Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCCCCCc1noc(-c2ccc(CNCc3csc4ccccc34)cc2)n1
InChiKey
IRICNAFRCFVEIS-UHFFFAOYSA-N
Route Content Hash
486d5049cc9e63681e355ed59583f1b87991e12841016613ce534545ba4ebd08
Route Signature
3986757218bbfb59a9bf233e44d8ba52c7bf750680e2498c9a5de08e3c63becd
Synthesis route with 3 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzztl00mf19ddoan5h99x",
"signature": "3986757218bbfb59a9bf233e44d8ba52c7bf750680e2498c9a5de08e3c63becd",
"contentHash": "486d5049cc9e63681e355ed59583f1b87991e12841016613ce534545ba4ebd08",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzztl00me19ddedn0lr7d",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04786",
"moleculeId": "hvca72cryp5llsf7z2c05efe",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hvca72cryp5llsf7z2c05efe",
"inchikey": "IRICNAFRCFVEIS-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCc1noc(-c2ccc(CNCc3csc4ccccc34)cc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzztm00mg19dd7njr53bk",
"routeId": "cmisbzztl00mf19ddoan5h99x",
"moleculeId": "hvca72cryp5llsf7z2c05efe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07592477B2;0924;927402\",\"rsmi\":\"O=[CH:20][c:19]1[cH:18][cH:17][c:16](-[c:15]2[o:14][n:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:34]2)[cH:33][cH:32]1.[NH2:21][CH2:22][c:23]1[cH:24][s:25][c:26]2[c:27]1[cH:28][cH:29][cH:30][cH:31]2>>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[n:13][o:14][c:15](-[c:16]2[cH:17][cH:18][c:19]([CH2:20][NH:21][CH2:22][c:23]3[cH:24][s:25][c:26]4[c:27]3[cH:28][cH:29][cH:30][cH:31]4)[cH:32][cH:33]2)[n:34]1\"}",
"molecule": {
"id": "hvca72cryp5llsf7z2c05efe",
"inchikey": "IRICNAFRCFVEIS-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCc1noc(-c2ccc(CNCc3csc4ccccc34)cc2)n1"
},
"children": [
{
"id": "cmisbzztn00mh19ddxfwbe4qw",
"routeId": "cmisbzztl00mf19ddoan5h99x",
"moleculeId": "ojtv5k0w8kimphu1bu8me2gp",
"parentId": "cmisbzztm00mg19dd7njr53bk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07592477B2;0688;927336\",\"rsmi\":\"O=[C:15](O)[c:16]1[cH:17][cH:18][c:19]([CH:20]=[O:21])[cH:22][cH:23]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C:12]([NH:13][OH:14])=[NH:24]>CC(C)N=C=NC(C)C.ClCCl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[n:13][o:14][c:15](-[c:16]2[cH:17][cH:18][c:19]([CH:20]=[O:21])[cH:22][cH:23]2)[n:24]1\"}",
"molecule": {
"id": "ojtv5k0w8kimphu1bu8me2gp",
"inchikey": "VCFLPOJFYNGRPS-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCc1noc(-c2ccc(C=O)cc2)n1"
},
"children": [
{
"id": "cmisbzzto00mj19dda0bzcqu7",
"routeId": "cmisbzztl00mf19ddoan5h99x",
"moleculeId": "wksejfgbcw5lzym859g1z5ga",
"parentId": "cmisbzztn00mh19ddxfwbe4qw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07592477B2;0281;927261\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C:12]#[N:13].[NH2:14][OH:15]>CCO>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C:12](=[NH:13])[NH:14][OH:15]\"}",
"molecule": {
"id": "wksejfgbcw5lzym859g1z5ga",
"inchikey": "KVACUYQANHDHQF-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCC(=N)NO"
},
"children": [
{
"id": "cmisbzzto00ml19ddcigvze9s",
"routeId": "cmisbzztl00mf19ddoan5h99x",
"moleculeId": "usknx24xv2l4maqokitn2u2v",
"parentId": "cmisbzzto00mj19dda0bzcqu7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "usknx24xv2l4maqokitn2u2v",
"inchikey": "VXCUURYYWGCLIH-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCC#N"
},
"children": []
},
{
"id": "cmisbzzto00mm19ddgb26u4id",
"routeId": "cmisbzztl00mf19ddoan5h99x",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzzto00mj19dda0bzcqu7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
},
{
"id": "cmisbzzto00mk19ddj9vxaik1",
"routeId": "cmisbzztl00mf19ddoan5h99x",
"moleculeId": "jwqranxd0z0zu4gw3iqaw23e",
"parentId": "cmisbzztn00mh19ddxfwbe4qw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jwqranxd0z0zu4gw3iqaw23e",
"inchikey": "GOUHYARYYWKXHS-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(C(=O)O)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzzto00mi19dd90e978mr",
"routeId": "cmisbzztl00mf19ddoan5h99x",
"moleculeId": "fns8sf1n4qtbaay8xm2xca4y",
"parentId": "cmisbzztm00mg19dd7njr53bk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fns8sf1n4qtbaay8xm2xca4y",
"inchikey": "WHTPXNOFEHTZAD-UHFFFAOYSA-N",
"smiles": "NCc1csc2ccccc12"
},
"children": []
}
]
}
}