Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOCC(C)(C)c1ccc(N)cc1O
InChiKey
SHPHNUIANIATEF-UHFFFAOYSA-N
Route Content Hash
4212623d98417222adeb1960bb99010ecdd7421571e949126438052b4114501e
Route Signature
fa6ef762477e22a9a1228d2ff2c94b51cc048bf0f7c7411ed1901dba41e4ed2d
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": "cmisc0aq0034a7qddhxdyxwmx",
"signature": "fa6ef762477e22a9a1228d2ff2c94b51cc048bf0f7c7411ed1901dba41e4ed2d",
"contentHash": "4212623d98417222adeb1960bb99010ecdd7421571e949126438052b4114501e",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0apz03497qdd7zhm89f9",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00481",
"moleculeId": "y09xxp4gdd1peacuhgpr6s6u",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "y09xxp4gdd1peacuhgpr6s6u",
"inchikey": "SHPHNUIANIATEF-UHFFFAOYSA-N",
"smiles": "COCCOCC(C)(C)c1ccc(N)cc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aq1034b7qdduugf01mn",
"routeId": "cmisc0aq0034a7qddhxdyxwmx",
"moleculeId": "y09xxp4gdd1peacuhgpr6s6u",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140121208A1;0562;1519971\",\"rsmi\":\"CC(=O)[NH:15][c:14]1[cH:13][c:11]([OH:12])[c:10]([C:7]([CH2:6][O:5][CH2:4][CH2:3][O:2][CH3:1])([CH3:8])[CH3:9])[cH:17][cH:16]1>Cl.O=C(O)O.[Na+].[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][C:7]([CH3:8])([CH3:9])[c:10]1[c:11]([OH:12])[cH:13][c:14]([NH2:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "y09xxp4gdd1peacuhgpr6s6u",
"inchikey": "SHPHNUIANIATEF-UHFFFAOYSA-N",
"smiles": "COCCOCC(C)(C)c1ccc(N)cc1O"
},
"children": [
{
"id": "cmisc0aq1034c7qddir2h8fz5",
"routeId": "cmisc0aq0034a7qddhxdyxwmx",
"moleculeId": "cvjxu3j6l5jddosjq5msqu0q",
"parentId": "cmisc0aq1034b7qdduugf01mn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140121208A1;0561;1519970\",\"rsmi\":\"N[c:11]1[c:10]([C:7]([CH2:6][O:5][CH2:4][CH2:3][O:2][CH3:1])([CH3:8])[CH3:9])[cH:20][cH:19][c:14]([NH:15][C:16]([CH3:17])=[O:18])[cH:13]1.ON=[O:12]>O=S(=O)(O)O.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][C:7]([CH3:8])([CH3:9])[c:10]1[c:11]([OH:12])[cH:13][c:14]([NH:15][C:16]([CH3:17])=[O:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "cvjxu3j6l5jddosjq5msqu0q",
"inchikey": "UZAFWIUCYUCYLC-UHFFFAOYSA-N",
"smiles": "COCCOCC(C)(C)c1ccc(NC(C)=O)cc1O"
},
"children": [
{
"id": "cmisc0aq1034d7qddesxgvk49",
"routeId": "cmisc0aq0034a7qddhxdyxwmx",
"moleculeId": "k211cxmp4jdnhl7dtjpmgi7d",
"parentId": "cmisc0aq1034c7qddir2h8fz5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140121208A1;0560;1519969\",\"rsmi\":\"O=[N+:12]([O-])[c:11]1[c:10]([C:7]([CH2:6][O:5][CH2:4][CH2:3][O:2][CH3:1])([CH3:8])[CH3:9])[cH:20][cH:19][c:14]([NH:15][C:16]([CH3:17])=[O:18])[cH:13]1>CO.[Ni]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][C:7]([CH3:8])([CH3:9])[c:10]1[c:11]([NH2:12])[cH:13][c:14]([NH:15][C:16]([CH3:17])=[O:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "k211cxmp4jdnhl7dtjpmgi7d",
"inchikey": "WTGHJMVUIFYGIU-UHFFFAOYSA-N",
"smiles": "COCCOCC(C)(C)c1ccc(NC(C)=O)cc1N"
},
"children": [
{
"id": "cmisc0aq1034f7qddf6u6ze61",
"routeId": "cmisc0aq0034a7qddhxdyxwmx",
"moleculeId": "fxo43z5u66vanzohpimquiz2",
"parentId": "cmisc0aq1034d7qddesxgvk49",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140121208A1;0559;1519968\",\"rsmi\":\"Cl[C:18]([CH3:19])=[O:20].[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][C:7]([CH3:8])([CH3:9])[c:10]1[c:11]([N+:12](=[O:13])[O-:14])[cH:15][c:16]([NH2:17])[cH:21][cH:22]1>ClCCl.O.O=C(O)O.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][C:7]([CH3:8])([CH3:9])[c:10]1[c:11]([N+:12](=[O:13])[O-:14])[cH:15][c:16]([NH:17][C:18]([CH3:19])=[O:20])[cH:21][cH:22]1\"}",
"molecule": {
"id": "fxo43z5u66vanzohpimquiz2",
"inchikey": "IYAKGFXKXACMQC-UHFFFAOYSA-N",
"smiles": "COCCOCC(C)(C)c1ccc(NC(C)=O)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0aq1034g7qdddu6iw8dv",
"routeId": "cmisc0aq0034a7qddhxdyxwmx",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc0aq1034f7qddf6u6ze61",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc0aq1034h7qddiqmjojaw",
"routeId": "cmisc0aq0034a7qddhxdyxwmx",
"moleculeId": "lidw3u6jd4r0cyo4ynfvdo7a",
"parentId": "cmisc0aq1034f7qddf6u6ze61",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140121208A1;0558;1519967\",\"rsmi\":\"O=[N+:12]([OH:13])[O-:14].[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][C:7]([CH3:8])([CH3:9])[c:10]1[cH:11][cH:15][c:16]([NH2:17])[cH:18][cH:19]1>O=S(=O)(O)O.[K+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][C:7]([CH3:8])([CH3:9])[c:10]1[c:11]([N+:12](=[O:13])[O-:14])[cH:15][c:16]([NH2:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "lidw3u6jd4r0cyo4ynfvdo7a",
"inchikey": "LAUXSWDHTBBXMZ-UHFFFAOYSA-N",
"smiles": "COCCOCC(C)(C)c1ccc(N)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0aq2034i7qddn2fjegg3",
"routeId": "cmisc0aq0034a7qddhxdyxwmx",
"moleculeId": "fkmejxftypt27jzcgtm7z8bl",
"parentId": "cmisc0aq1034h7qddiqmjojaw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140121208A1;0557;1519966\",\"rsmi\":\"O=[N+:14]([O-])[c:13]1[cH:12][cH:11][c:10]([C:7]([CH2:6][O:5][CH2:4][CH2:3][O:2][CH3:1])([CH3:8])[CH3:9])[cH:16][cH:15]1>CO.[Ni]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][C:7]([CH3:8])([CH3:9])[c:10]1[cH:11][cH:12][c:13]([NH2:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "fkmejxftypt27jzcgtm7z8bl",
"inchikey": "GTCDTIAHTJHQEA-UHFFFAOYSA-N",
"smiles": "COCCOCC(C)(C)c1ccc(N)cc1"
},
"children": [
{
"id": "cmisc0aq2034k7qddyauxi8sl",
"routeId": "cmisc0aq0034a7qddhxdyxwmx",
"moleculeId": "z6x1epdayl2g59ukqimbze2c",
"parentId": "cmisc0aq2034i7qddn2fjegg3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z6x1epdayl2g59ukqimbze2c",
"inchikey": "QWPSMHWZUCWTRI-UHFFFAOYSA-N",
"smiles": "COCCOCC(C)(C)c1ccc([N+](=O)[O-])cc1"
},
"children": []
}
]
},
{
"id": "cmisc0aq2034j7qddpai7l9uh",
"routeId": "cmisc0aq0034a7qddhxdyxwmx",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0aq1034h7qddiqmjojaw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0aq1034e7qdd0ht8ok8i",
"routeId": "cmisc0aq0034a7qddhxdyxwmx",
"moleculeId": "eim8uhc81su40lvbk2d1krnl",
"parentId": "cmisc0aq1034c7qddir2h8fz5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eim8uhc81su40lvbk2d1krnl",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
"children": []
}
]
}
]
}
}