Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCc1ccc(Sc2ccc(C(O)CC(CO)(CO)NC(C)=O)cc2)cc1
InChiKey
NHXDTSRQIOWWMR-UHFFFAOYSA-N
Route Content Hash
95fc3b4ea6668a864d9fdce799e8e86ebda560980f2afe064ef9867746ca9988
Route Signature
a2665c27f704d53feaa3c20ad777988df40d82df7631de2add29d0a1f462caa7
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00cj02n319ddjosix3i5",
"signature": "a2665c27f704d53feaa3c20ad777988df40d82df7631de2add29d0a1f462caa7",
"contentHash": "95fc3b4ea6668a864d9fdce799e8e86ebda560980f2afe064ef9867746ca9988",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00cj02n219ddpct5vjol",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01827",
"moleculeId": "tr44eancnokq27fgiclqeeoz",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tr44eancnokq27fgiclqeeoz",
"inchikey": "NHXDTSRQIOWWMR-UHFFFAOYSA-N",
"smiles": "CCCCc1ccc(Sc2ccc(C(O)CC(CO)(CO)NC(C)=O)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00cj02n419ddxpdr3zw8",
"routeId": "cmisc00cj02n319ddjosix3i5",
"moleculeId": "tr44eancnokq27fgiclqeeoz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140323501A1;0457;1606043\",\"rsmi\":\"CCO[C:18]([C:17]([CH2:16][C:14]([c:13]1[cH:12][cH:11][c:10]([S:9][c:8]2[cH:7][cH:6][c:5]([CH2:4][CH2:3][CH2:2][CH3:1])[cH:29][cH:28]2)[cH:27][cH:26]1)=[O:15])([C:20](OCC)=[O:21])[NH:22][C:23]([CH3:24])=[O:25])=[O:19]>CCO.O.O=P(O)(O)O.B.[K+].[K+].[Na+].[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([S:9][c:10]2[cH:11][cH:12][c:13]([CH:14]([OH:15])[CH2:16][C:17]([CH2:18][OH:19])([CH2:20][OH:21])[NH:22][C:23]([CH3:24])=[O:25])[cH:26][cH:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "tr44eancnokq27fgiclqeeoz",
"inchikey": "NHXDTSRQIOWWMR-UHFFFAOYSA-N",
"smiles": "CCCCc1ccc(Sc2ccc(C(O)CC(CO)(CO)NC(C)=O)cc2)cc1"
},
"children": [
{
"id": "cmisc00cj02n519dd9xb6dd1v",
"routeId": "cmisc00cj02n319ddjosix3i5",
"moleculeId": "fou2y1qmn79qpir1xvrhqsdj",
"parentId": "cmisc00cj02n419ddxpdr3zw8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140323501A1;0453;1606042\",\"rsmi\":\"Cl[CH2:16][C:14]([c:13]1[cH:12][cH:11][c:10]([S:9][c:8]2[cH:7][cH:6][c:5]([CH2:4][CH2:3][CH2:2][CH3:1])[cH:35][cH:34]2)[cH:33][cH:32]1)=[O:15].[CH:17]([NH:18][C:19]([CH3:20])=[O:21])([C:22](=[O:23])[O:24][CH2:25][CH3:26])[C:27](=[O:28])[O:29][CH2:30][CH3:31]>C1CCOC1.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([S:9][c:10]2[cH:11][cH:12][c:13]([C:14](=[O:15])[CH2:16][C:17]([NH:18][C:19]([CH3:20])=[O:21])([C:22](=[O:23])[O:24][CH2:25][CH3:26])[C:27](=[O:28])[O:29][CH2:30][CH3:31])[cH:32][cH:33]2)[cH:34][cH:35]1\"}",
"molecule": {
"id": "fou2y1qmn79qpir1xvrhqsdj",
"inchikey": "QFNHZOBQUORZBD-UHFFFAOYSA-N",
"smiles": "CCCCc1ccc(Sc2ccc(C(=O)CC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc2)cc1"
},
"children": [
{
"id": "cmisc00ck02n619dde41hx48s",
"routeId": "cmisc00cj02n319ddjosix3i5",
"moleculeId": "nyguwg00sx66g9fhahyvtjp5",
"parentId": "cmisc00cj02n519dd9xb6dd1v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140323501A1;0451;1606041\",\"rsmi\":\"Cl[C:14](=[O:15])[CH2:16][Cl:17].[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([S:9][c:10]2[cH:11][cH:12][cH:13][cH:18][cH:19]2)[cH:20][cH:21]1>ClCCl.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([S:9][c:10]2[cH:11][cH:12][c:13]([C:14](=[O:15])[CH2:16][Cl:17])[cH:18][cH:19]2)[cH:20][cH:21]1\"}",
"molecule": {
"id": "nyguwg00sx66g9fhahyvtjp5",
"inchikey": "BOLBVKKULUWVLA-UHFFFAOYSA-N",
"smiles": "CCCCc1ccc(Sc2ccc(C(=O)CCl)cc2)cc1"
},
"children": [
{
"id": "cmisc00ck02n819dd3e9sn7vu",
"routeId": "cmisc00cj02n319ddjosix3i5",
"moleculeId": "gp4qnh6wiah06cd1gjx5t3x6",
"parentId": "cmisc00ck02n619dde41hx48s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140323501A1;0448;1606040\",\"rsmi\":\"O=[C:4]([CH2:3][CH2:2][CH3:1])[c:5]1[cH:6][cH:7][c:8]([S:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1>C1CCOC1.[Al+3].B.Cl.Cl.Cl.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([S:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "gp4qnh6wiah06cd1gjx5t3x6",
"inchikey": "BSVJPYZXRUVBEM-UHFFFAOYSA-N",
"smiles": "CCCCc1ccc(Sc2ccccc2)cc1"
},
"children": [
{
"id": "cmisc00ck02na19ddk3lrkl65",
"routeId": "cmisc00cj02n319ddjosix3i5",
"moleculeId": "zpt88n08bgqv7ye27ghnls3r",
"parentId": "cmisc00ck02n819dd3e9sn7vu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140323501A1;0444;1606039\",\"rsmi\":\"O[C:4]([CH2:3][CH2:2][CH3:1])=[O:5].[cH:6]1[cH:7][cH:8][c:9]([S:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1>ClP(Cl)Cl.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([S:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "zpt88n08bgqv7ye27ghnls3r",
"inchikey": "PYKHTOHGCVJJMZ-UHFFFAOYSA-N",
"smiles": "CCCC(=O)c1ccc(Sc2ccccc2)cc1"
},
"children": [
{
"id": "cmisc00ck02nb19dd0bv629db",
"routeId": "cmisc00cj02n319ddjosix3i5",
"moleculeId": "kgbwj5l8xtp4mwl3ke6dxm62",
"parentId": "cmisc00ck02na19ddk3lrkl65",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgbwj5l8xtp4mwl3ke6dxm62",
"inchikey": "FERIUCNNQQJTOY-UHFFFAOYSA-N",
"smiles": "CCCC(=O)O"
},
"children": []
},
{
"id": "cmisc00ck02nc19ddwxr6kjk9",
"routeId": "cmisc00cj02n319ddjosix3i5",
"moleculeId": "k8lyuw2sanoltiyy556yp1ir",
"parentId": "cmisc00ck02na19ddk3lrkl65",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k8lyuw2sanoltiyy556yp1ir",
"inchikey": "LTYMSROWYAPPGB-UHFFFAOYSA-N",
"smiles": "c1ccc(Sc2ccccc2)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00ck02n919ddumjd3t2u",
"routeId": "cmisc00cj02n319ddjosix3i5",
"moleculeId": "rzmx4bifqkza4crkn9fknokl",
"parentId": "cmisc00ck02n619dde41hx48s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rzmx4bifqkza4crkn9fknokl",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"children": []
}
]
},
{
"id": "cmisc00ck02n719dd4vpvi39j",
"routeId": "cmisc00cj02n319ddjosix3i5",
"moleculeId": "j33h07wqpsggf1ovh6z9ey1x",
"parentId": "cmisc00cj02n519dd9xb6dd1v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j33h07wqpsggf1ovh6z9ey1x",
"inchikey": "ISOLMABRZPQKOV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(NC(C)=O)C(=O)OCC"
},
"children": []
}
]
}
]
}
}