Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(-n2ccc(C(=O)Nc3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1
InChiKey
HWDDQBSJOXCGEJ-UHFFFAOYSA-N
Route Content Hash
94dd63a0cf28a2ba90484e8b9b3470a1877dfc75683fca9782f69f8c29c388e1
Route Signature
cac50ea50cb176b5900f0cadb95e63d6d0ff35436c438c0cdeba3ee03493a239
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": "cmisbzwum00nizfdddtyskvoh",
"signature": "cac50ea50cb176b5900f0cadb95e63d6d0ff35436c438c0cdeba3ee03493a239",
"contentHash": "94dd63a0cf28a2ba90484e8b9b3470a1877dfc75683fca9782f69f8c29c388e1",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwum00nhzfddo66gnbow",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-03643",
"moleculeId": "n8fu6tw121nuqwkmioda135o",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "n8fu6tw121nuqwkmioda135o",
"inchikey": "HWDDQBSJOXCGEJ-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2ccc(C(=O)Nc3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwum00njzfddns55petg",
"routeId": "cmisbzwum00nizfdddtyskvoh",
"moleculeId": "n8fu6tw121nuqwkmioda135o",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090156615A1;0375;723446\",\"rsmi\":\"Br[c:15]1[s:14][c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:2]([CH3:1])[n:32]1.[n:16]1[cH:17][cH:18][c:19]([C:20](=[O:21])[NH:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[cH:29][c:30]1[OH:31]>>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14][c:15](-[n:16]2[cH:17][cH:18][c:19]([C:20](=[O:21])[NH:22][c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[cH:29][c:30]2=[O:31])[n:32]1\"}",
"molecule": {
"id": "n8fu6tw121nuqwkmioda135o",
"inchikey": "HWDDQBSJOXCGEJ-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2ccc(C(=O)Nc3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1"
},
"children": [
{
"id": "cmisbzwum00nkzfddrw4pu91t",
"routeId": "cmisbzwum00nizfdddtyskvoh",
"moleculeId": "t61xqlxoyv6onpb70mqflz3e",
"parentId": "cmisbzwum00njzfddns55petg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090156615A1;0264;723386\",\"rsmi\":\"O[C:4]([c:3]1[c:2]([CH3:1])[n:17][c:15]([Br:16])[s:14]1)=[O:5].[NH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>C1CCOC1.CCN(C(C)C)C(C)C.CCN=C=N.Cl.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14][c:15]([Br:16])[n:17]1\"}",
"molecule": {
"id": "t61xqlxoyv6onpb70mqflz3e",
"inchikey": "IQTQSDXJUJUFNT-UHFFFAOYSA-N",
"smiles": "Cc1nc(Br)sc1C(=O)NCc1ccccc1"
},
"children": [
{
"id": "cmisbzwun00nmzfddgk6ztgb8",
"routeId": "cmisbzwum00nizfdddtyskvoh",
"moleculeId": "py1gf9wtgjc9k8kbenmioqkz",
"parentId": "cmisbzwum00nkzfddrw4pu91t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "py1gf9wtgjc9k8kbenmioqkz",
"inchikey": "HMSQZHBSTZZNGI-UHFFFAOYSA-N",
"smiles": "Cc1nc(Br)sc1C(=O)O"
},
"children": []
},
{
"id": "cmisbzwun00nnzfddvqim5sfr",
"routeId": "cmisbzwum00nizfdddtyskvoh",
"moleculeId": "tmnf7i18gxsxssjvvebn0q43",
"parentId": "cmisbzwum00nkzfddrw4pu91t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tmnf7i18gxsxssjvvebn0q43",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisbzwun00nlzfddti1yubov",
"routeId": "cmisbzwum00nizfdddtyskvoh",
"moleculeId": "gd1g9lyh2pc2872mx7ul377m",
"parentId": "cmisbzwum00njzfddns55petg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090156615A1;0275;723396\",\"rsmi\":\"C[O:13][c:12]1[cH:11][c:10]([C:2](=[O:1])[NH:3][c:4]2[cH:5][cH:6][cH:7][cH:8][cH:9]2)[cH:16][cH:15][n:14]1>CO.C[Si](C)(C)I.ClC(Cl)Cl>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[c:10]1[cH:11][c:12]([OH:13])[n:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "gd1g9lyh2pc2872mx7ul377m",
"inchikey": "NHVWUYYQJWZSRJ-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccccc1)c1ccnc(O)c1"
},
"children": [
{
"id": "cmisbzwun00nozfddm98jvjhw",
"routeId": "cmisbzwum00nizfdddtyskvoh",
"moleculeId": "pfzmdexg5x4n592y3auju0oi",
"parentId": "cmisbzwun00nlzfddti1yubov",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090156615A1;0274;723395\",\"rsmi\":\"O[C:8]([c:7]1[cH:6][cH:5][n:4][c:3]([O:2][CH3:1])[cH:17]1)=[O:9].[NH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1>C1CCOC1.CC(C)COC(=O)Cl.CN1CCOCC1>[CH3:1][O:2][c:3]1[n:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17]1\"}",
"molecule": {
"id": "pfzmdexg5x4n592y3auju0oi",
"inchikey": "ZYBUZXODDPRLDK-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)Nc2ccccc2)ccn1"
},
"children": [
{
"id": "cmisbzwun00npzfdd83hdczp3",
"routeId": "cmisbzwum00nizfdddtyskvoh",
"moleculeId": "th2yv7scet3oe1po3ef23or1",
"parentId": "cmisbzwun00nozfddm98jvjhw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "DPNDWFVORIGXQO-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)O)ccn1"
},
"children": []
},
{
"id": "cmisbzwun00nqzfddwtipmr83",
"routeId": "cmisbzwum00nizfdddtyskvoh",
"moleculeId": "zh1bm7hn74vn13855grxmwmq",
"parentId": "cmisbzwun00nozfddm98jvjhw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zh1bm7hn74vn13855grxmwmq",
"inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}