Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cn2cccc(-c3ccc(Oc4nc5ccccc5[nH]4)cc3)c2n1
InChiKey
IFMMVPPFLNCHNA-UHFFFAOYSA-N
Route Content Hash
c954933fe2e2533b265d0420488f121022cd477e7867a5dc0f3d540cb31563b2
Route Signature
0eefe027a65f095ac639ca92db12fccbd46515845418be688080a11231d4a3b8
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwtb00igzfddway190tr",
"signature": "0eefe027a65f095ac639ca92db12fccbd46515845418be688080a11231d4a3b8",
"contentHash": "c954933fe2e2533b265d0420488f121022cd477e7867a5dc0f3d540cb31563b2",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwtb00ifzfddnfwbl8wn",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-03630",
"moleculeId": "x5kw8gnqpieglx0asfpt2fdg",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "x5kw8gnqpieglx0asfpt2fdg",
"inchikey": "IFMMVPPFLNCHNA-UHFFFAOYSA-N",
"smiles": "Cc1cn2cccc(-c3ccc(Oc4nc5ccccc5[nH]4)cc3)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwtc00ihzfddmv9pg94t",
"routeId": "cmisbzwtb00igzfddway190tr",
"moleculeId": "x5kw8gnqpieglx0asfpt2fdg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09029388B2;0476;1614606\",\"rsmi\":\"C[Si](C)(C)CCOC[n:22]1[c:14]([O:13][c:12]2[cH:11][cH:10][c:9](-[c:8]3[cH:7][cH:6][cH:5][n:4]4[cH:3][c:2]([CH3:1])[n:26][c:25]43)[cH:24][cH:23]2)[n:15][c:16]2[c:17]1[cH:18][cH:19][cH:20][cH:21]2>CCOC(C)=O.Cl>[CH3:1][c:2]1[cH:3][n:4]2[cH:5][cH:6][cH:7][c:8](-[c:9]3[cH:10][cH:11][c:12]([O:13][c:14]4[n:15][c:16]5[c:17]([cH:18][cH:19][cH:20][cH:21]5)[nH:22]4)[cH:23][cH:24]3)[c:25]2[n:26]1\"}",
"molecule": {
"id": "x5kw8gnqpieglx0asfpt2fdg",
"inchikey": "IFMMVPPFLNCHNA-UHFFFAOYSA-N",
"smiles": "Cc1cn2cccc(-c3ccc(Oc4nc5ccccc5[nH]4)cc3)c2n1"
},
"children": [
{
"id": "cmisbzwtc00iizfddqk3r09h7",
"routeId": "cmisbzwtb00igzfddway190tr",
"moleculeId": "wfsahhph527xh2x2v0rhggl5",
"parentId": "cmisbzwtc00ihzfddmv9pg94t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09029388B2;0473;1614605\",\"rsmi\":\"Cl[c:14]1[n:15][c:16]2[c:17]([cH:18][cH:19][cH:20][cH:21]2)[n:22]1[CH2:23][O:24][CH2:25][CH2:26][Si:27]([CH3:28])([CH3:29])[CH3:30].[CH3:1][c:2]1[cH:3][n:4]2[cH:5][cH:6][cH:7][c:8](-[c:9]3[cH:10][cH:11][c:12]([OH:13])[cH:31][cH:32]3)[c:33]2[n:34]1>CN(C)C=O.O.[HH].[Na+]>[CH3:1][c:2]1[cH:3][n:4]2[cH:5][cH:6][cH:7][c:8](-[c:9]3[cH:10][cH:11][c:12]([O:13][c:14]4[n:15][c:16]5[c:17]([cH:18][cH:19][cH:20][cH:21]5)[n:22]4[CH2:23][O:24][CH2:25][CH2:26][Si:27]([CH3:28])([CH3:29])[CH3:30])[cH:31][cH:32]3)[c:33]2[n:34]1\"}",
"molecule": {
"id": "wfsahhph527xh2x2v0rhggl5",
"inchikey": "HNJTYUVFHWQHDX-UHFFFAOYSA-N",
"smiles": "Cc1cn2cccc(-c3ccc(Oc4nc5ccccc5n4COCC[Si](C)(C)C)cc3)c2n1"
},
"children": [
{
"id": "cmisbzwtc00ijzfdd7x47hfou",
"routeId": "cmisbzwtb00igzfddway190tr",
"moleculeId": "ohngfju711hz375f2sxu3q20",
"parentId": "cmisbzwtc00iizfddqk3r09h7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09029388B2;0468;1614603\",\"rsmi\":\"Cl[CH2:8][O:7][CH2:6][CH2:5][Si:2]([CH3:1])([CH3:3])[CH3:4].[nH:9]1[c:10]([Cl:11])[n:12][c:13]2[c:14]1[cH:15][cH:16][cH:17][cH:18]2>CN(C)C=O.O.[HH].[Na+]>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[c:10]([Cl:11])[n:12][c:13]2[c:14]1[cH:15][cH:16][cH:17][cH:18]2\"}",
"molecule": {
"id": "ohngfju711hz375f2sxu3q20",
"inchikey": "MTBFHRDRUBNDLV-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1c(Cl)nc2ccccc21"
},
"children": [
{
"id": "cmisbzwtc00ilzfddef2jzh4t",
"routeId": "cmisbzwtb00igzfddway190tr",
"moleculeId": "k2f21ng76sl1n7wgze2cepa2",
"parentId": "cmisbzwtc00ijzfdd7x47hfou",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k2f21ng76sl1n7wgze2cepa2",
"inchikey": "BPXKZEMBEZGUAH-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCCl"
},
"children": []
},
{
"id": "cmisbzwtc00imzfddgcghr159",
"routeId": "cmisbzwtb00igzfddway190tr",
"moleculeId": "onhrlevsgb346mnkot0q0j0v",
"parentId": "cmisbzwtc00ijzfdd7x47hfou",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "onhrlevsgb346mnkot0q0j0v",
"inchikey": "AYPSHJCKSDNETA-UHFFFAOYSA-N",
"smiles": "Clc1nc2ccccc2[nH]1"
},
"children": []
}
]
},
{
"id": "cmisbzwtc00ikzfdd0cq77uao",
"routeId": "cmisbzwtb00igzfddway190tr",
"moleculeId": "us68tooskjv07zq0jq4mwhi0",
"parentId": "cmisbzwtc00iizfddqk3r09h7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09029388B2;0470;1614604\",\"rsmi\":\"Br[c:8]1[cH:7][cH:6][cH:5][n:4]2[cH:3][c:2]([CH3:1])[n:17][c:16]21.OB(O)[c:9]1[cH:10][cH:11][c:12]([OH:13])[cH:14][cH:15]1>COCCOC.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][n:4]2[cH:5][cH:6][cH:7][c:8](-[c:9]3[cH:10][cH:11][c:12]([OH:13])[cH:14][cH:15]3)[c:16]2[n:17]1\"}",
"molecule": {
"id": "us68tooskjv07zq0jq4mwhi0",
"inchikey": "JZIZMGZQWNIEKI-UHFFFAOYSA-N",
"smiles": "Cc1cn2cccc(-c3ccc(O)cc3)c2n1"
},
"children": [
{
"id": "cmisbzwtc00inzfddvj68xnc0",
"routeId": "cmisbzwtb00igzfddway190tr",
"moleculeId": "cusauo4k4wyl5uhr6v1olqyi",
"parentId": "cmisbzwtc00ikzfdd0cq77uao",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cusauo4k4wyl5uhr6v1olqyi",
"inchikey": "JJTBVBQXNUXOMN-UHFFFAOYSA-N",
"smiles": "Cc1cn2cccc(Br)c2n1"
},
"children": []
},
{
"id": "cmisbzwtd00iozfddvvz61xb2",
"routeId": "cmisbzwtb00igzfddway190tr",
"moleculeId": "nb9f1yv56pehrx90hh4pqinq",
"parentId": "cmisbzwtc00ikzfdd0cq77uao",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nb9f1yv56pehrx90hh4pqinq",
"inchikey": "COIQUVGFTILYGA-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(O)cc1"
},
"children": []
}
]
}
]
}
]
}
}