Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(CNS(=O)(=O)Cc2ccc(OCc3ccccc3)cc2)c(OC)c1
InChiKey
AZUUIMGCFYBVLC-UHFFFAOYSA-N
Route Signature
6bd703918ca6827bd0c5beb25a84430d950f7748772e361d6aaf03c0c580087d
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09xt008j7qdddwfe3fsl",
"signature": "6bd703918ca6827bd0c5beb25a84430d950f7748772e361d6aaf03c0c580087d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09xt008i7qddgtl734dl",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09359",
"moleculeId": "i1pldby1qp8x6rage94apnvr",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "i1pldby1qp8x6rage94apnvr",
"inchikey": "AZUUIMGCFYBVLC-UHFFFAOYSA-N",
"smiles": "COc1ccc(CNS(=O)(=O)Cc2ccc(OCc3ccccc3)cc2)c(OC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09xt008k7qddpi7xb177",
"routeId": "cmisc09xt008j7qdddwfe3fsl",
"moleculeId": "i1pldby1qp8x6rage94apnvr",
"parentId": null,
"reactionStepId": "h8dfupwxai3jhifzhj5ct4pw",
"isLeaf": false,
"molecule": {
"id": "i1pldby1qp8x6rage94apnvr",
"inchikey": "AZUUIMGCFYBVLC-UHFFFAOYSA-N",
"smiles": "COc1ccc(CNS(=O)(=O)Cc2ccc(OCc3ccccc3)cc2)c(OC)c1"
},
"reactionStep": {
"id": "h8dfupwxai3jhifzhj5ct4pw",
"reactionHash": "7cc6d78541a4d0b443a390674ace31a02ae9a814dae33cf4bb49fbd4585949e3",
"template": null,
"metadata": "{\"ID\":\"US08895547B2;0291;1542697\",\"rsmi\":\"Cl[S:11](=[O:12])(=[O:13])[CH2:14][c:15]1[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([CH2:9][NH2:10])[cH:29][cH:30]1>C1CCOC1.CCOC(C)=O>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([CH2:9][NH:10][S:11](=[O:12])(=[O:13])[CH2:14][c:15]2[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[cH:27][cH:28]2)[cH:29][cH:30]1\"}"
},
"children": [
{
"id": "cmisc09xu008l7qddgy8dyul5",
"routeId": "cmisc09xt008j7qdddwfe3fsl",
"moleculeId": "mhpezwu25lub1ibd8iee5x59",
"parentId": "cmisc09xt008k7qddpi7xb177",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "mhpezwu25lub1ibd8iee5x59",
"inchikey": "QOWBXWFYRXSBAS-UHFFFAOYSA-N",
"smiles": "COc1ccc(CN)c(OC)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09xu008m7qddzcg5vj8a",
"routeId": "cmisc09xt008j7qdddwfe3fsl",
"moleculeId": "jxprtcpjvwnr4tmgn195frew",
"parentId": "cmisc09xt008k7qddpi7xb177",
"reactionStepId": "p6lfxgmwngxg89qxwe94cdg0",
"isLeaf": false,
"molecule": {
"id": "jxprtcpjvwnr4tmgn195frew",
"inchikey": "DEXIMGHQBNCPOL-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)Cc1ccc(OCc2ccccc2)cc1"
},
"reactionStep": {
"id": "p6lfxgmwngxg89qxwe94cdg0",
"reactionHash": "9c4cff03109f3dbe9aa99bc1739eb4d4c008234ba4405c1282e5571021b9dfe3",
"template": null,
"metadata": "{\"ID\":\"US08895547B2;0289;1542696\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:4].O[S:2](=[O:1])(=[O:3])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1>C1CCOC1.CCOCC.CN(C)C=O.[Na+]>[O:1]=[S:2](=[O:3])([Cl:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1\"}"
},
"children": [
{
"id": "cmisc09xu008n7qddqzfj7zyb",
"routeId": "cmisc09xt008j7qdddwfe3fsl",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisc09xu008m7qddzcg5vj8a",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fw0t29y7yy7syjrkr0i131fb",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09xu008o7qddkt6wcere",
"routeId": "cmisc09xt008j7qdddwfe3fsl",
"moleculeId": "b6vubxyxas6n0s6c4svy3zu5",
"parentId": "cmisc09xu008m7qddzcg5vj8a",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b6vubxyxas6n0s6c4svy3zu5",
"inchikey": "PAMOXGLIRSWXOS-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)Cc1ccc(OCc2ccccc2)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}