Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1
InChiKey
WSUFKGSXPYYUCA-UHFFFAOYSA-N
Route Content Hash
f912da420c9bb873509a2a1883684a41ce0fe396ab0294815a9165ee4783460c
Route Signature
329096eeeb11e99eff0459b73c6d0ce482a7ebb46df78d0eaca64495398f2153
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": "cmisbzzz3016x19ddiesvot6s",
"signature": "329096eeeb11e99eff0459b73c6d0ce482a7ebb46df78d0eaca64495398f2153",
"contentHash": "f912da420c9bb873509a2a1883684a41ce0fe396ab0294815a9165ee4783460c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzz2016w19ddhzupp9a4",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09891",
"moleculeId": "csaho27ngs058d4ak9gult7v",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "csaho27ngs058d4ak9gult7v",
"inchikey": "WSUFKGSXPYYUCA-UHFFFAOYSA-N",
"smiles": "O=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzz3016y19dd4x22jzuk",
"routeId": "cmisbzzz3016x19ddiesvot6s",
"moleculeId": "csaho27ngs058d4ak9gult7v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080146606A1;0579;584148\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[cH:4][c:5]2[c:6](-[c:7]3[cH:8][cH:9][c:10]([S:11](=[O:12])(=[O:13])[N:14]4[CH2:15][CH2:16][CH2:17][CH2:18]4)[cH:19][cH:20]3)[cH:21][cH:22][n:23][c:24]2[n:25]1[S:26](=[O:27])(=[O:28])[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1>C1CCOC1.C1CCOC1.CC(C)NC(C)C.CCCCCCC.CCc1ccccc1.[Li+]>[O:1]=[CH:2][c:3]1[cH:4][c:5]2[c:6](-[c:7]3[cH:8][cH:9][c:10]([S:11](=[O:12])(=[O:13])[N:14]4[CH2:15][CH2:16][CH2:17][CH2:18]4)[cH:19][cH:20]3)[cH:21][cH:22][n:23][c:24]2[n:25]1[S:26](=[O:27])(=[O:28])[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1\"}",
"molecule": {
"id": "csaho27ngs058d4ak9gult7v",
"inchikey": "WSUFKGSXPYYUCA-UHFFFAOYSA-N",
"smiles": "O=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1"
},
"children": [
{
"id": "cmisbzzz3016z19dd0zazkfj5",
"routeId": "cmisbzzz3016x19ddiesvot6s",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisbzzz3016y19dd4x22jzuk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisbzzz3017019dd4rtcprmi",
"routeId": "cmisbzzz3016x19ddiesvot6s",
"moleculeId": "jcp4ku2jmtkadbgev6d3i91w",
"parentId": "cmisbzzz3016y19dd4x22jzuk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080146606A1;0576;584147\",\"rsmi\":\"Br[c:8]1[c:9]2[cH:10][cH:11][n:12]([S:13](=[O:14])(=[O:15])[c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[c:22]2[n:23][cH:24][cH:25]1.OB(O)[c:7]1[cH:6][cH:5][c:4]([S:2](=[O:1])(=[O:3])[N:28]2[CH2:29][CH2:30][CH2:31][CH2:32]2)[cH:27][cH:26]1>C1COCCO1.O.O=C(O)O.[Fe+2].[Na+].[Na+].[Pd]>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][c:7](-[c:8]2[c:9]3[cH:10][cH:11][n:12]([S:13](=[O:14])(=[O:15])[c:16]4[cH:17][cH:18][cH:19][cH:20][cH:21]4)[c:22]3[n:23][cH:24][cH:25]2)[cH:26][cH:27]1)[N:28]1[CH2:29][CH2:30][CH2:31][CH2:32]1\"}",
"molecule": {
"id": "jcp4ku2jmtkadbgev6d3i91w",
"inchikey": "YVZIPOALSPOQQX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1)N1CCCC1"
},
"children": [
{
"id": "cmisbzzz4017119ddy90e5s8p",
"routeId": "cmisbzzz3016x19ddiesvot6s",
"moleculeId": "lv9jyfiu04frtsff9wilkvpf",
"parentId": "cmisbzzz3017019dd4rtcprmi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lv9jyfiu04frtsff9wilkvpf",
"inchikey": "LSQCNEYLDWKDHO-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccc(B(O)O)cc1)N1CCCC1"
},
"children": []
},
{
"id": "cmisbzzz4017219ddfniw2zpu",
"routeId": "cmisbzzz3016x19ddiesvot6s",
"moleculeId": "k65gtrk1ope42iupt1nchcl8",
"parentId": "cmisbzzz3017019dd4rtcprmi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080146606A1;0573;584146\",\"rsmi\":\"Cl[S:2](=[O:1])(=[O:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1.[nH:10]1[cH:11][cH:12][c:13]2[c:14]([Br:15])[cH:16][cH:17][n:18][c:19]12>C1COCCO1.ClCCl.[Na+].O>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[n:10]1[cH:11][cH:12][c:13]2[c:14]([Br:15])[cH:16][cH:17][n:18][c:19]12\"}",
"molecule": {
"id": "k65gtrk1ope42iupt1nchcl8",
"inchikey": "HSCQVANUQCLSJL-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccccc1)n1ccc2c(Br)ccnc21"
},
"children": [
{
"id": "cmisbzzz4017319ddlcldiogt",
"routeId": "cmisbzzz3016x19ddiesvot6s",
"moleculeId": "zmcu219az9d6wqklwmwrh4xy",
"parentId": "cmisbzzz4017219ddfniw2zpu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zmcu219az9d6wqklwmwrh4xy",
"inchikey": "LEZHTYOQWQEBLH-UHFFFAOYSA-N",
"smiles": "Brc1ccnc2[nH]ccc12"
},
"children": []
},
{
"id": "cmisbzzz4017419ddixsqr2vh",
"routeId": "cmisbzzz3016x19ddiesvot6s",
"moleculeId": "hwi42jl6mj55r02m3fwao26w",
"parentId": "cmisbzzz4017219ddfniw2zpu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hwi42jl6mj55r02m3fwao26w",
"inchikey": "CSKNSYBAZOQPLR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}