Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(-c2ccccc2Cl)ccc1CC#N
InChiKey
VRJDCMCMUGIRGT-UHFFFAOYSA-N
Route Content Hash
94d877ee67ad6c5a589787bb21c0b6ba5b7cf42cf655dc7ab91912ff3646ee39
Route Signature
3b854e3738fc36952191a206de2f06f37fda5a878144e1ae177e976823ec4436
Synthesis route with 4 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc002j01jm19ddkf232z57",
"signature": "3b854e3738fc36952191a206de2f06f37fda5a878144e1ae177e976823ec4436",
"contentHash": "94d877ee67ad6c5a589787bb21c0b6ba5b7cf42cf655dc7ab91912ff3646ee39",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cxy00y2a8ddwh7asw0a",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02933",
"moleculeId": "qpfmqccmlysvxkxltu2w577w",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qpfmqccmlysvxkxltu2w577w",
"inchikey": "VRJDCMCMUGIRGT-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccccc2Cl)ccc1CC#N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc002k01jn19dd2yaci056",
"routeId": "cmisc002j01jm19ddkf232z57",
"moleculeId": "qpfmqccmlysvxkxltu2w577w",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110263658A1;0122;1121841\",\"rsmi\":\"CS(=O)(=O)O[CH2:4][c:3]1[c:2]([CH3:1])[cH:17][c:9](-[c:10]2[c:11]([Cl:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:8][cH:7]1.[CH:5]#[N:6]>CN(C)C=O.O.[K+]>[CH3:1][c:2]1[c:3]([CH2:4][C:5]#[N:6])[cH:7][cH:8][c:9](-[c:10]2[c:11]([Cl:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17]1\"}",
"molecule": {
"id": "qpfmqccmlysvxkxltu2w577w",
"inchikey": "VRJDCMCMUGIRGT-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccccc2Cl)ccc1CC#N"
},
"children": [
{
"id": "cmisc002k01jo19dds6o71dr8",
"routeId": "cmisc002j01jm19ddkf232z57",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc002k01jn19dd2yaci056",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc002k01jp19ddw5phx76s",
"routeId": "cmisc002j01jm19ddkf232z57",
"moleculeId": "cunj5o46hzw7zp35w8t2tnuq",
"parentId": "cmisc002k01jn19dd2yaci056",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110263658A1;0121;1121840\",\"rsmi\":\"Cl[S:6]([CH3:7])(=[O:8])=[O:9].[CH3:1][c:2]1[c:3]([CH2:4][OH:5])[cH:10][cH:11][c:12](-[c:13]2[c:14]([Cl:15])[cH:16][cH:17][cH:18][cH:19]2)[cH:20]1>CCN(C(C)C)C(C)C.ClCCl.O>[CH3:1][c:2]1[c:3]([CH2:4][O:5][S:6]([CH3:7])(=[O:8])=[O:9])[cH:10][cH:11][c:12](-[c:13]2[c:14]([Cl:15])[cH:16][cH:17][cH:18][cH:19]2)[cH:20]1\"}",
"molecule": {
"id": "cunj5o46hzw7zp35w8t2tnuq",
"inchikey": "PDQARVIIYXBLLI-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccccc2Cl)ccc1COS(C)(=O)=O"
},
"children": [
{
"id": "cmisc002k01jq19dddal9tvfo",
"routeId": "cmisc002j01jm19ddkf232z57",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc002k01jp19ddw5phx76s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc002k01jr19dde05qwa4r",
"routeId": "cmisc002j01jm19ddkf232z57",
"moleculeId": "gymkyoc9nteokd0gl5g5ppp2",
"parentId": "cmisc002k01jp19ddw5phx76s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110263658A1;0120;1121839\",\"rsmi\":\"Br[c:8]1[cH:7][cH:6][c:3]([CH2:4][OH:5])[c:2]([CH3:1])[cH:16]1.OB(O)[c:9]1[c:10]([Cl:11])[cH:12][cH:13][cH:14][cH:15]1>CC(=O)O.CC(=O)O.CCCO.O.O=C(O)O.[Na+].[Na+].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[c:3]([CH2:4][OH:5])[cH:6][cH:7][c:8](-[c:9]2[c:10]([Cl:11])[cH:12][cH:13][cH:14][cH:15]2)[cH:16]1\"}",
"molecule": {
"id": "gymkyoc9nteokd0gl5g5ppp2",
"inchikey": "LPORBCRJVOVCSE-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccccc2Cl)ccc1CO"
},
"children": [
{
"id": "cmisc002k01js19dd3yvf6l8f",
"routeId": "cmisc002j01jm19ddkf232z57",
"moleculeId": "hw4zhn659ojbv10zcw2wgldx",
"parentId": "cmisc002k01jr19dde05qwa4r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110263658A1;0081;1121823\",\"rsmi\":\"O=[C:4]([c:3]1[c:2]([CH3:1])[cH:10][c:8]([Br:9])[cH:7][cH:6]1)[OH:5]>B.C1CCOC1.CSC.CSC>[CH3:1][c:2]1[c:3]([CH2:4][OH:5])[cH:6][cH:7][c:8]([Br:9])[cH:10]1\"}",
"molecule": {
"id": "hw4zhn659ojbv10zcw2wgldx",
"inchikey": "IFKWLKCPUIQXPU-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)ccc1CO"
},
"children": [
{
"id": "cmisc002l01ju19dddigtta0s",
"routeId": "cmisc002j01jm19ddkf232z57",
"moleculeId": "r8yzseqzlbfsf8ackgtvvwac",
"parentId": "cmisc002k01js19dd3yvf6l8f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r8yzseqzlbfsf8ackgtvvwac",
"inchikey": "RVCJOGNLYVNRDN-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)ccc1C(=O)O"
},
"children": []
}
]
},
{
"id": "cmisc002l01jt19ddd5myy7z9",
"routeId": "cmisc002j01jm19ddkf232z57",
"moleculeId": "x0zxv3qm1qcqwx62kfc0yarb",
"parentId": "cmisc002k01jr19dde05qwa4r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x0zxv3qm1qcqwx62kfc0yarb",
"inchikey": "RRCMGJCFMJBHQC-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1Cl"
},
"children": []
}
]
}
]
}
]
}
}