Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1
InChiKey
FUMOEUYHHCZLLV-UHFFFAOYSA-N
Route Content Hash
7c320449429a3168032da8bea4fa226eac5ac386afef8ea7e74de457c26265ed
Route Signature
6e788d6216aa53c87cc5d0f595fbfea0ebc3acd20d4814cae97ab2f6b3dc48f2
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": "cmisc00g9032c19ddyec4cpkz",
"signature": "6e788d6216aa53c87cc5d0f595fbfea0ebc3acd20d4814cae97ab2f6b3dc48f2",
"contentHash": "7c320449429a3168032da8bea4fa226eac5ac386afef8ea7e74de457c26265ed",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d6c01z0a8ddwkn9zhkn",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01859",
"moleculeId": "k74zbgbnn3ralmzmvs109ayb",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "k74zbgbnn3ralmzmvs109ayb",
"inchikey": "FUMOEUYHHCZLLV-UHFFFAOYSA-N",
"smiles": "COCCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ga032d19dd8ydlz40f",
"routeId": "cmisc00g9032c19ddyec4cpkz",
"moleculeId": "k74zbgbnn3ralmzmvs109ayb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05998445;;458209\",\"rsmi\":\"Cl[CH2:11][c:10]1[cH:9][c:8]([O:7][CH2:6][CH2:5][CH2:4][CH2:3][O:2][CH3:1])[cH:24][cH:23][n:22]1.[SH:12][c:13]1[n:14][c:15]2[c:16]([cH:17][cH:18][cH:19][cH:20]2)[nH:21]1>CCO.[Na+].O>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][c:8]1[cH:9][c:10]([CH2:11][S:12][c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18][cH:19][cH:20]3)[nH:21]2)[n:22][cH:23][cH:24]1\"}",
"molecule": {
"id": "k74zbgbnn3ralmzmvs109ayb",
"inchikey": "FUMOEUYHHCZLLV-UHFFFAOYSA-N",
"smiles": "COCCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1"
},
"children": [
{
"id": "cmisc00ga032e19ddsb9w3z56",
"routeId": "cmisc00g9032c19ddyec4cpkz",
"moleculeId": "lfsh6awpno2cvm94slrmh63s",
"parentId": "cmisc00ga032d19dd8ydlz40f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05998445;;458213\",\"rsmi\":\"O=S(Cl)[Cl:12].O[CH2:11][c:10]1[cH:9][c:8]([O:7][CH2:6][CH2:5][CH2:4][CH2:3][O:2][CH3:1])[cH:15][cH:14][n:13]1>ClC(Cl)Cl.O=C(O)O.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][c:8]1[cH:9][c:10]([CH2:11][Cl:12])[n:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "lfsh6awpno2cvm94slrmh63s",
"inchikey": "JHLIUVAKAZLIBQ-UHFFFAOYSA-N",
"smiles": "COCCCCOc1ccnc(CCl)c1"
},
"children": [
{
"id": "cmisc00gb032g19dd7hyyji43",
"routeId": "cmisc00g9032c19ddyec4cpkz",
"moleculeId": "ax6rvvfdd7y34i8f6oa95iwp",
"parentId": "cmisc00ga032e19ddsb9w3z56",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05998445;;458214\",\"rsmi\":\"[CH3:1][O:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][c:8]1[cH:9][c:10]([CH3:11])[n+:13]([O-:12])[cH:14][cH:15]1>CC(=O)OC(C)=O>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][c:8]1[cH:9][c:10]([CH2:11][OH:12])[n:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "ax6rvvfdd7y34i8f6oa95iwp",
"inchikey": "BJUGCASNZTVQJD-UHFFFAOYSA-N",
"smiles": "COCCCCOc1ccnc(CO)c1"
},
"children": [
{
"id": "cmisc00gb032i19ddokxwstou",
"routeId": "cmisc00g9032c19ddyec4cpkz",
"moleculeId": "t4q3be20adpukc0t56s5prff",
"parentId": "cmisc00gb032g19dd7hyyji43",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05998445;;458215\",\"rsmi\":\"Cl[c:8]1[cH:9][c:10]([CH3:11])[n+:12]([O-:13])[cH:14][cH:15]1.[CH3:1][O:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7]>CS(C)=O.O.[HH].[Na+]>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][c:8]1[cH:9][c:10]([CH3:11])[n+:12]([O-:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "t4q3be20adpukc0t56s5prff",
"inchikey": "SNNDLURRRIUFPT-UHFFFAOYSA-N",
"smiles": "COCCCCOc1cc[n+]([O-])c(C)c1"
},
"children": [
{
"id": "cmisc00gb032j19ddpyk512k1",
"routeId": "cmisc00g9032c19ddyec4cpkz",
"moleculeId": "fkkv9odlgogsu07syqv4l85h",
"parentId": "cmisc00gb032i19ddokxwstou",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fkkv9odlgogsu07syqv4l85h",
"inchikey": "KOVAQMSVARJMPH-UHFFFAOYSA-N",
"smiles": "COCCCCO"
},
"children": []
},
{
"id": "cmisc00gc032k19ddr2eom3xz",
"routeId": "cmisc00g9032c19ddyec4cpkz",
"moleculeId": "fag1r1jfbqii5kyoipqtxrio",
"parentId": "cmisc00gb032i19ddokxwstou",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05998445;;458219\",\"rsmi\":\"CC(=O)[Cl:8].O=[N+]([O-])[c:7]1[cH:6][cH:5][n+:3]([O-:4])[c:2]([CH3:1])[cH:9]1>O=C(O)O.[Na+].[Na+]>[CH3:1][c:2]1[n+:3]([O-:4])[cH:5][cH:6][c:7]([Cl:8])[cH:9]1\"}",
"molecule": {
"id": "fag1r1jfbqii5kyoipqtxrio",
"inchikey": "GAILJAVYTROIFN-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)cc[n+]1[O-]"
},
"children": [
{
"id": "cmisc00gc032l19ddlyza3n8d",
"routeId": "cmisc00g9032c19ddyec4cpkz",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc00gc032k19ddr2eom3xz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc00gc032m19ddbhnuej02",
"routeId": "cmisc00g9032c19ddyec4cpkz",
"moleculeId": "yf4njlc8szaexc9gooydihtn",
"parentId": "cmisc00gc032k19ddr2eom3xz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yf4njlc8szaexc9gooydihtn",
"inchikey": "FTTIAVRPJGCXAC-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])cc[n+]1[O-]"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00gb032h19ddo2ra1a4m",
"routeId": "cmisc00g9032c19ddyec4cpkz",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc00ga032e19ddsb9w3z56",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc00ga032f19ddysrx8yfq",
"routeId": "cmisc00g9032c19ddyec4cpkz",
"moleculeId": "nr2wj0op2jqftsfe9bebkmrn",
"parentId": "cmisc00ga032d19dd8ydlz40f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nr2wj0op2jqftsfe9bebkmrn",
"inchikey": "YHMYGUUIMTVXNW-UHFFFAOYSA-N",
"smiles": "Sc1nc2ccccc2[nH]1"
},
"children": []
}
]
}
}