Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)[C@H](O)CC1CCCC1
InChiKey
GWTJBKFLOXKLBT-MRVPVSSYSA-N
Route Signature
fc313e57a31660fbecdc033724e0b63d08894b8bd9dbd491d771a6a4f1a48fd4
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e1bf811b699bf0f570459870",
"signature": "fc313e57a31660fbecdc033724e0b63d08894b8bd9dbd491d771a6a4f1a48fd4",
"contentHash": "1f7f8bd1ecd7adda54ecfd2ad97435b0b535d9312fb8ac2a77b74d577c778bee",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_1f18c14911a0f9839048ccaf",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08529",
"moleculeId": "sa_6909c0d2c038e866f6856f2c",
"smiles": "COC(=O)[C@H](O)CC1CCCC1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_6909c0d2c038e866f6856f2c",
"inchikey": "GWTJBKFLOXKLBT-MRVPVSSYSA-N",
"smiles": "COC(=O)[C@H](O)CC1CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8597",
"routeId": "sa_e1bf811b699bf0f570459870",
"moleculeId": "sa_6909c0d2c038e866f6856f2c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6909c0d2c038e866f6856f2c",
"inchikey": "GWTJBKFLOXKLBT-MRVPVSSYSA-N",
"smiles": "COC(=O)[C@H](O)CC1CCCC1"
},
"smiles": "COC(=O)[C@H](O)CC1CCCC1",
"reactionStepId": "sa_1fa9e21a51d196b10ee957b1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110130365A1;0134;1061605\",\"rsmi\":\"O[C:3](=[O:4])[C@H:5]([OH:6])[CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([OH:6])[CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1\"},\"mapped_reaction_smiles\":\"O[C:3](=[O:4])[C@H:5]([OH:6])[CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([OH:6])[CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1\"}",
"reactionStep": {
"id": "sa_1fa9e21a51d196b10ee957b1",
"reactionHash": "aa4f6038b326cfc5371b1f6afcca6f910b1b58fbeede9ae7a64670b3c3e0d626"
},
"children": [
{
"id": "8598",
"routeId": "sa_e1bf811b699bf0f570459870",
"moleculeId": "sa_dc68213c9f9581ba31debf82",
"parentId": "8597",
"isLeaf": false,
"molecule": {
"id": "sa_dc68213c9f9581ba31debf82",
"inchikey": "JYUQCNGBJBUVGK-SSDOTTSWSA-N",
"smiles": "O=C(O)[C@H](O)CC1CCCC1"
},
"smiles": "O=C(O)[C@H](O)CC1CCCC1",
"reactionStepId": "sa_a35f34c34d92b84180bfc7c6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110130365A1;0132;1061604\",\"rsmi\":\"N[C@@H:4]([C:2](=[O:1])[OH:3])[CH2:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11]1.[OH2:5]>O=NO.O=S(=O)(O)O.[Na+]>[O:1]=[C:2]([OH:3])[C@H:4]([OH:5])[CH2:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11]1\"},\"mapped_reaction_smiles\":\"N[C@@H:4]([C:2](=[O:1])[OH:3])[CH2:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11]1.[OH2:5]>O=NO.O=S(=O)(O)O.[Na+]>[O:1]=[C:2]([OH:3])[C@H:4]([OH:5])[CH2:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11]1\"}",
"reactionStep": {
"id": "sa_a35f34c34d92b84180bfc7c6",
"reactionHash": "5ca98d88c44b4003351ac6b9675e862af093ee97a1051a29e0c5a771eeb11e99"
},
"children": [
{
"id": "8599",
"routeId": "sa_e1bf811b699bf0f570459870",
"moleculeId": "sa_f188aaed840ad4b86e526f0e",
"parentId": "8598",
"isLeaf": true,
"molecule": {
"id": "sa_f188aaed840ad4b86e526f0e",
"inchikey": "KDYAKYRBGLKMAK-SSDOTTSWSA-N",
"smiles": "N[C@H](CC1CCCC1)C(=O)O"
},
"smiles": "N[C@H](CC1CCCC1)C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8600",
"routeId": "sa_e1bf811b699bf0f570459870",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "8598",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8601",
"routeId": "sa_e1bf811b699bf0f570459870",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "8597",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}