Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CC1CCOCC1)C(=O)c1ccc2nonc2c1
InChiKey
QHXRUKRFOXBZHU-UHFFFAOYSA-N
Route Content Hash
cc75c4e1a3681ee1803629b654aa57808b36c2ee7b9efcb6e0c166058180b013
Route Signature
6a4cd77241fbefe5e554eafe24136921f6c7d92b9e745c8824ae9255b1c499e9
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwqh008izfddydzfa1mw",
"signature": "6a4cd77241fbefe5e554eafe24136921f6c7d92b9e745c8824ae9255b1c499e9",
"contentHash": "cc75c4e1a3681ee1803629b654aa57808b36c2ee7b9efcb6e0c166058180b013",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwqh008hzfddnzeh3cu3",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-08791",
"moleculeId": "nfb2qjvu5zc833tq3a3mqwns",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "nfb2qjvu5zc833tq3a3mqwns",
"inchikey": "QHXRUKRFOXBZHU-UHFFFAOYSA-N",
"smiles": "CN(CC1CCOCC1)C(=O)c1ccc2nonc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwqh008jzfddvcidsad8",
"routeId": "cmisbzwqh008izfddydzfa1mw",
"moleculeId": "nfb2qjvu5zc833tq3a3mqwns",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120035173A1;0337;1176231\",\"rsmi\":\"Cl[C:10](=[O:11])[c:12]1[cH:13][c:14]2[n:15][o:16][n:17][c:18]2[cH:19][cH:20]1.[CH3:1][NH:2][CH2:3][CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1>CCN(CC)CC.ClCCl>[CH3:1][N:2]([CH2:3][CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1)[C:10](=[O:11])[c:12]1[cH:13][c:14]2[n:15][o:16][n:17][c:18]2[cH:19][cH:20]1\"}",
"molecule": {
"id": "nfb2qjvu5zc833tq3a3mqwns",
"inchikey": "QHXRUKRFOXBZHU-UHFFFAOYSA-N",
"smiles": "CN(CC1CCOCC1)C(=O)c1ccc2nonc2c1"
},
"children": [
{
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"moleculeId": "hmkh7xxg6avukgm4ru09kk3f",
"parentId": "cmisbzwqh008jzfddvcidsad8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120035173A1;0337;1176230\",\"rsmi\":\"CO[C:3](=O)[CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1.[CH3:1][NH2:2]>C1CCOC1.CN.Cl.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][NH:2][CH2:3][CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1\"}",
"molecule": {
"id": "hmkh7xxg6avukgm4ru09kk3f",
"inchikey": "WMBCUXKYKVTJRF-UHFFFAOYSA-N",
"smiles": "CNCC1CCOCC1"
},
"children": [
{
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"routeId": "cmisbzwqh008izfddydzfa1mw",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisbzwqi008nzfddfredi8wy",
"routeId": "cmisbzwqh008izfddydzfa1mw",
"moleculeId": "bd8twdm8m0hkj9m6fnhj80m7",
"parentId": "cmisbzwqh008kzfdd7qlnydtj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bd8twdm8m0hkj9m6fnhj80m7",
"inchikey": "CNCMVGXVKBJYNU-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCOCC1"
},
"children": []
}
]
},
{
"id": "cmisbzwqi008lzfdd0r94rggd",
"routeId": "cmisbzwqh008izfddydzfa1mw",
"moleculeId": "toiuy4s87h6maxogp5zol1vm",
"parentId": "cmisbzwqh008jzfddvcidsad8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120035173A1;0177;1176207\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][c:6]2[n:7][o:8][n:9][c:10]2[cH:11][cH:12]1>CN(C)C=O.Cc1ccccc1>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][c:6]2[n:7][o:8][n:9][c:10]2[cH:11][cH:12]1\"}",
"molecule": {
"id": "toiuy4s87h6maxogp5zol1vm",
"inchikey": "ODCMBRSQNVPDOK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc2nonc2c1"
},
"children": [
{
"id": "cmisbzwqi008ozfddk08kfqh3",
"routeId": "cmisbzwqh008izfddydzfa1mw",
"moleculeId": "fy4kadt3dtbnh71y5bmev6e5",
"parentId": "cmisbzwqi008lzfdd0r94rggd",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "O=C(O)c1ccc2nonc2c1"
},
"children": []
},
{
"id": "cmisbzwqi008pzfddvwiq2qb4",
"routeId": "cmisbzwqh008izfddydzfa1mw",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisbzwqi008lzfdd0r94rggd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
}
}