Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CC1CCOCC1)C(=O)c1ccc2nonc2c1
InChiKey
QHXRUKRFOXBZHU-UHFFFAOYSA-N
Route Signature
aa7d3d55b85a13cfe02c6ef368813c2f61775fbd8f59c3e7cb62d442f5bf54bc
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_8193b56ba5d01a7b5b6404b7",
"signature": "aa7d3d55b85a13cfe02c6ef368813c2f61775fbd8f59c3e7cb62d442f5bf54bc",
"contentHash": "4bffeddfad8c3778e617dc42253e13b9d58b9b1dc0168538b5250dab0d101b9c",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_95f3a10d58355c86e51f2d96",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-08791",
"moleculeId": "sa_4f8c0c6666d004c8e6505ea6",
"smiles": "CN(CC1CCOCC1)C(=O)c1ccc2nonc2c1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_4f8c0c6666d004c8e6505ea6",
"inchikey": "QHXRUKRFOXBZHU-UHFFFAOYSA-N",
"smiles": "CN(CC1CCOCC1)C(=O)c1ccc2nonc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3179",
"routeId": "sa_8193b56ba5d01a7b5b6404b7",
"moleculeId": "sa_4f8c0c6666d004c8e6505ea6",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_4f8c0c6666d004c8e6505ea6",
"inchikey": "QHXRUKRFOXBZHU-UHFFFAOYSA-N",
"smiles": "CN(CC1CCOCC1)C(=O)c1ccc2nonc2c1"
},
"smiles": "CN(CC1CCOCC1)C(=O)c1ccc2nonc2c1",
"reactionStepId": "sa_8df45bdf1861885137456348",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120035173A1;0337;1176231\",\"rsmi\":\"Cl[C:10](=[O:11])[c:12]1[cH:13][c:14]2[n:15][o:16][n:17][c:18]2[cH:19][cH:20]1.[CH3:1][NH:2][CH2:3][CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1>CCN(CC)CC.ClCCl>[CH3:1][N:2]([CH2:3][CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1)[C:10](=[O:11])[c:12]1[cH:13][c:14]2[n:15][o:16][n:17][c:18]2[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Cl[C:10](=[O:11])[c:12]1[cH:13][c:14]2[n:15][o:16][n:17][c:18]2[cH:19][cH:20]1.[CH3:1][NH:2][CH2:3][CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1>CCN(CC)CC.ClCCl>[CH3:1][N:2]([CH2:3][CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1)[C:10](=[O:11])[c:12]1[cH:13][c:14]2[n:15][o:16][n:17][c:18]2[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_8df45bdf1861885137456348",
"reactionHash": "b7cf6b676f0c070492b5fc28c85cfeb93a871f2402f9a053a8c673cc6346e0c2"
},
"children": [
{
"id": "3180",
"routeId": "sa_8193b56ba5d01a7b5b6404b7",
"moleculeId": "sa_49a55e20a47e2f4d3350808a",
"parentId": "3179",
"isLeaf": false,
"molecule": {
"id": "sa_49a55e20a47e2f4d3350808a",
"inchikey": "ODCMBRSQNVPDOK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc2nonc2c1"
},
"smiles": "O=C(Cl)c1ccc2nonc2c1",
"reactionStepId": "sa_a61089df90831a4bf2079a95",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120035173A1;0177;1176207\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][c:6]2[n:7][o:8][n:9][c:10]2[cH:11][cH:12]1>CN(C)C=O.Cc1ccccc1>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][c:6]2[n:7][o:8][n:9][c:10]2[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][c:6]2[n:7][o:8][n:9][c:10]2[cH:11][cH:12]1>CN(C)C=O.Cc1ccccc1>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][c:6]2[n:7][o:8][n:9][c:10]2[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_a61089df90831a4bf2079a95",
"reactionHash": "4a441f566c484144d6b48cce0c47e37a5aedcc767f4f32e729d1b8d969956c1f"
},
"children": [
{
"id": "3181",
"routeId": "sa_8193b56ba5d01a7b5b6404b7",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "3180",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3182",
"routeId": "sa_8193b56ba5d01a7b5b6404b7",
"moleculeId": "sa_bd7bd10be2551a477b5d89a9",
"parentId": "3180",
"isLeaf": true,
"molecule": {
"id": "sa_bd7bd10be2551a477b5d89a9",
"inchikey": "WZUFYJFTOVGJJT-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2nonc2c1"
},
"smiles": "O=C(O)c1ccc2nonc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3183",
"routeId": "sa_8193b56ba5d01a7b5b6404b7",
"moleculeId": "sa_977d1e614050e19d275ee6e4",
"parentId": "3179",
"isLeaf": false,
"molecule": {
"id": "sa_977d1e614050e19d275ee6e4",
"inchikey": "WMBCUXKYKVTJRF-UHFFFAOYSA-N",
"smiles": "CNCC1CCOCC1"
},
"smiles": "CNCC1CCOCC1",
"reactionStepId": "sa_b61df01bd2c7a69d74a22698",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120035173A1;0337;1176230\",\"rsmi\":\"CO[C:3](=O)[CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1.[CH3:1][NH2:2]>C1CCOC1.CN.Cl.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][NH:2][CH2:3][CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1\"},\"mapped_reaction_smiles\":\"CO[C:3](=O)[CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1.[CH3:1][NH2:2]>C1CCOC1.CN.Cl.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][NH:2][CH2:3][CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1\"}",
"reactionStep": {
"id": "sa_b61df01bd2c7a69d74a22698",
"reactionHash": "8277d34c7baf1e3fab1e52862facbd0458a384fc13862b593f89477afdd6c162"
},
"children": [
{
"id": "3184",
"routeId": "sa_8193b56ba5d01a7b5b6404b7",
"moleculeId": "sa_e00cdbb7fb9d3ecf114a19d3",
"parentId": "3183",
"isLeaf": true,
"molecule": {
"id": "sa_e00cdbb7fb9d3ecf114a19d3",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3185",
"routeId": "sa_8193b56ba5d01a7b5b6404b7",
"moleculeId": "sa_8bc8fab840bbf531d1b4c12a",
"parentId": "3183",
"isLeaf": true,
"molecule": {
"id": "sa_8bc8fab840bbf531d1b4c12a",
"inchikey": "CNCMVGXVKBJYNU-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCOCC1"
},
"smiles": "COC(=O)C1CCOCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}