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 Signature
078ea7b0789411552e308b2930d2ac27f6e8ae58c0b80e8adf317f8ab59f7ecd
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc002m01jx19ddjbe9sdt4",
"signature": "078ea7b0789411552e308b2930d2ac27f6e8ae58c0b80e8adf317f8ab59f7ecd",
"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,
"reactionStepId": "ccrim4rzyn7oyw1dww8nn8w9",
"isLeaf": false,
"molecule": {
"id": "g3x3hb505ddmf7wwds8kc57g",
"inchikey": "CRKTWPHWDIEELP-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCOc1ccc(C(=O)NCCc2ccccn2)cc1"
},
"reactionStep": {
"id": "ccrim4rzyn7oyw1dww8nn8w9",
"reactionHash": "73cabd60fe99be3bef16b12b8e1a2139e27bd959f6aa7c351fbcfd980613fb64",
"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\"}"
},
"children": [
{
"id": "cmisc002n01jz19ddcc48hqs1",
"routeId": "cmisc002m01jx19ddjbe9sdt4",
"moleculeId": "hqq698qxyl9jjxd4g25zbtx1",
"parentId": "cmisc002m01jy19ddcveua88s",
"reactionStepId": "gcbjtblhknuzifjt0mmg7zjf",
"isLeaf": false,
"molecule": {
"id": "hqq698qxyl9jjxd4g25zbtx1",
"inchikey": "QWBDKWSSXVNJKE-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCOc1ccc(C(=O)Cl)cc1"
},
"reactionStep": {
"id": "gcbjtblhknuzifjt0mmg7zjf",
"reactionHash": "cc5a9fcdf74db8a4ed684a6237d85936b6b39174a589e3d2c5e96f08b274f0a4",
"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\"}"
},
"children": [
{
"id": "cmisc002n01k119dd4f1oqsaq",
"routeId": "cmisc002m01jx19ddjbe9sdt4",
"moleculeId": "urv9et5kwp74gzlgeypmnuii",
"parentId": "cmisc002n01jz19ddcc48hqs1",
"reactionStepId": "l412rr5jsdl5290b2n33piew",
"isLeaf": false,
"molecule": {
"id": "urv9et5kwp74gzlgeypmnuii",
"inchikey": "BMQJZPIGHPAOAT-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1"
},
"reactionStep": {
"id": "l412rr5jsdl5290b2n33piew",
"reactionHash": "99a7fd749775450e587743104d5960a8bf7eeab5222ac1dd465a1998fa938610",
"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\"}"
},
"children": [
{
"id": "cmisc002n01k319ddo4kwire5",
"routeId": "cmisc002m01jx19ddjbe9sdt4",
"moleculeId": "zu6us8nulhmyq9ns9wt7jo9a",
"parentId": "cmisc002n01k119dd4f1oqsaq",
"reactionStepId": "knz7n80oeflfdav2kpnayf9o",
"isLeaf": false,
"molecule": {
"id": "zu6us8nulhmyq9ns9wt7jo9a",
"inchikey": "IEBKXTAWJHGKAC-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1"
},
"reactionStep": {
"id": "knz7n80oeflfdav2kpnayf9o",
"reactionHash": "b7245024bae0d55bbba7d20a463f987c0baacfa57733faba7bb9c559daafd7d8",
"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\"}"
},
"children": [
{
"id": "cmisc002n01k419dd6mhupn75",
"routeId": "cmisc002m01jx19ddjbe9sdt4",
"moleculeId": "dsn5nrwme840kqknqcprsvh6",
"parentId": "cmisc002n01k319ddo4kwire5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dsn5nrwme840kqknqcprsvh6",
"inchikey": "KOFZTCSTGIWCQG-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc002n01k519ddbj53z23h",
"routeId": "cmisc002m01jx19ddjbe9sdt4",
"moleculeId": "g06ltlg43jhidy3r92siqt2b",
"parentId": "cmisc002n01k319ddo4kwire5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "g06ltlg43jhidy3r92siqt2b",
"inchikey": "LXCFILQKKLGQFO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(O)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc002n01k219dddp757m0b",
"routeId": "cmisc002m01jx19ddjbe9sdt4",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisc002n01jz19ddcc48hqs1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fw0t29y7yy7syjrkr0i131fb",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc002n01k019dd4xhhxawg",
"routeId": "cmisc002m01jx19ddjbe9sdt4",
"moleculeId": "hj8ov8a6qcl1vyff9d9grwb5",
"parentId": "cmisc002m01jy19ddcveua88s",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hj8ov8a6qcl1vyff9d9grwb5",
"inchikey": "XPQIPUZPSLAZDV-UHFFFAOYSA-N",
"smiles": "NCCc1ccccn1"
},
"reactionStep": null,
"children": []
}
]
}
}