Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)CNCc1ccccc1
InChiKey
AWYQYXFFQDATDI-BGERDNNASA-N
Route Content Hash
559a2ec1d6c215547d700d1cc6abd924398e05cf87e908026afeb0cd03a29677
Route Signature
fa1d5d70e37fd0c6955dc15020bc1c5879241a3da94fed33f8bd4512f2d3a0a0
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a1c00k77qddmho1bio0",
"signature": "fa1d5d70e37fd0c6955dc15020bc1c5879241a3da94fed33f8bd4512f2d3a0a0",
"contentHash": "559a2ec1d6c215547d700d1cc6abd924398e05cf87e908026afeb0cd03a29677",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a1c00k67qdd2x42q8ve",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04150",
"moleculeId": "sw3ytoqcjjh6wvomn1yf2pmf",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sw3ytoqcjjh6wvomn1yf2pmf",
"inchikey": "AWYQYXFFQDATDI-BGERDNNASA-N",
"smiles": "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)CNCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a1e00k87qdd2wr3pt82",
"routeId": "cmisc0a1c00k77qddmho1bio0",
"moleculeId": "sw3ytoqcjjh6wvomn1yf2pmf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04841067;;194658\",\"rsmi\":\"[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[CH:17]1[O:18][CH2:19]1.[NH2:20][CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1>CCOCC>[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[CH:17]([OH:18])[CH2:19][NH:20][CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1\"}",
"molecule": {
"id": "sw3ytoqcjjh6wvomn1yf2pmf",
"inchikey": "AWYQYXFFQDATDI-BGERDNNASA-N",
"smiles": "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)CNCc1ccccc1"
},
"children": [
{
"id": "cmisc0a1e00k97qddysqrdzhs",
"routeId": "cmisc0a1c00k77qddmho1bio0",
"moleculeId": "m1f6xadfitmfy2chieajy5g9",
"parentId": "cmisc0a1e00k87qdd2wr3pt82",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04841067;;194645\",\"rsmi\":\"O=C(O[OH:19])c1cccc(Cl)c1.[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[CH:17]=[CH2:18]>ClC(Cl)Cl.ClCCl>[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[CH:17]1[CH2:18][O:19]1\"}",
"molecule": {
"id": "m1f6xadfitmfy2chieajy5g9",
"inchikey": "BSMQSOVSXSDDBL-LSLKUGRBSA-N",
"smiles": "CC(C)C[C@H](NC(=O)OCc1ccccc1)C1CO1"
},
"children": [
{
"id": "cmisc0a1e00kb7qdd4a3xzpo1",
"routeId": "cmisc0a1c00k77qddmho1bio0",
"moleculeId": "r1mv8fwn0zhnrtaqpqcb3e44",
"parentId": "cmisc0a1e00k97qddysqrdzhs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04841067;;194644\",\"rsmi\":\"O=[CH:2][C@H:3]([CH2:4][CH:5]([CH3:6])[CH3:7])[NH:8][C:9](=[O:10])[O:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.c1ccc([P+](c2ccccc2)(c2ccccc2)[CH3:1])cc1>C1CCOC1.CCCCCC.Br.Cl.[Li]CCCC.N>[CH2:1]=[CH:2][C@H:3]([CH2:4][CH:5]([CH3:6])[CH3:7])[NH:8][C:9](=[O:10])[O:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "r1mv8fwn0zhnrtaqpqcb3e44",
"inchikey": "KUWUTSWHSIKRBS-CQSZACIVSA-N",
"smiles": "C=C[C@H](CC(C)C)NC(=O)OCc1ccccc1"
},
"children": [
{
"id": "cmisc0a1e00kd7qddhfd2mrcs",
"routeId": "cmisc0a1c00k77qddmho1bio0",
"moleculeId": "yfee06xxd7s9se36u30ngd73",
"parentId": "cmisc0a1e00kb7qdd4a3xzpo1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yfee06xxd7s9se36u30ngd73",
"inchikey": "SEWLQRPKYMZHDM-ZDUSSCGKSA-N",
"smiles": "CC(C)C[C@@H](C=O)NC(=O)OCc1ccccc1"
},
"children": []
},
{
"id": "cmisc0a1f00ke7qddyd0hx2td",
"routeId": "cmisc0a1c00k77qddmho1bio0",
"moleculeId": "jy7qmnms9otvcv9hxs65bdrn",
"parentId": "cmisc0a1e00kb7qdd4a3xzpo1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jy7qmnms9otvcv9hxs65bdrn",
"inchikey": "AZFQCTBZOPUVOW-UHFFFAOYSA-N",
"smiles": "C[P+](c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc0a1e00kc7qddurdvnw7g",
"routeId": "cmisc0a1c00k77qddmho1bio0",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisc0a1e00k97qddysqrdzhs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"children": []
}
]
},
{
"id": "cmisc0a1e00ka7qddr0rh1q3e",
"routeId": "cmisc0a1c00k77qddmho1bio0",
"moleculeId": "tmnf7i18gxsxssjvvebn0q43",
"parentId": "cmisc0a1e00k87qdd2wr3pt82",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tmnf7i18gxsxssjvvebn0q43",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"children": []
}
]
}
}