Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccccc3OC(F)(F)F)n2)c1
InChiKey
OBRCBIWWZHOAFX-UHFFFAOYSA-N
Route Signature
09f42c03151edcc14916659e3fcf195c66d608169558812dcef92861119e688f
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d3u01nha8ddhy8qemj3",
"signature": "9a76b8f3d526e101bdd35c7081a133ba2c724657ba672f66ab9bf1725415fba4",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d3u01nea8ddnjqx2aev",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00738",
"moleculeId": "hvulu95pbppkftvnex8o7qi1",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hvulu95pbppkftvnex8o7qi1",
"inchikey": "OBRCBIWWZHOAFX-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccccc3OC(F)(F)F)n2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0d3v01nia8ddo27ay13a",
"routeId": "cmisc0d3u01nha8ddhy8qemj3",
"moleculeId": "hvulu95pbppkftvnex8o7qi1",
"parentId": null,
"reactionStepId": "pfzdtjn9uydvy1q6isvba4tz",
"isLeaf": false,
"molecule": {
"id": "hvulu95pbppkftvnex8o7qi1",
"inchikey": "OBRCBIWWZHOAFX-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccccc3OC(F)(F)F)n2)c1"
},
"reactionStep": {
"id": "pfzdtjn9uydvy1q6isvba4tz",
"reactionHash": "10b86760ae736cd4ccebe077d11b139586f80e1a8da2ffe44a541d2f03181d2a",
"template": null,
"metadata": "{\"ID\":\"US20140045852A1;0656;1486381\",\"rsmi\":\"Cl[c:16]1[n:15][cH:14][n:13][c:12]([NH:11][c:10]2[cH:9][cH:8][cH:7][c:6]([CH2:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:29]2)[n:28]1.OB(O)[c:17]1[c:18]([O:19][C:20]([F:21])([F:22])[F:23])[cH:24][cH:25][cH:26][cH:27]1>>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[cH:7][cH:8][cH:9][c:10]([NH:11][c:12]2[n:13][cH:14][n:15][c:16](-[c:17]3[c:18]([O:19][C:20]([F:21])([F:22])[F:23])[cH:24][cH:25][cH:26][cH:27]3)[n:28]2)[cH:29]1\"}"
},
"children": [
{
"id": "cmisc0d3v01nja8ddp998yozl",
"routeId": "cmisc0d3u01nha8ddhy8qemj3",
"moleculeId": "okl1412926ocgkzq0n9ejt64",
"parentId": "cmisc0d3v01nia8ddo27ay13a",
"reactionStepId": "yrrn7xh5x8pmkprqcwwehond",
"isLeaf": false,
"molecule": {
"id": "okl1412926ocgkzq0n9ejt64",
"inchikey": "MQUXVJOIFGANRK-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cccc(Nc2ncnc(Cl)n2)c1"
},
"reactionStep": {
"id": "yrrn7xh5x8pmkprqcwwehond",
"reactionHash": "2069346961c266399ea8687bef22996fef8045fdfa82ca55344eb50b275c1300",
"template": null,
"metadata": "{\"ID\":\"US20140045852A1;0637;1486375\",\"rsmi\":\"Cl[c:12]1[n:13][cH:14][n:15][c:16]([Cl:17])[n:18]1.[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[cH:7][cH:8][cH:9][c:10]([NH2:11])[cH:19]1>C1CCOC1.CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[cH:7][cH:8][cH:9][c:10]([NH:11][c:12]2[n:13][cH:14][n:15][c:16]([Cl:17])[n:18]2)[cH:19]1\"}"
},
"children": [
{
"id": "cmisc0d3v01nla8ddly9ieb5k",
"routeId": "cmisc0d3u01nha8ddhy8qemj3",
"moleculeId": "a81jl58kc08t0khjqdnw5rsv",
"parentId": "cmisc0d3v01nja8ddp998yozl",
"reactionStepId": "kcxfarfuub655n5gbf5c33eq",
"isLeaf": false,
"molecule": {
"id": "a81jl58kc08t0khjqdnw5rsv",
"inchikey": "GECSZAKQFLIPNJ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cccc(N)c1"
},
"reactionStep": {
"id": "kcxfarfuub655n5gbf5c33eq",
"reactionHash": "51a1e4af45ba4f46ad98cb1ba80ff0aa124edacee3b3d9e16241f3ba75ea3bcb",
"template": null,
"metadata": "{\"ID\":\"US20140045852A1;0634;1486374\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[cH:9][cH:8][cH:7][c:6]([CH2:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:12]1>C1CCOC1.Cl.Cl.Cl.Cl.[Na+].O.[Ti+3]>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[cH:7][cH:8][cH:9][c:10]([NH2:11])[cH:12]1\"}"
},
"children": [
{
"id": "cmisc0d3v01nna8ddtmtpmysx",
"routeId": "cmisc0d3u01nha8ddhy8qemj3",
"moleculeId": "euvrfy530mjyqm9qrjjmscru",
"parentId": "cmisc0d3v01nla8ddly9ieb5k",
"reactionStepId": "wu78ou0td3cxorvh54d2havw",
"isLeaf": false,
"molecule": {
"id": "euvrfy530mjyqm9qrjjmscru",
"inchikey": "NDFOSCHZAAFGGU-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cccc([N+](=O)[O-])c1"
},
"reactionStep": {
"id": "wu78ou0td3cxorvh54d2havw",
"reactionHash": "4d7531a11b957622808dc4427345fbd8741391949f1ce081847d044e38d795aa",
"template": null,
"metadata": "{\"ID\":\"US20140045852A1;0631;1486373\",\"rsmi\":\"Clc1cccc(C(O[OH:3])=[O:4])c1.[CH3:1][S:2][CH2:5][c:6]1[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13][cH:14]1>ClCCl.O.O=C(O)O.[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc0d3v01noa8ddwjjsptk1",
"routeId": "cmisc0d3u01nha8ddhy8qemj3",
"moleculeId": "olenk8peqnc7vge4ssfq6du6",
"parentId": "cmisc0d3v01nna8ddtmtpmysx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "olenk8peqnc7vge4ssfq6du6",
"inchikey": "RVUYCFUSWBGCKF-UHFFFAOYSA-N",
"smiles": "CSCc1cccc([N+](=O)[O-])c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d3v01npa8ddlqzz0nqz",
"routeId": "cmisc0d3u01nha8ddhy8qemj3",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisc0d3v01nna8ddtmtpmysx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0d3v01nma8ddep0mk34y",
"routeId": "cmisc0d3u01nha8ddhy8qemj3",
"moleculeId": "om6buop6zi4x7dsgp8pug6gh",
"parentId": "cmisc0d3v01nja8ddp998yozl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "om6buop6zi4x7dsgp8pug6gh",
"inchikey": "OMRXVBREYFZQHU-UHFFFAOYSA-N",
"smiles": "Clc1ncnc(Cl)n1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0d3v01nka8ddqxtph5tg",
"routeId": "cmisc0d3u01nha8ddhy8qemj3",
"moleculeId": "qup2b5f5yu6eme9np0tdxpo4",
"parentId": "cmisc0d3v01nia8ddo27ay13a",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qup2b5f5yu6eme9np0tdxpo4",
"inchikey": "AIJCNTOYZPKURP-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1OC(F)(F)F"
},
"reactionStep": null,
"children": []
}
]
}
}