Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)/C(F)=C(/C)c1ccc2c(c1)CCCN2C(C)C
InChiKey
NFKUVENFXSYWCW-GHRIWEEISA-N
Route Signature
cadeb7b3bb78ee3f3f5d8469e594d895e8e825f02f1b30de78bc4eba92693749
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d1z01eua8ddqoiglryi",
"signature": "7dbcb1c2d7aa99033ce9199b9c8ea463c8f2277b836597d5acf36e738984f1e9",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0d1z01era8dd7dz93590",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01702",
"moleculeId": "dow47pt1en4sa2kriicbf5bd",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dow47pt1en4sa2kriicbf5bd",
"inchikey": "NFKUVENFXSYWCW-GHRIWEEISA-N",
"smiles": "CCOC(=O)/C(F)=C(/C)c1ccc2c(c1)CCCN2C(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0d2001eva8ddgxlfcbw5",
"routeId": "cmisc0d1z01eua8ddqoiglryi",
"moleculeId": "dow47pt1en4sa2kriicbf5bd",
"parentId": null,
"reactionStepId": "nucwtoguuhhnpekj1ygfqega",
"isLeaf": false,
"molecule": {
"id": "dow47pt1en4sa2kriicbf5bd",
"inchikey": "NFKUVENFXSYWCW-GHRIWEEISA-N",
"smiles": "CCOC(=O)/C(F)=C(/C)c1ccc2c(c1)CCCN2C(C)C"
},
"reactionStep": {
"id": "nucwtoguuhhnpekj1ygfqega",
"reactionHash": "85c33e9ce59bca50e7cb4ab28fe9631643e585d87437c0f5dfe316bd8ddb6bf7",
"template": null,
"metadata": "{\"ID\":\"US06420363B1;;563892\",\"rsmi\":\"CCOP(=O)(OCC)[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[F:7].O=[C:8]([CH3:9])[c:10]1[cH:11][cH:12][c:13]2[c:14]([cH:15]1)[CH2:16][CH2:17][CH2:18][N:19]2[CH:20]([CH3:21])[CH3:22]>CN(C)C=O.Cl.[HH].N.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])/[C:6]([F:7])=[C:8](/[CH3:9])[c:10]1[cH:11][cH:12][c:13]2[c:14]([cH:15]1)[CH2:16][CH2:17][CH2:18][N:19]2[CH:20]([CH3:21])[CH3:22]\"}"
},
"children": [
{
"id": "cmisc0d2001ewa8ddk2j2udkd",
"routeId": "cmisc0d1z01eua8ddqoiglryi",
"moleculeId": "srqxkin7qnr2gr4c9wujgzrf",
"parentId": "cmisc0d2001eva8ddgxlfcbw5",
"reactionStepId": "jiqpaq5xdwxzwcdgtxnu8e0c",
"isLeaf": false,
"molecule": {
"id": "srqxkin7qnr2gr4c9wujgzrf",
"inchikey": "JKYZSTMAIRVVTA-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc2c(c1)CCCN2C(C)C"
},
"reactionStep": {
"id": "jiqpaq5xdwxzwcdgtxnu8e0c",
"reactionHash": "d13b2b25b17afab2061bb07a073fb286950b83d818ed1c74a86e72568dc09fab",
"template": null,
"metadata": "{\"ID\":\"US06420363B1;;563887\",\"rsmi\":\"[CH3:1][CH:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][CH2:11][CH2:12][N:13]2[CH:14]([CH3:15])[CH3:16]>CC(C)=O.[Mn+4].[O-2].[O-2]>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][CH2:11][CH2:12][N:13]2[CH:14]([CH3:15])[CH3:16]\"}"
},
"children": [
{
"id": "cmisc0d2001eya8ddof3ev1ww",
"routeId": "cmisc0d1z01eua8ddqoiglryi",
"moleculeId": "hmekg78ekwrisv8qru7zflh4",
"parentId": "cmisc0d2001ewa8ddk2j2udkd",
"reactionStepId": "g31mzbjkfkz0lc8y2924vfgf",
"isLeaf": false,
"molecule": {
"id": "hmekg78ekwrisv8qru7zflh4",
"inchikey": "BUTUNHYEBNJWOS-UHFFFAOYSA-N",
"smiles": "CC(O)c1ccc2c(c1)CCCN2C(C)C"
},
"reactionStep": {
"id": "g31mzbjkfkz0lc8y2924vfgf",
"reactionHash": "4ec9d882a7c082766ee7f0669a2bae944fdb796c1d6c726a3b5b828fca9ac78c",
"template": null,
"metadata": "{\"ID\":\"US06420363B1;;563886\",\"rsmi\":\"Br[Mg][CH3:1].[CH:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][CH2:11][CH2:12][N:13]2[CH:14]([CH3:15])[CH3:16]>CCOCC.Cl.N>[CH3:1][CH:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][CH2:11][CH2:12][N:13]2[CH:14]([CH3:15])[CH3:16]\"}"
},
"children": [
{
"id": "cmisc0d2001eza8ddyxyuyz9a",
"routeId": "cmisc0d1z01eua8ddqoiglryi",
"moleculeId": "ydef3fcj2erk4jcdsfncfuab",
"parentId": "cmisc0d2001eya8ddof3ev1ww",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ydef3fcj2erk4jcdsfncfuab",
"inchikey": "ARIVOFOKXXHVJN-UHFFFAOYSA-N",
"smiles": "CC(C)N1CCCc2cc(C=O)ccc21"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d2001f0a8ddhqsdd1yw",
"routeId": "cmisc0d1z01eua8ddqoiglryi",
"moleculeId": "ep4xwpmjbo3ixvsazte14b2p",
"parentId": "cmisc0d2001eya8ddof3ev1ww",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ep4xwpmjbo3ixvsazte14b2p",
"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0d2001exa8ddyb8i037v",
"routeId": "cmisc0d1z01eua8ddqoiglryi",
"moleculeId": "v2dof8lxyuif1mfdfnbdht21",
"parentId": "cmisc0d2001eva8ddgxlfcbw5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "v2dof8lxyuif1mfdfnbdht21",
"inchikey": "FVPISMANESAJQZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(F)P(=O)(OCC)OCC"
},
"reactionStep": null,
"children": []
}
]
}
}