Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cnc(CN(CCCCNC(=O)OC(C)(C)C)Cc2ncccc2-c2ccccc2)c(C)c1
InChiKey
IYWUICKQANCBNA-UHFFFAOYSA-N
Route Content Hash
1a79c3ba45452572c49f92fb940d30e111f95f63f7d56f3819771cc4f2205a80
Route Signature
aaba11524b8fe9104886d1870b7f0b7263cb62bede7e7dccca051305d5dee0e0
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07oi00jb5iddt4hey0ng",
"signature": "aaba11524b8fe9104886d1870b7f0b7263cb62bede7e7dccca051305d5dee0e0",
"contentHash": "1a79c3ba45452572c49f92fb940d30e111f95f63f7d56f3819771cc4f2205a80",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07oi00ja5idd1j68ts1u",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07375",
"moleculeId": "stxuiwkoipum1aikiczig15o",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "stxuiwkoipum1aikiczig15o",
"inchikey": "IYWUICKQANCBNA-UHFFFAOYSA-N",
"smiles": "Cc1cnc(CN(CCCCNC(=O)OC(C)(C)C)Cc2ncccc2-c2ccccc2)c(C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07oj00jc5iddncuuhcwj",
"routeId": "cmisc07oi00jb5iddt4hey0ng",
"moleculeId": "stxuiwkoipum1aikiczig15o",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040209921A1;1066;199599\",\"rsmi\":\"O=[CH:6][c:5]1[n:4][cH:3][c:2]([CH3:1])[cH:35][c:33]1[CH3:34].[NH:7]([CH2:8][CH2:9][CH2:10][CH2:11][NH:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][c:21]1[n:22][cH:23][cH:24][cH:25][c:26]1-[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1>CC(=O)OB(OC(C)=O)OC(C)=O.[Na+]>[CH3:1][c:2]1[cH:3][n:4][c:5]([CH2:6][N:7]([CH2:8][CH2:9][CH2:10][CH2:11][NH:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][c:21]2[n:22][cH:23][cH:24][cH:25][c:26]2-[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[c:33]([CH3:34])[cH:35]1\"}",
"molecule": {
"id": "stxuiwkoipum1aikiczig15o",
"inchikey": "IYWUICKQANCBNA-UHFFFAOYSA-N",
"smiles": "Cc1cnc(CN(CCCCNC(=O)OC(C)(C)C)Cc2ncccc2-c2ccccc2)c(C)c1"
},
"children": [
{
"id": "cmisc07oj00jd5iddhasuyxdu",
"routeId": "cmisc07oi00jb5iddt4hey0ng",
"moleculeId": "nwbi4g928batc5d33gr7wmzz",
"parentId": "cmisc07oj00jc5iddncuuhcwj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040209921A1;1065;199598\",\"rsmi\":\"O=[CH:14][c:15]1[n:16][cH:17][cH:18][cH:19][c:20]1-[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][CH2:11][CH2:12][NH2:13]>CO.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][CH2:11][CH2:12][NH:13][CH2:14][c:15]1[n:16][cH:17][cH:18][cH:19][c:20]1-[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "nwbi4g928batc5d33gr7wmzz",
"inchikey": "BRMDKVPBLMSCNA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCCCNCc1ncccc1-c1ccccc1"
},
"children": [
{
"id": "cmisc07oj00jf5idd4eqbqsbi",
"routeId": "cmisc07oi00jb5iddt4hey0ng",
"moleculeId": "jtpdbiszjxywjv5pxpuu8y2f",
"parentId": "cmisc07oj00jd5iddhasuyxdu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jtpdbiszjxywjv5pxpuu8y2f",
"inchikey": "ZFQWJXFJJZUVPI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCCCN"
},
"children": []
},
{
"id": "cmisc07oj00jg5iddjdz0nzlc",
"routeId": "cmisc07oi00jb5iddt4hey0ng",
"moleculeId": "kac9m1udmv2ncgodlw14s6ra",
"parentId": "cmisc07oj00jd5iddhasuyxdu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kac9m1udmv2ncgodlw14s6ra",
"inchikey": "SQLOVHBDMDXZPP-UHFFFAOYSA-N",
"smiles": "O=Cc1ncccc1-c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc07oj00je5iddr625g6ke",
"routeId": "cmisc07oi00jb5iddt4hey0ng",
"moleculeId": "biy2jqi9797q6zoasizrm3rw",
"parentId": "cmisc07oj00jc5iddncuuhcwj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040209921A1;0271;199478\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][n:4][c:5]([CH2:6][OH:7])[c:8]([CH3:9])[cH:10]1>CCCCCC.CCOC(C)=O.ClCCl.O=[Mn]=O>[CH3:1][c:2]1[cH:3][n:4][c:5]([CH:6]=[O:7])[c:8]([CH3:9])[cH:10]1\"}",
"molecule": {
"id": "biy2jqi9797q6zoasizrm3rw",
"inchikey": "BYDYILQCRDXHLB-UHFFFAOYSA-N",
"smiles": "Cc1cnc(C=O)c(C)c1"
},
"children": [
{
"id": "cmisc07oj00jh5idd9btypluc",
"routeId": "cmisc07oi00jb5iddt4hey0ng",
"moleculeId": "k1nb9jwtsn7vqee1o83uig09",
"parentId": "cmisc07oj00je5iddr625g6ke",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k1nb9jwtsn7vqee1o83uig09",
"inchikey": "BBUQQGMZGGFKDP-UHFFFAOYSA-N",
"smiles": "Cc1cnc(CO)c(C)c1"
},
"children": []
}
]
}
]
}
}