Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(COc2nn(Cc3ccccc3)cc2C=O)cc1OCc1nc(-c2ccco2)oc1C
InChiKey
FDMNNIWMDCOLMJ-UHFFFAOYSA-N
Route Content Hash
fb43eb2acbe9b38c8a086bfb2c616e811ed8ce920a50f6a50447fc930aa05d76
Route Signature
2359e310e33a9e1d5378525dbe8a6846dcb77ede88b04a667afc1831ee40700f
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0avv03rh7qddmdgcrq4n",
"signature": "2359e310e33a9e1d5378525dbe8a6846dcb77ede88b04a667afc1831ee40700f",
"contentHash": "fb43eb2acbe9b38c8a086bfb2c616e811ed8ce920a50f6a50447fc930aa05d76",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0avv03rg7qddfcyme4ls",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00211",
"moleculeId": "b76zo3on8hireegqb5bij89g",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "b76zo3on8hireegqb5bij89g",
"inchikey": "FDMNNIWMDCOLMJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(COc2nn(Cc3ccccc3)cc2C=O)cc1OCc1nc(-c2ccco2)oc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0avv03ri7qddm20r44rf",
"routeId": "cmisc0avv03rh7qddmdgcrq4n",
"moleculeId": "b76zo3on8hireegqb5bij89g",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060135578A1;1021;361918\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[c:8]([CH3:9])[o:10][c:11](-[c:12]3[cH:13][cH:14][cH:15][o:16]3)[n:17]2)[cH:18][c:19]([CH2:20][O:21][c:22]2[n:23][n:24]([CH2:25][c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[cH:32][c:33]2[CH2:34][OH:35])[cH:36][cH:37]1>C1CCOC1.[Mn+4].[O-2].[O-2]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[c:8]([CH3:9])[o:10][c:11](-[c:12]3[cH:13][cH:14][cH:15][o:16]3)[n:17]2)[cH:18][c:19]([CH2:20][O:21][c:22]2[n:23][n:24]([CH2:25][c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[cH:32][c:33]2[CH:34]=[O:35])[cH:36][cH:37]1\"}",
"molecule": {
"id": "b76zo3on8hireegqb5bij89g",
"inchikey": "FDMNNIWMDCOLMJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(COc2nn(Cc3ccccc3)cc2C=O)cc1OCc1nc(-c2ccco2)oc1C"
},
"children": [
{
"id": "cmisc0avw03rj7qddwlk6hxsa",
"routeId": "cmisc0avv03rh7qddmdgcrq4n",
"moleculeId": "aq6tei76klv855cmho7tc8gz",
"parentId": "cmisc0avv03ri7qddm20r44rf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060135578A1;1020;361917\",\"rsmi\":\"CCO[C:34]([c:33]1[c:22]([O:21][CH2:20][c:19]2[cH:18][c:4]([O:5][CH2:6][c:7]3[c:8]([CH3:9])[o:10][c:11](-[c:12]4[cH:13][cH:14][cH:15][o:16]4)[n:17]3)[c:3]([O:2][CH3:1])[cH:37][cH:36]2)[n:23][n:24]([CH2:25][c:26]2[cH:27][cH:28][cH:29][cH:30][cH:31]2)[cH:32]1)=[O:35]>C1CCOC1.CCOC(C)=O.O.O.O.O.O.O.O.O.O.O.O=S(=O)(O)O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].[Na+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[c:8]([CH3:9])[o:10][c:11](-[c:12]3[cH:13][cH:14][cH:15][o:16]3)[n:17]2)[cH:18][c:19]([CH2:20][O:21][c:22]2[n:23][n:24]([CH2:25][c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[cH:32][c:33]2[CH2:34][OH:35])[cH:36][cH:37]1\"}",
"molecule": {
"id": "aq6tei76klv855cmho7tc8gz",
"inchikey": "URSPRKYIDQTKEP-UHFFFAOYSA-N",
"smiles": "COc1ccc(COc2nn(Cc3ccccc3)cc2CO)cc1OCc1nc(-c2ccco2)oc1C"
},
"children": [
{
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"moleculeId": "a3ioqmookrw8voajxi2klbnk",
"parentId": "cmisc0avw03rj7qddwlk6hxsa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060135578A1;1019;361916\",\"rsmi\":\"Cl[CH2:19][c:20]1[cH:21][c:22]([O:23][CH2:24][c:25]2[c:26]([CH3:27])[o:28][c:29](-[c:30]3[cH:31][cH:32][cH:33][o:34]3)[n:35]2)[c:36]([O:37][CH3:38])[cH:39][cH:40]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[n:16][c:17]1[OH:18]>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[n:16][c:17]1[O:18][CH2:19][c:20]1[cH:21][c:22]([O:23][CH2:24][c:25]2[c:26]([CH3:27])[o:28][c:29](-[c:30]3[cH:31][cH:32][cH:33][o:34]3)[n:35]2)[c:36]([O:37][CH3:38])[cH:39][cH:40]1\"}",
"molecule": {
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"inchikey": "AFTDHUQMIZBIOR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn(Cc2ccccc2)nc1OCc1ccc(OC)c(OCc2nc(-c3ccco3)oc2C)c1"
},
"children": [
{
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"routeId": "cmisc0avv03rh7qddmdgcrq4n",
"moleculeId": "dol9o7qe0g9fpu67vg2ce17w",
"parentId": "cmisc0avw03rk7qddnsgm3qn6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "ZLJLHUWHYWOFBF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn(Cc2ccccc2)nc1O"
},
"children": []
},
{
"id": "cmisc0avw03rm7qdds31o9aya",
"routeId": "cmisc0avv03rh7qddmdgcrq4n",
"moleculeId": "v5dwkfr7l3z5rh1yihqled6e",
"parentId": "cmisc0avw03rk7qddnsgm3qn6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060135578A1;0685;361683\",\"rsmi\":\"O=S(Cl)[Cl:21].O[CH2:20][c:19]1[cH:18][c:4]([O:5][CH2:6][c:7]2[c:8]([CH3:9])[o:10][c:11](-[c:12]3[cH:13][cH:14][cH:15][o:16]3)[n:17]2)[c:3]([O:2][CH3:1])[cH:23][cH:22]1>Cc1ccccc1>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[c:8]([CH3:9])[o:10][c:11](-[c:12]3[cH:13][cH:14][cH:15][o:16]3)[n:17]2)[cH:18][c:19]([CH2:20][Cl:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "v5dwkfr7l3z5rh1yihqled6e",
"inchikey": "BGZWZMCPGOZRND-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCl)cc1OCc1nc(-c2ccco2)oc1C"
},
"children": [
{
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"parentId": "cmisc0avw03rm7qdds31o9aya",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060135578A1;0684;361682\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[c:8]([CH3:9])[o:10][c:11](-[c:12]3[cH:13][cH:14][cH:15][o:16]3)[n:17]2)[cH:18][c:19]([CH:20]=[O:21])[cH:22][cH:23]1>C1CCOC1.CCO.O.B.[Na+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[c:8]([CH3:9])[o:10][c:11](-[c:12]3[cH:13][cH:14][cH:15][o:16]3)[n:17]2)[cH:18][c:19]([CH2:20][OH:21])[cH:22][cH:23]1\"}",
"molecule": {
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"inchikey": "LOKGBHJAVRTTQQ-UHFFFAOYSA-N",
"smiles": "COc1ccc(CO)cc1OCc1nc(-c2ccco2)oc1C"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20060135578A1;0683;361681\",\"rsmi\":\"Cl[CH2:6][c:7]1[c:8]([CH3:9])[o:10][c:11](-[c:12]2[cH:13][cH:14][cH:15][o:16]2)[n:17]1.[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:18][c:19]([CH:20]=[O:21])[cH:22][cH:23]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[c:8]([CH3:9])[o:10][c:11](-[c:12]3[cH:13][cH:14][cH:15][o:16]3)[n:17]2)[cH:18][c:19]([CH:20]=[O:21])[cH:22][cH:23]1\"}",
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"smiles": "COc1ccc(C=O)cc1OCc1nc(-c2ccco2)oc1C"
},
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{
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}
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]
},
{
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"molecule": {
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}
]
}
]
}
]
}
}