Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=S(=O)(c1ccccc1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1
InChiKey
MRBNYWQYLMPQAG-UHFFFAOYSA-N
Route Content Hash
48a3198e3a27e0f82a7b304499d13f32b3dc17ad683fc07c4c2001e77eddabe1
Route Signature
33fba1e298479ff15404d812c821bb7f0ffb82528d0176ee22c149d3ce6427eb
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": "cmisc0a9301bq7qdd18l9yvxo",
"signature": "33fba1e298479ff15404d812c821bb7f0ffb82528d0176ee22c149d3ce6427eb",
"contentHash": "48a3198e3a27e0f82a7b304499d13f32b3dc17ad683fc07c4c2001e77eddabe1",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a9201bp7qddb68g067z",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06333",
"moleculeId": "kxhoo76i107myzq8wdiyin6o",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kxhoo76i107myzq8wdiyin6o",
"inchikey": "MRBNYWQYLMPQAG-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccccc1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a9301br7qddtiw1asvs",
"routeId": "cmisc0a9301bq7qdd18l9yvxo",
"moleculeId": "kxhoo76i107myzq8wdiyin6o",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024086A1;0350;1827504\",\"rsmi\":\"C1CCC([n:23]2[cH:22][c:21](-[c:20]3[n:19][c:18]4[cH:17][cH:16][n:15]([CH2:14][CH:13]5[CH2:12][CH2:11][N:10]([S:2](=[O:1])(=[O:3])[c:4]6[cH:5][cH:6][cH:7][cH:8][cH:9]6)[CH2:30][CH2:29]5)[c:28]4[cH:27][cH:26]3)[cH:25][n:24]2)OC1>CO.Cc1ccc(S(=O)(=O)O)cc1.ClCCl.O>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[N:10]1[CH2:11][CH2:12][CH:13]([CH2:14][n:15]2[cH:16][cH:17][c:18]3[n:19][c:20](-[c:21]4[cH:22][nH:23][n:24][cH:25]4)[cH:26][cH:27][c:28]23)[CH2:29][CH2:30]1\"}",
"molecule": {
"id": "kxhoo76i107myzq8wdiyin6o",
"inchikey": "MRBNYWQYLMPQAG-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccccc1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1"
},
"children": [
{
"id": "cmisc0a9301bs7qdd8ja96poq",
"routeId": "cmisc0a9301bq7qdd18l9yvxo",
"moleculeId": "z4klccwg8a7ax6olpmnztj5n",
"parentId": "cmisc0a9301br7qddtiw1asvs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024086A1;0348;1827503\",\"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[CH2:11][CH2:12][CH:13]([CH2:14][n:15]2[cH:16][cH:17][c:18]3[n:19][c:20](-[c:21]4[cH:22][n:23]([CH:24]5[CH2:25][CH2:26][CH2:27][CH2:28][O:29]5)[n:30][cH:31]4)[cH:32][cH:33][c:34]23)[CH2:35][CH2:36]1>CCN(CC)CC.CO.ClCCl.O>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[N:10]1[CH2:11][CH2:12][CH:13]([CH2:14][n:15]2[cH:16][cH:17][c:18]3[n:19][c:20](-[c:21]4[cH:22][n:23]([CH:24]5[CH2:25][CH2:26][CH2:27][CH2:28][O:29]5)[n:30][cH:31]4)[cH:32][cH:33][c:34]23)[CH2:35][CH2:36]1\"}",
"molecule": {
"id": "z4klccwg8a7ax6olpmnztj5n",
"inchikey": "HGBNDWBHFSKJEC-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccccc1)N1CCC(Cn2ccc3nc(-c4cnn(C5CCCCO5)c4)ccc32)CC1"
},
"children": [
{
"id": "cmisc0a9401bt7qddlvg0pmhj",
"routeId": "cmisc0a9301bq7qdd18l9yvxo",
"moleculeId": "hwi42jl6mj55r02m3fwao26w",
"parentId": "cmisc0a9301bs7qdd8ja96poq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hwi42jl6mj55r02m3fwao26w",
"inchikey": "CSKNSYBAZOQPLR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccccc1"
},
"children": []
},
{
"id": "cmisc0a9401bu7qddnhxd8jun",
"routeId": "cmisc0a9301bq7qdd18l9yvxo",
"moleculeId": "d3d42vwi684zp7b2km0ji2ey",
"parentId": "cmisc0a9301bs7qdd8ja96poq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024086A1;0294;1827486\",\"rsmi\":\"O=C(OCc1ccccc1)[N:8]1[CH2:7][CH2:6][CH:5]([CH2:4][n:3]2[cH:2][cH:1][c:27]3[c:11]2[cH:12][cH:13][c:14](-[c:15]2[cH:16][n:17]([CH:18]4[CH2:19][CH2:20][CH2:21][CH2:22][O:23]4)[n:24][cH:25]2)[n:26]3)[CH2:10][CH2:9]1>CCO.CO.ClCCl>[cH:1]1[cH:2][n:3]([CH2:4][CH:5]2[CH2:6][CH2:7][NH:8][CH2:9][CH2:10]2)[c:11]2[cH:12][cH:13][c:14](-[c:15]3[cH:16][n:17]([CH:18]4[CH2:19][CH2:20][CH2:21][CH2:22][O:23]4)[n:24][cH:25]3)[n:26][c:27]12\"}",
"molecule": {
"id": "d3d42vwi684zp7b2km0ji2ey",
"inchikey": "KYKIBVAKXCZILG-UHFFFAOYSA-N",
"smiles": "c1nn(C2CCCCO2)cc1-c1ccc2c(ccn2CC2CCNCC2)n1"
},
"children": [
{
"id": "cmisc0a9401bv7qddi84cwijv",
"routeId": "cmisc0a9301bq7qdd18l9yvxo",
"moleculeId": "iroxmmiod8ex6ustbflh1eh3",
"parentId": "cmisc0a9401bu7qddnhxd8jun",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024086A1;0293;1827485\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:15][CH:14]2[CH2:13][CH2:12][N:11]([C:2](=[O:1])[O:3][CH2:4][c:5]3[cH:6][cH:7][cH:8][cH:9][cH:10]3)[CH2:37][CH2:36]2)cc1.[nH:16]1[cH:17][cH:18][c:19]2[n:20][c:21](-[c:22]3[cH:23][n:24]([CH:25]4[CH2:26][CH2:27][CH2:28][CH2:29][O:30]4)[n:31][cH:32]3)[cH:33][cH:34][c:35]12>CCCCCC.CCOC(C)=O.CN(C)C=O.[HH].[Na+]>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][CH:14]([CH2:15][n:16]2[cH:17][cH:18][c:19]3[n:20][c:21](-[c:22]4[cH:23][n:24]([CH:25]5[CH2:26][CH2:27][CH2:28][CH2:29][O:30]5)[n:31][cH:32]4)[cH:33][cH:34][c:35]23)[CH2:36][CH2:37]1\"}",
"molecule": {
"id": "iroxmmiod8ex6ustbflh1eh3",
"inchikey": "IGYLBSHQPMAVME-UHFFFAOYSA-N",
"smiles": "O=C(OCc1ccccc1)N1CCC(Cn2ccc3nc(-c4cnn(C5CCCCO5)c4)ccc32)CC1"
},
"children": [
{
"id": "cmisc0a9401bw7qdd4yv80tgo",
"routeId": "cmisc0a9301bq7qdd18l9yvxo",
"moleculeId": "ero4n0pb7zm870la3028noxb",
"parentId": "cmisc0a9401bv7qddi84cwijv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ero4n0pb7zm870la3028noxb",
"inchikey": "JLWNIBRSVNTKHT-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCC2CCN(C(=O)OCc3ccccc3)CC2)cc1"
},
"children": []
},
{
"id": "cmisc0a9401bx7qdda2xwf6l0",
"routeId": "cmisc0a9301bq7qdd18l9yvxo",
"moleculeId": "i0f92cqd018zacovu4tykc50",
"parentId": "cmisc0a9401bv7qddi84cwijv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i0f92cqd018zacovu4tykc50",
"inchikey": "RSMKPJQHHQTTPE-UHFFFAOYSA-N",
"smiles": "c1cc2nc(-c3cnn(C4CCCCO4)c3)ccc2[nH]1"
},
"children": []
}
]
}
]
}
]
}
]
}
}