Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCOc1c(Cl)cc(C=O)cc1OCC(=O)OCC
InChiKey
MMDLVESMVCTZGZ-UHFFFAOYSA-N
Route Signature
22ea70db1b9453ce742bce35a99a81b84a02798fc75b643c8b68e5a475bed99e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ee0b97ce55d594aa2585a529",
"signature": "22ea70db1b9453ce742bce35a99a81b84a02798fc75b643c8b68e5a475bed99e",
"contentHash": "949335cc409a94bb9dc28c2e66779a91472531c0ac0ea77bd235eaf7087babbb",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_3c1c00aaa6e1568cc1260508",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06821",
"moleculeId": "sa_1f2954fa15396356d981ded2",
"smiles": "CCCCOc1c(Cl)cc(C=O)cc1OCC(=O)OCC",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_1f2954fa15396356d981ded2",
"inchikey": "MMDLVESMVCTZGZ-UHFFFAOYSA-N",
"smiles": "CCCCOc1c(Cl)cc(C=O)cc1OCC(=O)OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8128",
"routeId": "sa_ee0b97ce55d594aa2585a529",
"moleculeId": "sa_1f2954fa15396356d981ded2",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_1f2954fa15396356d981ded2",
"inchikey": "MMDLVESMVCTZGZ-UHFFFAOYSA-N",
"smiles": "CCCCOc1c(Cl)cc(C=O)cc1OCC(=O)OCC"
},
"smiles": "CCCCOc1c(Cl)cc(C=O)cc1OCC(=O)OCC",
"reactionStepId": "sa_d6b000ecc8891bf599f10151",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040106795A1;0105;160496\",\"rsmi\":\"Br[CH2:9][C:10](=[O:11])[O:12][CH2:13][CH3:14].[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([OH:8])[cH:15][c:16]([CH:17]=[O:18])[cH:19][c:20]1[Cl:21]>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([O:8][CH2:9][C:10](=[O:11])[O:12][CH2:13][CH3:14])[cH:15][c:16]([CH:17]=[O:18])[cH:19][c:20]1[Cl:21]\"},\"mapped_reaction_smiles\":\"Br[CH2:9][C:10](=[O:11])[O:12][CH2:13][CH3:14].[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([OH:8])[cH:15][c:16]([CH:17]=[O:18])[cH:19][c:20]1[Cl:21]>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([O:8][CH2:9][C:10](=[O:11])[O:12][CH2:13][CH3:14])[cH:15][c:16]([CH:17]=[O:18])[cH:19][c:20]1[Cl:21]\"}",
"reactionStep": {
"id": "sa_d6b000ecc8891bf599f10151",
"reactionHash": "e363b69047a9ac49cbcae68062f8cfab6205870a6f3511b21eb2bf702b15571e"
},
"children": [
{
"id": "8129",
"routeId": "sa_ee0b97ce55d594aa2585a529",
"moleculeId": "sa_6170bddd2f4a4137325c4a17",
"parentId": "8128",
"isLeaf": true,
"molecule": {
"id": "sa_6170bddd2f4a4137325c4a17",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"smiles": "CCOC(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8130",
"routeId": "sa_ee0b97ce55d594aa2585a529",
"moleculeId": "sa_b8b6c15d3d7534a5c5ee4c71",
"parentId": "8128",
"isLeaf": false,
"molecule": {
"id": "sa_b8b6c15d3d7534a5c5ee4c71",
"inchikey": "PRLWYRUPMPECHH-UHFFFAOYSA-N",
"smiles": "CCCCOc1c(O)cc(C=O)cc1Cl"
},
"smiles": "CCCCOc1c(O)cc(C=O)cc1Cl",
"reactionStepId": "sa_77e08fb7799fbcde6fd0bf3b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040106795A1;0103;160495\",\"rsmi\":\"O[c:6]1[c:7]([Cl:8])[cH:9][c:10]([CH:11]=[O:12])[cH:13][c:14]1[OH:15].[CH3:1][CH2:2][CH2:3][CH2:4][OH:5]>C1CCOC1.CCOC(=O)/N=N/C(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([CH:11]=[O:12])[cH:13][c:14]1[OH:15]\"},\"mapped_reaction_smiles\":\"O[c:6]1[c:7]([Cl:8])[cH:9][c:10]([CH:11]=[O:12])[cH:13][c:14]1[OH:15].[CH3:1][CH2:2][CH2:3][CH2:4][OH:5]>C1CCOC1.CCOC(=O)/N=N/C(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([CH:11]=[O:12])[cH:13][c:14]1[OH:15]\"}",
"reactionStep": {
"id": "sa_77e08fb7799fbcde6fd0bf3b",
"reactionHash": "8c70d864443ddb3652ac8e6e24488b67873037597797fc0168c44f27cf904b9e"
},
"children": [
{
"id": "8131",
"routeId": "sa_ee0b97ce55d594aa2585a529",
"moleculeId": "sa_679b1929568d48c6026b374a",
"parentId": "8130",
"isLeaf": true,
"molecule": {
"id": "sa_679b1929568d48c6026b374a",
"inchikey": "LRHPLDYGYMQRHN-UHFFFAOYSA-N",
"smiles": "CCCCO"
},
"smiles": "CCCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8132",
"routeId": "sa_ee0b97ce55d594aa2585a529",
"moleculeId": "sa_bf4425f6a36575b053786d75",
"parentId": "8130",
"isLeaf": false,
"molecule": {
"id": "sa_bf4425f6a36575b053786d75",
"inchikey": "RNNPYEYJHJEDLU-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(O)c(O)c(Cl)c1"
},
"smiles": "O=Cc1cc(O)c(O)c(Cl)c1",
"reactionStepId": "sa_f6db273d4b2ad32228c37b5e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040106795A1;0101;160494\",\"rsmi\":\"C[O:10][c:9]1[c:7]([OH:8])[c:5]([Cl:6])[cH:4][c:3]([CH:2]=[O:1])[cH:11]1>BrB(Br)Br.ClCCl>[O:1]=[CH:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([OH:8])[c:9]([OH:10])[cH:11]1\"},\"mapped_reaction_smiles\":\"C[O:10][c:9]1[c:7]([OH:8])[c:5]([Cl:6])[cH:4][c:3]([CH:2]=[O:1])[cH:11]1>BrB(Br)Br.ClCCl>[O:1]=[CH:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([OH:8])[c:9]([OH:10])[cH:11]1\"}",
"reactionStep": {
"id": "sa_f6db273d4b2ad32228c37b5e",
"reactionHash": "5fcfca4d4894b1f5a534e42b0a39ed242645ee95bb68a15544f389ffa65da0cf"
},
"children": [
{
"id": "8133",
"routeId": "sa_ee0b97ce55d594aa2585a529",
"moleculeId": "sa_261a9f51639acb29395098a7",
"parentId": "8132",
"isLeaf": true,
"molecule": {
"id": "sa_261a9f51639acb29395098a7",
"inchikey": "ONIVKFDMLVBDRK-UHFFFAOYSA-N",
"smiles": "COc1cc(C=O)cc(Cl)c1O"
},
"smiles": "COc1cc(C=O)cc(Cl)c1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}