Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCCCCCCCCOc1ccc(C(=O)NCCc2ccccn2)cc1
InChiKey
CRKTWPHWDIEELP-UHFFFAOYSA-N
Route Content Hash
b5e1f4e31185b6b1915b557c63325d0890ad18e50f6ac2d0cc4b77da6fc7a2e3
Route Signature
078ea7b0789411552e308b2930d2ac27f6e8ae58c0b80e8adf317f8ab59f7ecd
Synthesis route with 4 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc002m01jx19ddjbe9sdt4",
"signature": "078ea7b0789411552e308b2930d2ac27f6e8ae58c0b80e8adf317f8ab59f7ecd",
"contentHash": "b5e1f4e31185b6b1915b557c63325d0890ad18e50f6ac2d0cc4b77da6fc7a2e3",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc002m01jw19ddrzymtund",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-07313",
"moleculeId": "g3x3hb505ddmf7wwds8kc57g",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "g3x3hb505ddmf7wwds8kc57g",
"inchikey": "CRKTWPHWDIEELP-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCOc1ccc(C(=O)NCCc2ccccn2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc002m01jy19ddcveua88s",
"routeId": "cmisc002m01jx19ddjbe9sdt4",
"moleculeId": "g3x3hb505ddmf7wwds8kc57g",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05328921;;297619\",\"rsmi\":\"Cl[C:20]([c:19]1[cH:18][cH:17][c:16]([O:15][CH2:14][CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:32][cH:31]1)=[O:21].[NH2:22][CH2:23][CH2:24][c:25]1[n:26][cH:27][cH:28][cH:29][cH:30]1>ClC(Cl)Cl.ClCCl.c1ccncc1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][O:15][c:16]1[cH:17][cH:18][c:19]([C:20](=[O:21])[NH:22][CH2:23][CH2:24][c:25]2[n:26][cH:27][cH:28][cH:29][cH:30]2)[cH:31][cH:32]1\"}",
"molecule": {
"id": "g3x3hb505ddmf7wwds8kc57g",
"inchikey": "CRKTWPHWDIEELP-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCOc1ccc(C(=O)NCCc2ccccn2)cc1"
},
"children": [
{
"id": "cmisc002n01jz19ddcc48hqs1",
"routeId": "cmisc002m01jx19ddjbe9sdt4",
"moleculeId": "hqq698qxyl9jjxd4g25zbtx1",
"parentId": "cmisc002m01jy19ddcveua88s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05328921;;297569\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:22].O[C:20]([c:19]1[cH:18][cH:17][c:16]([O:15][CH2:14][CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:24][cH:23]1)=[O:21]>CN(C)C=O.ClCCl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][O:15][c:16]1[cH:17][cH:18][c:19]([C:20](=[O:21])[Cl:22])[cH:23][cH:24]1\"}",
"molecule": {
"id": "hqq698qxyl9jjxd4g25zbtx1",
"inchikey": "QWBDKWSSXVNJKE-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCOc1ccc(C(=O)Cl)cc1"
},
"children": [
{
"id": "cmisc002n01k119dd4f1oqsaq",
"routeId": "cmisc002m01jx19ddjbe9sdt4",
"moleculeId": "urv9et5kwp74gzlgeypmnuii",
"parentId": "cmisc002n01jz19ddcc48hqs1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05328921;;297568\",\"rsmi\":\"C[O:22][C:20]([c:19]1[cH:18][cH:17][c:16]([O:15][CH2:14][CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:24][cH:23]1)=[O:21]>CCO.CO.Cl.ClCCl.O.[K+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][O:15][c:16]1[cH:17][cH:18][c:19]([C:20](=[O:21])[OH:22])[cH:23][cH:24]1\"}",
"molecule": {
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"inchikey": "BMQJZPIGHPAOAT-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1"
},
"children": [
{
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"parentId": "cmisc002n01k119dd4f1oqsaq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05328921;;297567\",\"rsmi\":\"Br[CH2:14][CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1].[OH:15][c:16]1[cH:17][cH:18][c:19]([C:20](=[O:21])[O:22][CH3:23])[cH:24][cH:25]1>CCC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][O:15][c:16]1[cH:17][cH:18][c:19]([C:20](=[O:21])[O:22][CH3:23])[cH:24][cH:25]1\"}",
"molecule": {
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"inchikey": "IEBKXTAWJHGKAC-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1"
},
"children": [
{
"id": "cmisc002n01k419dd6mhupn75",
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"moleculeId": "dsn5nrwme840kqknqcprsvh6",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dsn5nrwme840kqknqcprsvh6",
"inchikey": "KOFZTCSTGIWCQG-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCBr"
},
"children": []
},
{
"id": "cmisc002n01k519ddbj53z23h",
"routeId": "cmisc002m01jx19ddjbe9sdt4",
"moleculeId": "g06ltlg43jhidy3r92siqt2b",
"parentId": "cmisc002n01k319ddo4kwire5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g06ltlg43jhidy3r92siqt2b",
"inchikey": "LXCFILQKKLGQFO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(O)cc1"
},
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}
]
}
]
},
{
"id": "cmisc002n01k219dddp757m0b",
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"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc002n01k019dd4xhhxawg",
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"molecule": {
"id": "hj8ov8a6qcl1vyff9d9grwb5",
"inchikey": "XPQIPUZPSLAZDV-UHFFFAOYSA-N",
"smiles": "NCCc1ccccn1"
},
"children": []
}
]
}
}