Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc3ncsc3c2)c1
InChiKey
JNFTTWOIIUYWFL-UHFFFAOYSA-N
Route Signature
4854def4764878d7e8b4e398ba14a3635f17182b47b2073a6bc9740eb724cb62
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dac02ixa8ddclzhiwkm",
"signature": "7d5bec9e5cd153f8eaea59bc834a9d97bde261c56e8048759ee319b88b1b5296",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0dac02iua8ddasfqlttk",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03243",
"moleculeId": "qt1shossjphjvvjrrgdrkfcl",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qt1shossjphjvvjrrgdrkfcl",
"inchikey": "JNFTTWOIIUYWFL-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc3ncsc3c2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0dad02iya8dd557ylruf",
"routeId": "cmisc0dac02ixa8ddclzhiwkm",
"moleculeId": "qt1shossjphjvvjrrgdrkfcl",
"parentId": null,
"reactionStepId": "pp8g8dercovel9dmlae6hym6",
"isLeaf": false,
"molecule": {
"id": "qt1shossjphjvvjrrgdrkfcl",
"inchikey": "JNFTTWOIIUYWFL-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc3ncsc3c2)c1"
},
"reactionStep": {
"id": "pp8g8dercovel9dmlae6hym6",
"reactionHash": "afc42d038477dd428afaacb8da3d1e1cc1e97ad692c2ba8c0b901533c3d2428f",
"template": null,
"metadata": "{\"ID\":\"US20080139639A1;0785;581047\",\"rsmi\":\"Cl[S:6](=[O:7])(=[O:8])[c:9]1[cH:10][c:11]2[c:12]([cH:13][cH:14]1)[n:15][cH:16][s:17]2.[O:1]=[CH:2][c:3]1[cH:4][nH:5][c:18](-[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25]1>C1COCCOCCOCCOCCO1.[HH].[Na+]>[O:1]=[CH:2][c:3]1[cH:4][n:5]([S:6](=[O:7])(=[O:8])[c:9]2[cH:10][c:11]3[c:12]([cH:13][cH:14]2)[n:15][cH:16][s:17]3)[c:18](-[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25]1\"}"
},
"children": [
{
"id": "cmisc0dad02iza8ddbeqrxfdc",
"routeId": "cmisc0dac02ixa8ddclzhiwkm",
"moleculeId": "dqc5v17vvtgweb5p2p6ukovy",
"parentId": "cmisc0dad02iya8dd557ylruf",
"reactionStepId": "bemzt5lu2w0khhcqyere07gm",
"isLeaf": false,
"molecule": {
"id": "dqc5v17vvtgweb5p2p6ukovy",
"inchikey": "CXRIBBUJKKGAGS-UHFFFAOYSA-N",
"smiles": "O=Cc1c[nH]c(-c2ccccc2)c1"
},
"reactionStep": {
"id": "bemzt5lu2w0khhcqyere07gm",
"reactionHash": "25b438853e6b1ee3bb8463fa7d3f905fbcbcf3703efefc6c8fd79948317fd972",
"template": null,
"metadata": "{\"ID\":\"US20080139639A1;0458;580928\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[cH:4][nH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13]1>CC#N.CCC[N+](CCC)(CCC)CCC.C[N+]1([O-])CCOCC1.O=[Ru](=O)(=O)O>[O:1]=[CH:2][c:3]1[cH:4][nH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13]1\"}"
},
"children": [
{
"id": "cmisc0dad02j1a8dd22w0tuu4",
"routeId": "cmisc0dac02ixa8ddclzhiwkm",
"moleculeId": "l2cc6dd4bkc50pio180i9hoc",
"parentId": "cmisc0dad02iza8ddbeqrxfdc",
"reactionStepId": "yqtfwkfjai3n10gcs2oo58st",
"isLeaf": false,
"molecule": {
"id": "l2cc6dd4bkc50pio180i9hoc",
"inchikey": "NPBVSIUUFVFERM-UHFFFAOYSA-N",
"smiles": "OCc1c[nH]c(-c2ccccc2)c1"
},
"reactionStep": {
"id": "yqtfwkfjai3n10gcs2oo58st",
"reactionHash": "e94948b80aca43f5e1c7c7f23f5150fc687a3b6d024381c016cc17df438fb7b2",
"template": null,
"metadata": "{\"ID\":\"US20080139639A1;0456;580927\",\"rsmi\":\"CCO[C:2](=[O:1])[c:3]1[cH:4][nH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13]1>C1CCOC1.CC(C)C[Al+]CC(C)C.Cc1ccccc1.O.O=S(=O)(O)O.[HH].[Mg+2]>[OH:1][CH2:2][c:3]1[cH:4][nH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13]1\"}"
},
"children": [
{
"id": "cmisc0dad02j2a8dd4fslupnw",
"routeId": "cmisc0dac02ixa8ddclzhiwkm",
"moleculeId": "t6ped7f9pir4zrnewc5o3tzb",
"parentId": "cmisc0dad02j1a8dd22w0tuu4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "t6ped7f9pir4zrnewc5o3tzb",
"inchikey": "XGAUDZLAAYUFKN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c[nH]c(-c2ccccc2)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0dad02j0a8ddyzo2vdfu",
"routeId": "cmisc0dac02ixa8ddclzhiwkm",
"moleculeId": "v3rb4dcchxsbfgo9xfdbg0e1",
"parentId": "cmisc0dad02iya8dd557ylruf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "v3rb4dcchxsbfgo9xfdbg0e1",
"inchikey": "XQOLJTWXFUSVOR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc2ncsc2c1"
},
"reactionStep": null,
"children": []
}
]
}
}