Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)CCCn1cnnn1
InChiKey
OFKHGGBURKUCOM-UHFFFAOYSA-N
Route Content Hash
02a7d42ce67ea4744a0430558e56dc92505bda8ded712b026bedc1c598eae05e
Route Signature
e6deea76ad8e91d74e82f5af4b5f7d1d102b6703be64f527b034d7dd6fc11bbd
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzn9000z19ddb2t3me9w",
"signature": "e6deea76ad8e91d74e82f5af4b5f7d1d102b6703be64f527b034d7dd6fc11bbd",
"contentHash": "02a7d42ce67ea4744a0430558e56dc92505bda8ded712b026bedc1c598eae05e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzn7000y19dd74qlp21t",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09017",
"moleculeId": "hppj2ptwj0en00ooyzcpps39",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hppj2ptwj0en00ooyzcpps39",
"inchikey": "OFKHGGBURKUCOM-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCn1cnnn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzna001019ddet2j7cbn",
"routeId": "cmisbzzn9000z19ddb2t3me9w",
"moleculeId": "hppj2ptwj0en00ooyzcpps39",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04794109;;184561\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH2:5][CH2:6][n:7]1[cH:8][n:9][n:10][n:11]1>CC(=O)O.Cl.O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][n:7]1[cH:8][n:9][n:10][n:11]1\"}",
"molecule": {
"id": "hppj2ptwj0en00ooyzcpps39",
"inchikey": "OFKHGGBURKUCOM-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCn1cnnn1"
},
"children": [
{
"id": "cmisbzzna001119ddkql6cxrz",
"routeId": "cmisbzzn9000z19ddb2t3me9w",
"moleculeId": "xkfdeph9jcpy6o5qc079rmqs",
"parentId": "cmisbzzna001019ddet2j7cbn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04794109;;184560\",\"rsmi\":\"CCO[CH:10](OCC)OCC.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][NH2:9].[N-:11]=[N+:12]=[N-:13]>CC(=O)O.CCOC(C)=O.Cl.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][n:9]1[cH:10][n:11][n:12][n:13]1\"}",
"molecule": {
"id": "xkfdeph9jcpy6o5qc079rmqs",
"inchikey": "UZVOTCMNHHLBSF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCn1cnnn1"
},
"children": [
{
"id": "cmisbzzna001219dd138dm8oe",
"routeId": "cmisbzzn9000z19ddb2t3me9w",
"moleculeId": "j0yy5m2jpej2d352zy5e553r",
"parentId": "cmisbzzna001119ddkql6cxrz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j0yy5m2jpej2d352zy5e553r",
"inchikey": "MAFQLJCYFMKEJJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCN"
},
"children": []
},
{
"id": "cmisbzzna001319ddql1dama1",
"routeId": "cmisbzzn9000z19ddb2t3me9w",
"moleculeId": "vldc024hwp2zyr0atmuxbcc9",
"parentId": "cmisbzzna001119ddkql6cxrz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vldc024hwp2zyr0atmuxbcc9",
"inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)OCC"
},
"children": []
},
{
"id": "cmisbzzna001419ddnk5zgkcf",
"routeId": "cmisbzzn9000z19ddb2t3me9w",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisbzzna001119ddkql6cxrz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
]
}
}