Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1cc(C(F)(F)F)nc(-c2ccncc2)n1
InChiKey
LVFUMIJLYGPHPJ-UHFFFAOYSA-N
Route Content Hash
4db4d106e2d3aceed0370b544b5e40b2f1c1421d31391595c6db014db0fb2e8d
Route Signature
f8deb8a72b435c6132d46f9161cf090f93a5c0de25f71025f5ddd4db917bf20a
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": "cmisc0082024v19ddzxho66cn",
"signature": "f8deb8a72b435c6132d46f9161cf090f93a5c0de25f71025f5ddd4db917bf20a",
"contentHash": "4db4d106e2d3aceed0370b544b5e40b2f1c1421d31391595c6db014db0fb2e8d",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0082024u19ddsmkaspyu",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08338",
"moleculeId": "qx3pwgikei0kvdwbhq2e9kac",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qx3pwgikei0kvdwbhq2e9kac",
"inchikey": "LVFUMIJLYGPHPJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1cc(C(F)(F)F)nc(-c2ccncc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0083024w19ddv9xw0ynj",
"routeId": "cmisc0082024v19ddzxho66cn",
"moleculeId": "qx3pwgikei0kvdwbhq2e9kac",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040097503A1;0675;156087\",\"rsmi\":\"Cl[CH2:30][c:29]1[cH:28][cH:27][c:26]([C:24]([NH:23][c:22]2[cH:21][c:3]([NH:4][c:5]3[n:6][c:7](-[c:8]4[cH:9][cH:10][n:11][cH:12][cH:13]4)[n:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20]3)[c:2]([CH3:1])[cH:41][cH:40]2)=[O:25])[cH:39][cH:38]1.[NH:31]1[CH2:32][CH2:33][N:34]([CH3:35])[CH2:36][CH2:37]1>C1CCOC1.CCN(C(C)C)C(C)C>[CH3:1][c:2]1[c:3]([NH:4][c:5]2[n:6][c:7](-[c:8]3[cH:9][cH:10][n:11][cH:12][cH:13]3)[n:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20]2)[cH:21][c:22]([NH:23][C:24](=[O:25])[c:26]2[cH:27][cH:28][c:29]([CH2:30][N:31]3[CH2:32][CH2:33][N:34]([CH3:35])[CH2:36][CH2:37]3)[cH:38][cH:39]2)[cH:40][cH:41]1\"}",
"molecule": {
"id": "qx3pwgikei0kvdwbhq2e9kac",
"inchikey": "LVFUMIJLYGPHPJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1cc(C(F)(F)F)nc(-c2ccncc2)n1"
},
"children": [
{
"id": "cmisc0083024x19dd7pv1b76x",
"routeId": "cmisc0082024v19ddzxho66cn",
"moleculeId": "y51uux2mzdis194now2yv0ok",
"parentId": "cmisc0083024w19ddv9xw0ynj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y51uux2mzdis194now2yv0ok",
"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"children": []
},
{
"id": "cmisc0083024y19ddb2r9iddc",
"routeId": "cmisc0082024v19ddzxho66cn",
"moleculeId": "gm3fezpypxf541uhtq2cdd31",
"parentId": "cmisc0083024w19ddv9xw0ynj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040097503A1;0674;156086\",\"rsmi\":\"Cl[C:24](=[O:25])[c:26]1[cH:27][cH:28][c:29]([CH2:30][Cl:31])[cH:32][cH:33]1.[CH3:1][c:2]1[c:3]([NH:4][c:5]2[n:6][c:7](-[c:8]3[cH:9][cH:10][n:11][cH:12][cH:13]3)[n:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20]2)[cH:21][c:22]([NH2:23])[cH:34][cH:35]1>>[CH3:1][c:2]1[c:3]([NH:4][c:5]2[n:6][c:7](-[c:8]3[cH:9][cH:10][n:11][cH:12][cH:13]3)[n:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20]2)[cH:21][c:22]([NH:23][C:24](=[O:25])[c:26]2[cH:27][cH:28][c:29]([CH2:30][Cl:31])[cH:32][cH:33]2)[cH:34][cH:35]1\"}",
"molecule": {
"id": "gm3fezpypxf541uhtq2cdd31",
"inchikey": "GZCPFYKIYVYKDF-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)c2ccc(CCl)cc2)cc1Nc1cc(C(F)(F)F)nc(-c2ccncc2)n1"
},
"children": [
{
"id": "cmisc0084024z19ddrbzxiujq",
"routeId": "cmisc0082024v19ddzxho66cn",
"moleculeId": "hm5hmlsdbbbuzv1hzux1y3n5",
"parentId": "cmisc0083024y19ddb2r9iddc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040097503A1;0665;156078\",\"rsmi\":\"O=[N+:23]([O-])[c:22]1[cH:21][c:3]([NH:4][c:5]2[n:6][c:7](-[c:8]3[cH:9][cH:10][n:11][cH:12][cH:13]3)[n:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20]2)[c:2]([CH3:1])[cH:25][cH:24]1>CCO.Cl[Sn](Cl)(Cl)Cl.[Na+].O>[CH3:1][c:2]1[c:3]([NH:4][c:5]2[n:6][c:7](-[c:8]3[cH:9][cH:10][n:11][cH:12][cH:13]3)[n:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20]2)[cH:21][c:22]([NH2:23])[cH:24][cH:25]1\"}",
"molecule": {
"id": "hm5hmlsdbbbuzv1hzux1y3n5",
"inchikey": "IZWJTHWVHVLINE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)cc1Nc1cc(C(F)(F)F)nc(-c2ccncc2)n1"
},
"children": [
{
"id": "cmisc0084025119ddv3txhaqk",
"routeId": "cmisc0082024v19ddzxho66cn",
"moleculeId": "h4yra5bkikgwb3vmj6pfhrf3",
"parentId": "cmisc0084024z19ddrbzxiujq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040097503A1;0664;156077\",\"rsmi\":\"Cl[c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][n:11][cH:12][cH:13]2)[n:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20]1.[CH3:1][c:2]1[c:3]([NH2:4])[cH:21][c:22]([N+:23](=[O:24])[O-:25])[cH:26][cH:27]1>CCO.Cl.O.[Na+].O>[CH3:1][c:2]1[c:3]([NH:4][c:5]2[n:6][c:7](-[c:8]3[cH:9][cH:10][n:11][cH:12][cH:13]3)[n:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20]2)[cH:21][c:22]([N+:23](=[O:24])[O-:25])[cH:26][cH:27]1\"}",
"molecule": {
"id": "h4yra5bkikgwb3vmj6pfhrf3",
"inchikey": "OGGFXWNPMOGQTK-UHFFFAOYSA-N",
"smiles": "Cc1ccc([N+](=O)[O-])cc1Nc1cc(C(F)(F)F)nc(-c2ccncc2)n1"
},
"children": [
{
"id": "cmisc0084025219ddooz5pf53",
"routeId": "cmisc0082024v19ddzxho66cn",
"moleculeId": "re3sl39fhlrv8gw59nz1urli",
"parentId": "cmisc0084025119ddv3txhaqk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "re3sl39fhlrv8gw59nz1urli",
"inchikey": "DSBIJCMXAIKKKI-UHFFFAOYSA-N",
"smiles": "Cc1ccc([N+](=O)[O-])cc1N"
},
"children": []
},
{
"id": "cmisc0084025319ddx06wze2c",
"routeId": "cmisc0082024v19ddzxho66cn",
"moleculeId": "t6w1fc0d8414r5i066g79sdh",
"parentId": "cmisc0084025119ddv3txhaqk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t6w1fc0d8414r5i066g79sdh",
"inchikey": "BXRCPVMQUNIGDK-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1cc(Cl)nc(-c2ccncc2)n1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0084025019ddeocvzpvf",
"routeId": "cmisc0082024v19ddzxho66cn",
"moleculeId": "u69rur0dpi2lram5vfehh8l8",
"parentId": "cmisc0083024y19ddb2r9iddc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u69rur0dpi2lram5vfehh8l8",
"inchikey": "RCOVTJVRTZGSBP-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(CCl)cc1"
},
"children": []
}
]
}
]
}
}