Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOCCOc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)O)cc3)c2)c(C)c1
InChiKey
PUPNGJYIVSCDQT-UHFFFAOYSA-N
Route Content Hash
8d45508a3e2b141edb5a988e0626e82cbab7ace5c24ae53d6dc44d0010fa188f
Route Signature
f76da451bc4c867026eb288d4a81cdbf3e729b437a6146991a8e98363cf0e124
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0acq01p17qdd4yrd043j",
"signature": "f76da451bc4c867026eb288d4a81cdbf3e729b437a6146991a8e98363cf0e124",
"contentHash": "8d45508a3e2b141edb5a988e0626e82cbab7ace5c24ae53d6dc44d0010fa188f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0acq01p07qddn14o899n",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06972",
"moleculeId": "jjn2sqwpevxe9fpxk71ih1o9",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jjn2sqwpevxe9fpxk71ih1o9",
"inchikey": "PUPNGJYIVSCDQT-UHFFFAOYSA-N",
"smiles": "CCOCCOc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)O)cc3)c2)c(C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0acr01p27qddzif3jf86",
"routeId": "cmisc0acq01p17qdd4yrd043j",
"moleculeId": "jjn2sqwpevxe9fpxk71ih1o9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070149608A1;0549;469590\",\"rsmi\":\"C[O:25][C:23]([CH2:22][CH2:21][c:20]1[cH:19][cH:18][c:17]([O:16][CH2:15][c:14]2[cH:13][c:12](-[c:11]3[c:9]([CH3:10])[cH:8][c:7]([O:6][CH2:5][CH2:4][O:3][CH2:2][CH3:1])[cH:33][c:31]3[CH3:32])[cH:30][cH:29][cH:28]2)[cH:27][cH:26]1)=[O:24]>C1CCOC1.CCOC(C)=O.CO.[Na+].O>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH3:10])[c:11](-[c:12]2[cH:13][c:14]([CH2:15][O:16][c:17]3[cH:18][cH:19][c:20]([CH2:21][CH2:22][C:23](=[O:24])[OH:25])[cH:26][cH:27]3)[cH:28][cH:29][cH:30]2)[c:31]([CH3:32])[cH:33]1\"}",
"molecule": {
"id": "jjn2sqwpevxe9fpxk71ih1o9",
"inchikey": "PUPNGJYIVSCDQT-UHFFFAOYSA-N",
"smiles": "CCOCCOc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)O)cc3)c2)c(C)c1"
},
"children": [
{
"id": "cmisc0acr01p37qdd3lzvxud2",
"routeId": "cmisc0acq01p17qdd4yrd043j",
"moleculeId": "rnta8ive090se4nycij383lr",
"parentId": "cmisc0acr01p27qddzif3jf86",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070149608A1;0546;469589\",\"rsmi\":\"O[c:7]1[cH:8][c:9]([CH3:10])[c:11](-[c:12]2[cH:13][c:14]([CH2:15][O:16][c:17]3[cH:18][cH:19][c:20]([CH2:21][CH2:22][C:23](=[O:24])[O:25][CH3:26])[cH:27][cH:28]3)[cH:29][cH:30][cH:31]2)[c:32]([CH3:33])[cH:34]1.[CH3:1][CH2:2][O:3][CH2:4][CH2:5][OH:6]>C1CCOC1.CCOC(=O)N=NC(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH3:10])[c:11](-[c:12]2[cH:13][c:14]([CH2:15][O:16][c:17]3[cH:18][cH:19][c:20]([CH2:21][CH2:22][C:23](=[O:24])[O:25][CH3:26])[cH:27][cH:28]3)[cH:29][cH:30][cH:31]2)[c:32]([CH3:33])[cH:34]1\"}",
"molecule": {
"id": "rnta8ive090se4nycij383lr",
"inchikey": "QWEOKRIASLCHKK-UHFFFAOYSA-N",
"smiles": "CCOCCOc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)OC)cc3)c2)c(C)c1"
},
"children": [
{
"id": "cmisc0acr01p47qddsn0oam6n",
"routeId": "cmisc0acq01p17qdd4yrd043j",
"moleculeId": "kh3dgxgljauk2twep151n2mn",
"parentId": "cmisc0acr01p37qdd3lzvxud2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kh3dgxgljauk2twep151n2mn",
"inchikey": "ZNQVEEAIQZEUHB-UHFFFAOYSA-N",
"smiles": "CCOCCO"
},
"children": []
},
{
"id": "cmisc0acr01p57qddmiwlild7",
"routeId": "cmisc0acq01p17qdd4yrd043j",
"moleculeId": "iwsg19mvbay9rd1gro680zoi",
"parentId": "cmisc0acr01p37qdd3lzvxud2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070149608A1;0524;469586\",\"rsmi\":\"C1CCC([O:23][c:22]2[cH:21][c:19]([CH3:20])[c:18](-[c:17]3[cH:16][cH:15][cH:14][c:13]([CH2:12][O:11][c:10]4[cH:9][cH:8][c:7]([CH2:6][CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:29][cH:28]4)[cH:27]3)[c:25]([CH3:26])[cH:24]2)OC1>CO.Cc1ccc(S(=O)(=O)O)cc1.O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][c:17](-[c:18]3[c:19]([CH3:20])[cH:21][c:22]([OH:23])[cH:24][c:25]3[CH3:26])[cH:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "iwsg19mvbay9rd1gro680zoi",
"inchikey": "YUBYMEWWKAUDBN-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(O)cc3C)c2)cc1"
},
"children": [
{
"id": "cmisc0acr01p67qddycffe0nu",
"routeId": "cmisc0acq01p17qdd4yrd043j",
"moleculeId": "ww9mm7w5859n6jhn7v7m103g",
"parentId": "cmisc0acr01p57qddmiwlild7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070149608A1;0521;469585\",\"rsmi\":\"O[c:10]1[cH:9][cH:8][c:7]([CH2:6][CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:35][cH:34]1.[OH:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][c:17](-[c:18]2[c:19]([CH3:20])[cH:21][c:22]([O:23][CH:24]3[CH2:25][CH2:26][CH2:27][CH2:28][O:29]3)[cH:30][c:31]2[CH3:32])[cH:33]1>C1CCOC1.CCOC(=O)N=NC(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][c:17](-[c:18]3[c:19]([CH3:20])[cH:21][c:22]([O:23][CH:24]4[CH2:25][CH2:26][CH2:27][CH2:28][O:29]4)[cH:30][c:31]3[CH3:32])[cH:33]2)[cH:34][cH:35]1\"}",
"molecule": {
"id": "ww9mm7w5859n6jhn7v7m103g",
"inchikey": "OZUXRFBZLLSUJC-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OC4CCCCO4)cc3C)c2)cc1"
},
"children": [
{
"id": "cmisc0acr01p77qddbztlkcw5",
"routeId": "cmisc0acq01p17qdd4yrd043j",
"moleculeId": "b2qmmd71g3rq9idc8raojlwk",
"parentId": "cmisc0acr01p67qddycffe0nu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b2qmmd71g3rq9idc8raojlwk",
"inchikey": "XRAMJHXWXCMGJM-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1ccc(O)cc1"
},
"children": []
},
{
"id": "cmisc0acs01p87qdd4grzb89c",
"routeId": "cmisc0acq01p17qdd4yrd043j",
"moleculeId": "vtbdw96wh0ikjm47v17x6qg0",
"parentId": "cmisc0acr01p67qddycffe0nu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vtbdw96wh0ikjm47v17x6qg0",
"inchikey": "UYYUWKWFAWLWCV-UHFFFAOYSA-N",
"smiles": "Cc1cc(OC2CCCCO2)cc(C)c1-c1cccc(CO)c1"
},
"children": []
}
]
}
]
}
]
}
]
}
}