Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)COC(=O)N1CCN(c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CC1
InChiKey
WBSGTUPBELDSHC-UHFFFAOYSA-N
Route Content Hash
d086937a2f2ddbcb61438f901d5fea0f9fde9c6d2397e1e2fed75d59af6a2cb3
Route Signature
70c051866cfb38680134fb0c416bc1866cabaae82e0d502d07801e20cebd3527
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": "cmisc0adz01u57qdd58kt6czg",
"signature": "70c051866cfb38680134fb0c416bc1866cabaae82e0d502d07801e20cebd3527",
"contentHash": "d086937a2f2ddbcb61438f901d5fea0f9fde9c6d2397e1e2fed75d59af6a2cb3",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0adz01u47qddvuz2b0ex",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03300",
"moleculeId": "x6oxwrys34wshgres6wkw3q4",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "x6oxwrys34wshgres6wkw3q4",
"inchikey": "WBSGTUPBELDSHC-UHFFFAOYSA-N",
"smiles": "CNC(=O)COC(=O)N1CCN(c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ae001u67qddwd9ftxga",
"routeId": "cmisc0adz01u57qdd58kt6czg",
"moleculeId": "x6oxwrys34wshgres6wkw3q4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100137329A1;0135;888291\",\"rsmi\":\"I[c:16]1[cH:15][n:14][c:13]([N:12]2[CH2:11][CH2:10][N:9]([C:7]([O:6][CH2:5][C:3]([NH:2][CH3:1])=[O:4])=[O:8])[CH2:31][CH2:30]2)[cH:29][cH:28]1.OB(O)[c:17]1[cH:18][cH:19][c:20]([O:21][C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]1>Cc1ccccc1.O=C(O)O.[Na+].[Na+].[Pd]>[CH3:1][NH:2][C:3](=[O:4])[CH2:5][O:6][C:7](=[O:8])[N:9]1[CH2:10][CH2:11][N:12]([c:13]2[n:14][cH:15][c:16](-[c:17]3[cH:18][cH:19][c:20]([O:21][C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]3)[cH:28][cH:29]2)[CH2:30][CH2:31]1\"}",
"molecule": {
"id": "x6oxwrys34wshgres6wkw3q4",
"inchikey": "WBSGTUPBELDSHC-UHFFFAOYSA-N",
"smiles": "CNC(=O)COC(=O)N1CCN(c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CC1"
},
"children": [
{
"id": "cmisc0ae001u77qddehej6vl2",
"routeId": "cmisc0adz01u57qdd58kt6czg",
"moleculeId": "j748l0u7lva3zig36ge54h20",
"parentId": "cmisc0ae001u67qddwd9ftxga",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100137329A1;0133;888290\",\"rsmi\":\"N[c:16]1[cH:15][n:14][c:13]([N:12]2[CH2:11][CH2:10][N:9]([C:7]([O:6][CH2:5][C:3]([NH:2][CH3:1])=[O:4])=[O:8])[CH2:21][CH2:20]2)[cH:19][cH:18]1.[IH:17]>O.O=C(O)O.O=NO.O=S(=O)(O)O.[K+].[Na+].[Na+]>[CH3:1][NH:2][C:3](=[O:4])[CH2:5][O:6][C:7](=[O:8])[N:9]1[CH2:10][CH2:11][N:12]([c:13]2[n:14][cH:15][c:16]([I:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
"id": "j748l0u7lva3zig36ge54h20",
"inchikey": "JRVZOPJGEKBCGI-UHFFFAOYSA-N",
"smiles": "CNC(=O)COC(=O)N1CCN(c2ccc(I)cn2)CC1"
},
"children": [
{
"id": "cmisc0ae001u97qdd2cok5d0w",
"routeId": "cmisc0adz01u57qdd58kt6czg",
"moleculeId": "rr7h90kc8a1sa77d28h9r0oo",
"parentId": "cmisc0ae001u77qddehej6vl2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100137329A1;0131;888289\",\"rsmi\":\"O=[N+:17]([O-])[c:16]1[cH:15][n:14][c:13]([N:12]2[CH2:11][CH2:10][N:9]([C:7]([O:6][CH2:5][C:3]([NH:2][CH3:1])=[O:4])=[O:8])[CH2:21][CH2:20]2)[cH:19][cH:18]1>CCOC(C)=O.[Pd]>[CH3:1][NH:2][C:3](=[O:4])[CH2:5][O:6][C:7](=[O:8])[N:9]1[CH2:10][CH2:11][N:12]([c:13]2[n:14][cH:15][c:16]([NH2:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
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"inchikey": "ZSVUNZYXLURFPR-UHFFFAOYSA-N",
"smiles": "CNC(=O)COC(=O)N1CCN(c2ccc(N)cn2)CC1"
},
"children": [
{
"id": "cmisc0ae001ub7qdduasypfvg",
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"moleculeId": "i93qu1ubcw0tgttkzp4eysgx",
"parentId": "cmisc0ae001u97qdd2cok5d0w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100137329A1;0129;888288\",\"rsmi\":\"Cl[c:13]1[n:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1.[CH3:1][NH:2][C:3](=[O:4])[CH2:5][O:6][C:7](=[O:8])[N:9]1[CH2:10][CH2:11][NH:12][CH2:22][CH2:23]1>CCN(C(C)C)C(C)C.Cl.ClCCCl>[CH3:1][NH:2][C:3](=[O:4])[CH2:5][O:6][C:7](=[O:8])[N:9]1[CH2:10][CH2:11][N:12]([c:13]2[n:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]2)[CH2:22][CH2:23]1\"}",
"molecule": {
"id": "i93qu1ubcw0tgttkzp4eysgx",
"inchikey": "JEOPAOHKTDPQMF-UHFFFAOYSA-N",
"smiles": "CNC(=O)COC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1"
},
"children": [
{
"id": "cmisc0ae001uc7qdd575a3zju",
"routeId": "cmisc0adz01u57qdd58kt6czg",
"moleculeId": "zygey9ho812enoshwykqkme4",
"parentId": "cmisc0ae001ub7qdduasypfvg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zygey9ho812enoshwykqkme4",
"inchikey": "WTSQLKBFGLGGJQ-UHFFFAOYSA-N",
"smiles": "CNC(=O)COC(=O)N1CCNCC1"
},
"children": []
},
{
"id": "cmisc0ae101ud7qdd19uimkpu",
"routeId": "cmisc0adz01u57qdd58kt6czg",
"moleculeId": "s3nyvuiqgpnz4i7z7kwskdl6",
"parentId": "cmisc0ae001ub7qdduasypfvg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s3nyvuiqgpnz4i7z7kwskdl6",
"inchikey": "BAZVFQBTJPBRTJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Cl)nc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ae001ua7qdd67sf586b",
"routeId": "cmisc0adz01u57qdd58kt6czg",
"moleculeId": "s107gvlc4pzztfirosic0o7c",
"parentId": "cmisc0ae001u77qddehej6vl2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s107gvlc4pzztfirosic0o7c",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"children": []
}
]
},
{
"id": "cmisc0ae001u87qdd1r0t0ap3",
"routeId": "cmisc0adz01u57qdd58kt6czg",
"moleculeId": "a675fkj01ei3pqwfebu8zy3f",
"parentId": "cmisc0ae001u67qddwd9ftxga",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a675fkj01ei3pqwfebu8zy3f",
"inchikey": "HUOFUOCSQCYFPW-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(OC(F)(F)F)cc1"
},
"children": []
}
]
}
}