Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ncccc2Cl)cc1
InChiKey
WQNBXQMOMBUBRA-UHFFFAOYSA-N
Route Content Hash
7cfc0f7c9ceae2fea3e8c26f288d3719659460923c6483dca1aeaf3fc6ac4f84
Route Signature
1d297b98ab3aed1f400761f8fc8f44f560d89dd984e9e67e14d0517dd4bbf9cd
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwoe001yzfddzj4djp17",
"signature": "1d297b98ab3aed1f400761f8fc8f44f560d89dd984e9e67e14d0517dd4bbf9cd",
"contentHash": "7cfc0f7c9ceae2fea3e8c26f288d3719659460923c6483dca1aeaf3fc6ac4f84",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwod001xzfdds4dbqqx3",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-09828",
"moleculeId": "fhmlj5kitnbrg38iawv47e9x",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "fhmlj5kitnbrg38iawv47e9x",
"inchikey": "WQNBXQMOMBUBRA-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ncccc2Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwoe001zzfdd1vw549qv",
"routeId": "cmisbzwoe001yzfddzj4djp17",
"moleculeId": "fhmlj5kitnbrg38iawv47e9x",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060142333A1;0329;363409\",\"rsmi\":\"O[C:2](=[O:1])[c:14]1[cH:15][cH:16][c:17](-[c:18]2[n:19][cH:20][cH:21][cH:22][c:23]2[Cl:24])[cH:25][cH:26]1.[NH2:3][c:4]1[cH:5][cH:6][c:7]2[cH:8][cH:9][cH:10][n:11][c:12]2[cH:13]1>>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]2[cH:8][cH:9][cH:10][n:11][c:12]2[cH:13]1)[c:14]1[cH:15][cH:16][c:17](-[c:18]2[n:19][cH:20][cH:21][cH:22][c:23]2[Cl:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "fhmlj5kitnbrg38iawv47e9x",
"inchikey": "WQNBXQMOMBUBRA-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ncccc2Cl)cc1"
},
"children": [
{
"id": "cmisbzwof0020zfdd78na6jv9",
"routeId": "cmisbzwoe001yzfddzj4djp17",
"moleculeId": "yq2fg8wck8p32yguw6acxae6",
"parentId": "cmisbzwoe001zzfdd1vw549qv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060142333A1;0179;363318\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]2[cH:6][cH:7][cH:8][n:9][c:10]2[cH:11]1>CO.[Pd]>[NH2:1][c:2]1[cH:3][cH:4][c:5]2[cH:6][cH:7][cH:8][n:9][c:10]2[cH:11]1\"}",
"molecule": {
"id": "yq2fg8wck8p32yguw6acxae6",
"inchikey": "RZAUIOKDXQWSQE-UHFFFAOYSA-N",
"smiles": "Nc1ccc2cccnc2c1"
},
"children": [
{
"id": "cmisbzwof0022zfddljsrfyw1",
"routeId": "cmisbzwoe001yzfddzj4djp17",
"moleculeId": "j246juk3gm0hwb23hy10mbhg",
"parentId": "cmisbzwof0020zfdd78na6jv9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j246juk3gm0hwb23hy10mbhg",
"inchikey": "MXKZSCXYMSXOAO-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2cccnc2c1"
},
"children": []
}
]
},
{
"id": "cmisbzwof0021zfdddlsbv6jd",
"routeId": "cmisbzwoe001yzfddzj4djp17",
"moleculeId": "ahbswuo5eyjny921vlducw1a",
"parentId": "cmisbzwoe001zzfdd1vw549qv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060142333A1;0208;363331\",\"rsmi\":\"Cl[c:8]1[n:9][cH:10][cH:11][cH:12][c:13]1[Cl:14].OB(O)[c:7]1[cH:6][cH:5][c:4]([C:2](=[O:1])[OH:3])[cH:16][cH:15]1>>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7](-[c:8]2[n:9][cH:10][cH:11][cH:12][c:13]2[Cl:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "ahbswuo5eyjny921vlducw1a",
"inchikey": "YXOZZKJQJWMPON-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(-c2ncccc2Cl)cc1"
},
"children": [
{
"id": "cmisbzwof0023zfdd4vtndt9d",
"routeId": "cmisbzwoe001yzfddzj4djp17",
"moleculeId": "ejxdv8hb1i6o948uark9pwkc",
"parentId": "cmisbzwof0021zfdddlsbv6jd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ejxdv8hb1i6o948uark9pwkc",
"inchikey": "MAKFMOSBBNKPMS-UHFFFAOYSA-N",
"smiles": "Clc1cccnc1Cl"
},
"children": []
},
{
"id": "cmisbzwof0024zfddhc7jqqef",
"routeId": "cmisbzwoe001yzfddzj4djp17",
"moleculeId": "kv6xi4r231jel1b7wekwksay",
"parentId": "cmisbzwof0021zfdddlsbv6jd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kv6xi4r231jel1b7wekwksay",
"inchikey": "SIAVMDKGVRXFAX-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(B(O)O)cc1"
},
"children": []
}
]
}
]
}
}