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 Content Hash
eb0ed5fc3d343958b5cb149be4a7a20be8edfab64ebc3e5c52d33b359ca7da13
Route Signature
09f42c03151edcc14916659e3fcf195c66d608169558812dcef92861119e688f
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ch02mq19ddi9ylgbb0",
"signature": "09f42c03151edcc14916659e3fcf195c66d608169558812dcef92861119e688f",
"contentHash": "eb0ed5fc3d343958b5cb149be4a7a20be8edfab64ebc3e5c52d33b359ca7da13",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00cg02mp19ddxxjvwvwq",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"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": 1
},
"rootNode": {
"id": "cmisc00ch02mr19ddizxtbecg",
"routeId": "cmisc00ch02mq19ddi9ylgbb0",
"moleculeId": "hvulu95pbppkftvnex8o7qi1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"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\"}",
"molecule": {
"id": "hvulu95pbppkftvnex8o7qi1",
"inchikey": "OBRCBIWWZHOAFX-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccccc3OC(F)(F)F)n2)c1"
},
"children": [
{
"id": "cmisc00ch02ms19ddsi08c69r",
"routeId": "cmisc00ch02mq19ddi9ylgbb0",
"moleculeId": "okl1412926ocgkzq0n9ejt64",
"parentId": "cmisc00ch02mr19ddizxtbecg",
"isLeaf": false,
"reactionHash": null,
"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\"}",
"molecule": {
"id": "okl1412926ocgkzq0n9ejt64",
"inchikey": "MQUXVJOIFGANRK-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cccc(Nc2ncnc(Cl)n2)c1"
},
"children": [
{
"id": "cmisc00ch02mu19dd85fxxdp3",
"routeId": "cmisc00ch02mq19ddi9ylgbb0",
"moleculeId": "a81jl58kc08t0khjqdnw5rsv",
"parentId": "cmisc00ch02ms19ddsi08c69r",
"isLeaf": false,
"reactionHash": null,
"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\"}",
"molecule": {
"id": "a81jl58kc08t0khjqdnw5rsv",
"inchikey": "GECSZAKQFLIPNJ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cccc(N)c1"
},
"children": [
{
"id": "cmisc00ci02mw19ddrxrnxpqi",
"routeId": "cmisc00ch02mq19ddi9ylgbb0",
"moleculeId": "euvrfy530mjyqm9qrjjmscru",
"parentId": "cmisc00ch02mu19dd85fxxdp3",
"isLeaf": false,
"reactionHash": null,
"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\"}",
"molecule": {
"id": "euvrfy530mjyqm9qrjjmscru",
"inchikey": "NDFOSCHZAAFGGU-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cccc([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc00ci02mx19ddyohkmpsr",
"routeId": "cmisc00ch02mq19ddi9ylgbb0",
"moleculeId": "olenk8peqnc7vge4ssfq6du6",
"parentId": "cmisc00ci02mw19ddrxrnxpqi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140045852A1;0628;1486372\",\"rsmi\":\"Cl[CH2:3][c:4]1[cH:5][c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][cH:12]1.[CH3:1][SH:2]>CCO.[Na+]>[CH3:1][S:2][CH2:3][c:4]1[cH:5][c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "olenk8peqnc7vge4ssfq6du6",
"inchikey": "RVUYCFUSWBGCKF-UHFFFAOYSA-N",
"smiles": "CSCc1cccc([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc00ci02mz19dd3o5a6k0s",
"routeId": "cmisc00ch02mq19ddi9ylgbb0",
"moleculeId": "gzrtyhv3taxj4o560npyiupv",
"parentId": "cmisc00ci02mx19ddyohkmpsr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gzrtyhv3taxj4o560npyiupv",
"inchikey": "LSDPWZHWYPCBBB-UHFFFAOYSA-N",
"smiles": "CS"
},
"children": []
},
{
"id": "cmisc00ci02n019ddq6lvm0ai",
"routeId": "cmisc00ch02mq19ddi9ylgbb0",
"moleculeId": "e2ptzu0v0gbctec5aaz3vpgm",
"parentId": "cmisc00ci02mx19ddyohkmpsr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e2ptzu0v0gbctec5aaz3vpgm",
"inchikey": "APGGSERFJKEWFG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc(CCl)c1"
},
"children": []
}
]
},
{
"id": "cmisc00ci02my19dddlzt8t64",
"routeId": "cmisc00ch02mq19ddi9ylgbb0",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisc00ci02mw19ddrxrnxpqi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00ch02mv19ddk8xrjgy9",
"routeId": "cmisc00ch02mq19ddi9ylgbb0",
"moleculeId": "om6buop6zi4x7dsgp8pug6gh",
"parentId": "cmisc00ch02ms19ddsi08c69r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "om6buop6zi4x7dsgp8pug6gh",
"inchikey": "OMRXVBREYFZQHU-UHFFFAOYSA-N",
"smiles": "Clc1ncnc(Cl)n1"
},
"children": []
}
]
},
{
"id": "cmisc00ch02mt19ddojf31nvu",
"routeId": "cmisc00ch02mq19ddi9ylgbb0",
"moleculeId": "qup2b5f5yu6eme9np0tdxpo4",
"parentId": "cmisc00ch02mr19ddizxtbecg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qup2b5f5yu6eme9np0tdxpo4",
"inchikey": "AIJCNTOYZPKURP-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1OC(F)(F)F"
},
"children": []
}
]
}
}