Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(Nc2c(C#N)cnc3sc(-c4cccc(CN(C)C)c4)cc23)ccc2[nH]ccc12
InChiKey
CSCOHEYTBLBQMG-UHFFFAOYSA-N
Route Content Hash
3ccebd90412f3f5e7a027dc4ec955eb3f834eab74efb2b329fa3cf6e11a8096d
Route Signature
53c8a17415efcd2ae1b9cd099f9a14d4035b0745e0bbc1fe819ddbd04df854bf
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzyw016419ddrjnf8ldf",
"signature": "53c8a17415efcd2ae1b9cd099f9a14d4035b0745e0bbc1fe819ddbd04df854bf",
"contentHash": "3ccebd90412f3f5e7a027dc4ec955eb3f834eab74efb2b329fa3cf6e11a8096d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzyw016319dd1jftppl9",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-05940",
"moleculeId": "rmf5x7xfyb7s4286j7y2uc8n",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rmf5x7xfyb7s4286j7y2uc8n",
"inchikey": "CSCOHEYTBLBQMG-UHFFFAOYSA-N",
"smiles": "Cc1c(Nc2c(C#N)cnc3sc(-c4cccc(CN(C)C)c4)cc23)ccc2[nH]ccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzyx016519ddatg0g34d",
"routeId": "cmisbzzyw016419ddrjnf8ldf",
"moleculeId": "rmf5x7xfyb7s4286j7y2uc8n",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070082880A1;0186;447933\",\"rsmi\":\"Cl[c:12]1[c:13]2[cH:14][c:15](-[c:16]3[cH:17][c:18]([CH2:19][N:20]([CH3:21])[CH3:22])[cH:23][cH:24][cH:25]3)[s:26][c:27]2[n:28][cH:29][c:30]1[C:31]#[N:32].[CH3:1][c:2]1[c:3]2[cH:4][cH:5][nH:6][c:7]2[cH:8][cH:9][c:10]1[NH2:11]>CCOCCO>[CH3:1][c:2]1[c:3]2[cH:4][cH:5][nH:6][c:7]2[cH:8][cH:9][c:10]1[NH:11][c:12]1[c:13]2[cH:14][c:15](-[c:16]3[cH:17][c:18]([CH2:19][N:20]([CH3:21])[CH3:22])[cH:23][cH:24][cH:25]3)[s:26][c:27]2[n:28][cH:29][c:30]1[C:31]#[N:32]\"}",
"molecule": {
"id": "rmf5x7xfyb7s4286j7y2uc8n",
"inchikey": "CSCOHEYTBLBQMG-UHFFFAOYSA-N",
"smiles": "Cc1c(Nc2c(C#N)cnc3sc(-c4cccc(CN(C)C)c4)cc23)ccc2[nH]ccc12"
},
"children": [
{
"id": "cmisbzzyx016619ddlis33pe7",
"routeId": "cmisbzzyw016419ddrjnf8ldf",
"moleculeId": "lrbbakpcshnf9wpqjwbe1qrr",
"parentId": "cmisbzzyx016519ddatg0g34d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070082880A1;0185;447932\",\"rsmi\":\"O=[CH:4][c:5]1[cH:6][cH:7][cH:8][c:9](-[c:10]2[cH:11][c:12]3[c:13]([Cl:14])[c:15]([C:16]#[N:17])[cH:18][n:19][c:20]3[s:21]2)[cH:22]1.[CH3:1][NH:2][CH3:3]>C1CCOC1.CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.CN(C)C=O.ClCCl.[Na+]>[CH3:1][N:2]([CH3:3])[CH2:4][c:5]1[cH:6][cH:7][cH:8][c:9](-[c:10]2[cH:11][c:12]3[c:13]([Cl:14])[c:15]([C:16]#[N:17])[cH:18][n:19][c:20]3[s:21]2)[cH:22]1\"}",
"molecule": {
"id": "lrbbakpcshnf9wpqjwbe1qrr",
"inchikey": "SRSIESHCYRDYLB-UHFFFAOYSA-N",
"smiles": "CN(C)Cc1cccc(-c2cc3c(Cl)c(C#N)cnc3s2)c1"
},
"children": [
{
"id": "cmisbzzyx016819ddz28d3nx7",
"routeId": "cmisbzzyw016419ddrjnf8ldf",
"moleculeId": "ac0rh1ixvg9pvhnkqh15ypzp",
"parentId": "cmisbzzyx016619ddlis33pe7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ac0rh1ixvg9pvhnkqh15ypzp",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"children": []
},
{
"id": "cmisbzzyx016919ddr5rqkpsg",
"routeId": "cmisbzzyw016419ddrjnf8ldf",
"moleculeId": "mrg1nesn6cgpoeohf2rm8gbp",
"parentId": "cmisbzzyx016619ddlis33pe7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070082880A1;0184;447931\",\"rsmi\":\"I[c:8]1[s:7][c:6]2[n:5][cH:4][c:3]([C:2]#[N:1])[c:19]([Cl:20])[c:18]2[cH:17]1.OB(O)[c:9]1[cH:10][c:11]([CH:12]=[O:13])[cH:14][cH:15][cH:16]1>COCCOC.O=C(O)O.[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[N:1]#[C:2][c:3]1[cH:4][n:5][c:6]2[s:7][c:8](-[c:9]3[cH:10][c:11]([CH:12]=[O:13])[cH:14][cH:15][cH:16]3)[cH:17][c:18]2[c:19]1[Cl:20]\"}",
"molecule": {
"id": "mrg1nesn6cgpoeohf2rm8gbp",
"inchikey": "XNQQYAILZCAHCW-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc2sc(-c3cccc(C=O)c3)cc2c1Cl"
},
"children": [
{
"id": "cmisbzzyx016a19ddu7uep2up",
"routeId": "cmisbzzyw016419ddrjnf8ldf",
"moleculeId": "hf04pucnma9hh2imdyo2c0ye",
"parentId": "cmisbzzyx016919ddr5rqkpsg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hf04pucnma9hh2imdyo2c0ye",
"inchikey": "MDKJXFBGCCSYKK-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc2sc(I)cc2c1Cl"
},
"children": []
},
{
"id": "cmisbzzyx016b19dd0sjx17ut",
"routeId": "cmisbzzyw016419ddrjnf8ldf",
"moleculeId": "b3rsotwos4ynx8g8gz79zz6x",
"parentId": "cmisbzzyx016919ddr5rqkpsg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3rsotwos4ynx8g8gz79zz6x",
"inchikey": "HJBGZJMKTOMQRR-UHFFFAOYSA-N",
"smiles": "O=Cc1cccc(B(O)O)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzyx016719ddg74bpyxd",
"routeId": "cmisbzzyw016419ddrjnf8ldf",
"moleculeId": "cgbh96oy24b1kctzqyzepo90",
"parentId": "cmisbzzyx016519ddatg0g34d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cgbh96oy24b1kctzqyzepo90",
"inchikey": "LLUMZCODEQVYRF-UHFFFAOYSA-N",
"smiles": "Cc1c(N)ccc2[nH]ccc12"
},
"children": []
}
]
}
}