Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(Sc2ccc(C)cc2Nc2ccnc3nc(C)ccc23)c1
InChiKey
KEUJSWXVFHJYSU-UHFFFAOYSA-N
Route Content Hash
62db9f507e43b7d86e387ff35ca038956b053dd045fa22fd33e854d5cdff2663
Route Signature
b3dffef48f28940ce0062940bec361e29023e9cf2818fa36c7a80e54a195d519
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": "cmisc07pz00oj5idd8kcq8dxf",
"signature": "b3dffef48f28940ce0062940bec361e29023e9cf2818fa36c7a80e54a195d519",
"contentHash": "62db9f507e43b7d86e387ff35ca038956b053dd045fa22fd33e854d5cdff2663",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07pz00oi5iddl4jm647y",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04617",
"moleculeId": "r9c20xhgrww39wtzkwj4io50",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "r9c20xhgrww39wtzkwj4io50",
"inchikey": "KEUJSWXVFHJYSU-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Sc2ccc(C)cc2Nc2ccnc3nc(C)ccc23)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07q000ok5iddncxfdq8m",
"routeId": "cmisc07pz00oj5idd8kcq8dxf",
"moleculeId": "r9c20xhgrww39wtzkwj4io50",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100256139A1;0455;952540\",\"rsmi\":\"Cl[c:9]1[cH:10][cH:11][n:12][c:13]2[n:14][c:15]([CH3:16])[cH:17][cH:18][c:19]12.[CH3:1][c:2]1[cH:3][c:4]([S:5][c:6]2[c:7]([NH2:8])[cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[cH:25][cH:26][cH:27]1>>[CH3:1][c:2]1[cH:3][c:4]([S:5][c:6]2[c:7]([NH:8][c:9]3[cH:10][cH:11][n:12][c:13]4[n:14][c:15]([CH3:16])[cH:17][cH:18][c:19]34)[cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[cH:25][cH:26][cH:27]1\"}",
"molecule": {
"id": "r9c20xhgrww39wtzkwj4io50",
"inchikey": "KEUJSWXVFHJYSU-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Sc2ccc(C)cc2Nc2ccnc3nc(C)ccc23)c1"
},
"children": [
{
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"moleculeId": "wlj3l8ssv01vljghwzjdsrpw",
"parentId": "cmisc07q000ok5iddncxfdq8m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100256139A1;0336;952465\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:9].O[c:8]1[cH:7][cH:6][n:5][c:4]2[n:3][c:2]([CH3:1])[cH:12][cH:11][c:10]21>>[CH3:1][c:2]1[n:3][c:4]2[n:5][cH:6][cH:7][c:8]([Cl:9])[c:10]2[cH:11][cH:12]1\"}",
"molecule": {
"id": "wlj3l8ssv01vljghwzjdsrpw",
"inchikey": "GLDRQEIMGVCUET-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(Cl)ccnc2n1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "JVJJTRYGAHJGAZ-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(O)ccnc2n1"
},
"children": []
},
{
"id": "cmisc07q000oo5iddvz4fi0qs",
"routeId": "cmisc07pz00oj5idd8kcq8dxf",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc07q000ol5iddd7oeexm6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc07q000om5iddbk6lsph7",
"routeId": "cmisc07pz00oj5idd8kcq8dxf",
"moleculeId": "uob8qja99kte09l79g02hn0u",
"parentId": "cmisc07q000ok5iddncxfdq8m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100256139A1;0454;952539\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[c:6]([S:5][c:4]2[cH:3][c:2]([CH3:1])[cH:16][cH:15][cH:14]2)[cH:13][cH:12][c:10]([CH3:11])[cH:9]1>Cl[Sn]Cl>[CH3:1][c:2]1[cH:3][c:4]([S:5][c:6]2[c:7]([NH2:8])[cH:9][c:10]([CH3:11])[cH:12][cH:13]2)[cH:14][cH:15][cH:16]1\"}",
"molecule": {
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"inchikey": "YTCJOSQKOAGXPP-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Sc2ccc(C)cc2N)c1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100256139A1;0453;952538\",\"rsmi\":\"O=S(=O)(O[c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([CH3:13])[cH:14][cH:15]1)C(F)(F)F.[CH3:1][c:2]1[cH:3][c:4]([SH:5])[cH:16][cH:17][cH:18]1>>[CH3:1][c:2]1[cH:3][c:4]([S:5][c:6]2[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([CH3:13])[cH:14][cH:15]2)[cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "qeocrin7tsp2vqr8f2ogx7x1",
"inchikey": "UTERDTJBNQUDBQ-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Sc2ccc(C)cc2[N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc07q100oq5iddc6760nly",
"routeId": "cmisc07pz00oj5idd8kcq8dxf",
"moleculeId": "vvu8unp28h90wq6uxwrph8vm",
"parentId": "cmisc07q000op5iddpt2i8qq5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vvu8unp28h90wq6uxwrph8vm",
"inchikey": "PJUPDNUBFUXJEN-UHFFFAOYSA-N",
"smiles": "Cc1ccc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1"
},
"children": []
},
{
"id": "cmisc07q100or5iddatwrpr6t",
"routeId": "cmisc07pz00oj5idd8kcq8dxf",
"moleculeId": "v94tfm8zlkkjdhkosovbmffr",
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"molecule": {
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"inchikey": "WRXOZRLZDJAYDR-UHFFFAOYSA-N",
"smiles": "Cc1cccc(S)c1"
},
"children": []
}
]
}
]
}
]
}
}