Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1[nH]c(=S)n(-c2cc(Cl)cc(Cl)c2)c2nc[nH]c12
InChiKey
ZROZMNUJJBQHOZ-UHFFFAOYSA-N
Route Content Hash
8a870f87f5faa9b8d9f63c94038d9aa865a601ffbc299aecfb56c751fee7ae0f
Route Signature
26b7ad88f755658014e70c6026b00b784cf0675c543be061755042a7d8e4299f
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc002g01jb19ddt748ceb9",
"signature": "26b7ad88f755658014e70c6026b00b784cf0675c543be061755042a7d8e4299f",
"contentHash": "8a870f87f5faa9b8d9f63c94038d9aa865a601ffbc299aecfb56c751fee7ae0f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc002g01ja19dd9lnf54vp",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01586",
"moleculeId": "tvrpjhlv93e4i69zkcfxa0gv",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tvrpjhlv93e4i69zkcfxa0gv",
"inchikey": "ZROZMNUJJBQHOZ-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c(=S)n(-c2cc(Cl)cc(Cl)c2)c2nc[nH]c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc002h01jc19dd5ddjooq0",
"routeId": "cmisc002g01jb19ddt748ceb9",
"moleculeId": "tvrpjhlv93e4i69zkcfxa0gv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090286813A1;0152;793691\",\"rsmi\":\"O=[CH:18]O.[O:1]=[c:2]1[nH:3][c:4](=[S:5])[n:6](-[c:7]2[cH:8][c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14]2)[c:15]([NH2:19])[c:16]1[NH2:17]>>[O:1]=[c:2]1[nH:3][c:4](=[S:5])[n:6](-[c:7]2[cH:8][c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14]2)[c:15]2[c:16]1[nH:17][cH:18][n:19]2\"}",
"molecule": {
"id": "tvrpjhlv93e4i69zkcfxa0gv",
"inchikey": "ZROZMNUJJBQHOZ-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c(=S)n(-c2cc(Cl)cc(Cl)c2)c2nc[nH]c12"
},
"children": [
{
"id": "cmisc002h01jd19ddcvr0ry96",
"routeId": "cmisc002g01jb19ddt748ceb9",
"moleculeId": "hm7oq54chq3vg8ga4garn3ia",
"parentId": "cmisc002h01jc19dd5ddjooq0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090286813A1;0150;793690\",\"rsmi\":\"O=[N:1][c:2]1[c:3]([NH2:4])[n:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][c:11]([Cl:12])[cH:13]2)[c:14](=[S:15])[nH:16][c:17]1=[O:18]>N.O.O=S(=O)(O)O.O=S(O)S(=O)O.[Na+].[Na+]>[NH2:1][c:2]1[c:3]([NH2:4])[n:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][c:11]([Cl:12])[cH:13]2)[c:14](=[S:15])[nH:16][c:17]1=[O:18]\"}",
"molecule": {
"id": "hm7oq54chq3vg8ga4garn3ia",
"inchikey": "UPFPHOJOLMCCPI-UHFFFAOYSA-N",
"smiles": "Nc1c(N)n(-c2cc(Cl)cc(Cl)c2)c(=S)[nH]c1=O"
},
"children": [
{
"id": "cmisc002h01jf19ddojn7ljtd",
"routeId": "cmisc002g01jb19ddt748ceb9",
"moleculeId": "pumu4rkjsayfa0995izkhm18",
"parentId": "cmisc002h01jd19ddcvr0ry96",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090286813A1;0148;793689\",\"rsmi\":\"[NH2:1][c:2]1[cH:3][c:6](=[O:7])[nH:8][c:9](=[S:10])[n:11]1-[c:12]1[cH:13][c:14]([Cl:15])[cH:16][c:17]([Cl:18])[cH:19]1.O[N:4]=[O:5]>CC(=O)O.O.[Na+]>[NH2:1][c:2]1[c:3]([N:4]=[O:5])[c:6](=[O:7])[nH:8][c:9](=[S:10])[n:11]1-[c:12]1[cH:13][c:14]([Cl:15])[cH:16][c:17]([Cl:18])[cH:19]1\"}",
"molecule": {
"id": "pumu4rkjsayfa0995izkhm18",
"inchikey": "LDGBVCFYXHPSTP-UHFFFAOYSA-N",
"smiles": "Nc1c(N=O)c(=O)[nH]c(=S)n1-c1cc(Cl)cc(Cl)c1"
},
"children": [
{
"id": "cmisc002h01jg19ddp75aha6x",
"routeId": "cmisc002g01jb19ddt748ceb9",
"moleculeId": "v0it8l0ytwoaf66dkdoxj4eh",
"parentId": "cmisc002h01jf19ddojn7ljtd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090286813A1;0146;793688\",\"rsmi\":\"CCO[C:4]([CH2:3][C:2]#[N:1])=[O:5].[NH2:6][C:7](=[S:8])[NH:9][c:10]1[cH:11][c:12]([Cl:13])[cH:14][c:15]([Cl:16])[cH:17]1>CCO.CCO.O.O=S(=O)(O)O.[Na+]>[NH2:1][c:2]1[cH:3][c:4](=[O:5])[nH:6][c:7](=[S:8])[n:9]1-[c:10]1[cH:11][c:12]([Cl:13])[cH:14][c:15]([Cl:16])[cH:17]1\"}",
"molecule": {
"id": "v0it8l0ytwoaf66dkdoxj4eh",
"inchikey": "MBBLLBUROKJION-UHFFFAOYSA-N",
"smiles": "Nc1cc(=O)[nH]c(=S)n1-c1cc(Cl)cc(Cl)c1"
},
"children": [
{
"id": "cmisc002h01ji19ddgwkk6okj",
"routeId": "cmisc002g01jb19ddt748ceb9",
"moleculeId": "koiesb8fbuvdg3vcehy2qaba",
"parentId": "cmisc002h01jg19ddp75aha6x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "koiesb8fbuvdg3vcehy2qaba",
"inchikey": "ZIUSEGSNTOUIPT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC#N"
},
"children": []
},
{
"id": "cmisc002h01jj19ddn9sbosro",
"routeId": "cmisc002g01jb19ddt748ceb9",
"moleculeId": "hmlgv5xmmkl1jke6mg5mqkod",
"parentId": "cmisc002h01jg19ddp75aha6x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hmlgv5xmmkl1jke6mg5mqkod",
"inchikey": "BNJARXOEVLYKDN-UHFFFAOYSA-N",
"smiles": "N=C(S)Nc1cc(Cl)cc(Cl)c1"
},
"children": []
}
]
},
{
"id": "cmisc002h01jh19dduwfljxw1",
"routeId": "cmisc002g01jb19ddt748ceb9",
"moleculeId": "eim8uhc81su40lvbk2d1krnl",
"parentId": "cmisc002h01jf19ddojn7ljtd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eim8uhc81su40lvbk2d1krnl",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
"children": []
}
]
}
]
},
{
"id": "cmisc002h01je19ddioyvnwys",
"routeId": "cmisc002g01jb19ddt748ceb9",
"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisc002h01jc19dd5ddjooq0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyeojncnbz3zhmr7p10rfdd4",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"children": []
}
]
}
}