145fbb11771a7cb0f46e8d61",
"inchikey": "NQFTZGIWNOGDOZ-UHFFFAOYSA-N",
"smiles": "CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)O)c2)n1"
},
"smiles": "CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)O)c2)n1",
"reactionStepId": "sa_047d0bc6c5bdbf891b231389",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08476434B2;0623;1338447\",\"rsmi\":\"Cl[c:11]1[c:6](-[c:5]2[n:4][c:3]([NH:2][CH3:1])[n:25][cH:24][n:23]2)[cH:7][cH:8][cH:9][n:10]1.[OH:12][c:13]1[cH:14][c:15]([C:16](=[O:17])[OH:18])[c:19]([F:20])[cH:21][cH:22]1>CS(C)=O.O>[CH3:1][NH:2][c:3]1[n:4][c:5](-[c:6]2[cH:7][cH:8][cH:9][n:10][c:11]2[O:12][c:13]2[cH:14][c:15]([C:16](=[O:17])[OH:18])[c:19]([F:20])[cH:21][cH:22]2)[n:23][cH:24][n:25]1\"},\"mapped_reaction_smiles\":\"Cl[c:11]1[c:6](-[c:5]2[n:4][c:3]([NH:2][CH3:1])[n:25][cH:24][n:23]2)[cH:7][cH:8][cH:9][n:10]1.[OH:12][c:13]1[cH:14][c:15]([C:16](=[O:17])[OH:18])[c:19]([F:20])[cH:21][cH:22]1>CS(C)=O.O>[CH3:1][NH:2][c:3]1[n:4][c:5](-[c:6]2[cH:7][cH:8][cH:9][n:10][c:11]2[O:12][c:13]2[cH:14][c:15]([C:16](=[O:17])[OH:18])[c:19]([F:20])[cH:21][cH:22]2)[n:23][cH:24][n:25]1\"}",
"reactionStep": {
"id": "sa_047d0bc6c5bdbf891b231389",
"reactionHash": "0446df81486d397510d3387df3b8062a19e50dd4974a7972ee3c15dcaf7c36d3"
},
"children": [
{
"id": "12034",
"routeId": "sa_ac8233a82081297f1d0001c5",
"moleculeId": "sa_a7af202bce5f518dc20b1ae8",
"parentId": "12033",
"isLeaf": false,
"molecule": {
"id": "sa_a7af202bce5f518dc20b1ae8",
"inchikey": "CZNFABVUVHWEJF-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(O)ccc1F"
},
"smiles": "O=C(O)c1cc(O)ccc1F",
"reactionStepId": "sa_7103336239f52cf3c23e106f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08476434B2;0588;1338434\",\"rsmi\":\"C[O:10][c:9]1[cH:8][cH:7][c:5]([F:6])[c:4]([C:2](=[O:1])[OH:3])[cH:11]1>Br.CC(=O)O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][c:9]([OH:10])[cH:11]1\"},\"mapped_reaction_smiles\":\"C[O:10][c:9]1[cH:8][cH:7][c:5]([F:6])[c:4]([C:2](=[O:1])[OH:3])[cH:11]1>Br.CC(=O)O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][c:9]([OH:10])[cH:11]1\"}",
"reactionStep": {
"id": "sa_7103336239f52cf3c23e106f",
"reactionHash": "75585b5aa9adbb6aaa949a710e945513c6ee7180adf8eff581b21e570527c96a"
},
"children": [
{
"id": "12035",
"routeId": "sa_ac8233a82081297f1d0001c5",
"moleculeId": "sa_5b66add4c7a44c5909820168",
"parentId": "12034",
"isLeaf": true,
"molecule": {
"id": "sa_5b66add4c7a44c5909820168",
"inchikey": "REDSLTKMNCCQBC-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)c(C(=O)O)c1"
},
"smiles": "COc1ccc(F)c(C(=O)O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "12036",
"routeId": "sa_ac8233a82081297f1d0001c5",
"moleculeId": "sa_7facaff15dd6a70592ab0ea0",
"parentId": "12033",
"isLeaf": false,
"molecule": {
"id": "sa_7facaff15dd6a70592ab0ea0",
"inchikey": "ZVTBBMFSMMATRQ-UHFFFAOYSA-N",
"smiles": "CNc1ncnc(-c2cccnc2Cl)n1"
},
"smiles": "CNc1ncnc(-c2cccnc2Cl)n1",
"reactionStepId": "sa_df55527b719eeff8b49f9db6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08476434B2;0648;1338453\",\"rsmi\":\"Cl[c:3]1[n:4][cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][c:13]2[Cl:14])[n:15]1.[CH3:1][NH2:2]>C1CCOC1.CC(C)=O.ClCCl>[CH3:1][NH:2][c:3]1[n:4][cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][c:13]2[Cl:14])[n:15]1\"},\"mapped_reaction_smiles\":\"Cl[c:3]1[n:4][cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][c:13]2[Cl:14])[n:15]1.[CH3:1][NH2:2]>C1CCOC1.CC(C)=O.ClCCl>[CH3:1][NH:2][c:3]1[n:4][cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][c:13]2[Cl:14])[n:15]1\"}",
"reactionStep": {
"id": "sa_df55527b719eeff8b49f9db6",
"reactionHash": "eccbac2cb3b4312a40d38b8d8921123009d01b3d685aac5085d6589fd5923e95"
},
"children": [
{
"id": "12037",
"routeId": "sa_ac8233a82081297f1d0001c5",
"moleculeId": "sa_e00cdbb7fb9d3ecf114a19d3",
"parentId": "12036",
"isLeaf": true,
"molecule": {
"id": "sa_e00cdbb7fb9d3ecf114a19d3",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12038",
"routeId": "sa_ac8233a82081297f1d0001c5",
"moleculeId": "sa_e9dafdeb4dbd657629f65099",
"parentId": "12036",
"isLeaf": true,
"molecule": {
"id": "sa_e9dafdeb4dbd657629f65099",
"inchikey": "MUGDIPKCHUHAQQ-UHFFFAOYSA-N",
"smiles": "Clc1ncnc(-c2cccnc2Cl)n1"
},
"smiles": "Clc1ncnc(-c2cccnc2Cl)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}