Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2nc(N)sc2C1
InChiKey
HEPPXMUCHHOWFH-UHFFFAOYSA-N
Route Content Hash
47f6f6f14f4586f5702698ce6851d37be44a0106d7d087a001c4b5e9de7236c4
Route Signature
a84c07e7fb9753f8185a410fb71d5e84a0676d65a1e1ae45a49ceb39b3279de0
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": "cmisc0aai01h07qdd7fo28tcd",
"signature": "a84c07e7fb9753f8185a410fb71d5e84a0676d65a1e1ae45a49ceb39b3279de0",
"contentHash": "47f6f6f14f4586f5702698ce6851d37be44a0106d7d087a001c4b5e9de7236c4",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aai01gz7qdd0ebd20l1",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07293",
"moleculeId": "pn11nihgu9fkete61ocw8fub",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pn11nihgu9fkete61ocw8fub",
"inchikey": "HEPPXMUCHHOWFH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2nc(N)sc2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aaj01h17qdd34yxmh13",
"routeId": "cmisc0aai01h07qdd7fo28tcd",
"moleculeId": "pn11nihgu9fkete61ocw8fub",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050165034A1;0155;269806\",\"rsmi\":\"O[C:21]([CH2:20][n:19]1[c:2]([CH3:1])[cH:3][cH:4][c:5]([NH:6][S:7](=[O:8])(=[O:9])[CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:17]1=[O:18])=[O:22].[NH2:23][CH2:24][CH:25]1[CH2:26][CH2:27][c:28]2[c:29]([s:31][c:32]([NH2:33])[n:34]2)[CH2:30]1>Br.Br>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][S:7](=[O:8])(=[O:9])[CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:17](=[O:18])[n:19]1[CH2:20][C:21](=[O:22])[NH:23][CH2:24][CH:25]1[CH2:26][CH2:27][c:28]2[c:29]([s:31][c:32]([NH2:33])[n:34]2)[CH2:30]1\"}",
"molecule": {
"id": "pn11nihgu9fkete61ocw8fub",
"inchikey": "HEPPXMUCHHOWFH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2nc(N)sc2C1"
},
"children": [
{
"id": "cmisc0aaj01h27qddvikp4thp",
"routeId": "cmisc0aai01h07qdd7fo28tcd",
"moleculeId": "rgzuoze84tzh9bss91qqk4np",
"parentId": "cmisc0aaj01h17qdd34yxmh13",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050165034A1;0127;269800\",\"rsmi\":\"CC(C)(C)[O:23][C:21]([CH2:20][n:19]1[c:2]([CH3:1])[cH:3][cH:4][c:5]([NH:6][S:7](=[O:8])(=[O:9])[CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:17]1=[O:18])=[O:22]>CCOC(C)=O.Cl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][S:7](=[O:8])(=[O:9])[CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:17](=[O:18])[n:19]1[CH2:20][C:21](=[O:22])[OH:23]\"}",
"molecule": {
"id": "rgzuoze84tzh9bss91qqk4np",
"inchikey": "LCCTWIWZVNZDJR-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)O"
},
"children": [
{
"id": "cmisc0aaj01h47qdd5f87y413",
"routeId": "cmisc0aai01h07qdd7fo28tcd",
"moleculeId": "pd5wlts9yyovoeoz62cvvl0f",
"parentId": "cmisc0aaj01h27qddvikp4thp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050165034A1;0123;269799\",\"rsmi\":\"Cl[S:7](=[O:8])(=[O:9])[CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[c:17](=[O:18])[n:19]1[CH2:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27]>CCOC(C)=O.c1ccncc1>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][S:7](=[O:8])(=[O:9])[CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:17](=[O:18])[n:19]1[CH2:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27]\"}",
"molecule": {
"id": "pd5wlts9yyovoeoz62cvvl0f",
"inchikey": "WFKAYBILVBRHDR-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)OC(C)(C)C"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050165034A1;0119;269798\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:6][c:5]1[cH:4][cH:3][c:2]([CH3:1])[n:9]([CH2:10][C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[c:7]1=[O:8]>CCO.O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[c:7](=[O:8])[n:9]1[CH2:10][C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17]\"}",
"molecule": {
"id": "t4chekbdbzyo6ze32lk66a5u",
"inchikey": "YJJWLKMRFAHKNV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)c(=O)n1CC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc0aaj01h77qddvf3c3cur",
"routeId": "cmisc0aai01h07qdd7fo28tcd",
"moleculeId": "ww62yivt1pr07g4e3kafmsgb",
"parentId": "cmisc0aaj01h57qddroa9ne05",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ww62yivt1pr07g4e3kafmsgb",
"inchikey": "XOJWSQIWRSNNIU-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)OC(C)(C)C"
},
"children": []
}
]
},
{
"id": "cmisc0aaj01h67qdd94w9tgeq",
"routeId": "cmisc0aai01h07qdd7fo28tcd",
"moleculeId": "o2hxfb4e47ly3jwyn8l7yjhh",
"parentId": "cmisc0aaj01h47qdd5f87y413",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "OAHKWDDSKCRNFE-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)Cc1ccccc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0aaj01h37qddb6t2obsk",
"routeId": "cmisc0aai01h07qdd7fo28tcd",
"moleculeId": "df7d3rqobo44cx4vinr5n8ly",
"parentId": "cmisc0aaj01h17qdd34yxmh13",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "df7d3rqobo44cx4vinr5n8ly",
"inchikey": "PCIRPJMDRDNRNE-UHFFFAOYSA-N",
"smiles": "NCC1CCc2nc(N)sc2C1"
},
"children": []
}
]
}
}