Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(S(=O)(=O)n2cc(I)c3c(NCc4ccccc4)nc(Cl)nc32)cc1
InChiKey
YWZYDXVYZYWZJP-UHFFFAOYSA-N
Route Content Hash
c893827aa8a4882496d5752b48758ca2aa95fe9e263d55391a727b2120572bf9
Route Signature
cd830c7d3feacb30ff46449215fef457ef5b226995b9f3f04bbbfc85c3d87d30
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": "cmisc0a78015w7qddwavg7w8i",
"signature": "cd830c7d3feacb30ff46449215fef457ef5b226995b9f3f04bbbfc85c3d87d30",
"contentHash": "c893827aa8a4882496d5752b48758ca2aa95fe9e263d55391a727b2120572bf9",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a77015v7qddsgvw18nm",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02690",
"moleculeId": "aey5e1ygum1rmd07z6es6des",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "aey5e1ygum1rmd07z6es6des",
"inchikey": "YWZYDXVYZYWZJP-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)n2cc(I)c3c(NCc4ccccc4)nc(Cl)nc32)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a78015x7qddm3jt7r53",
"routeId": "cmisc0a78015w7qddwavg7w8i",
"moleculeId": "aey5e1ygum1rmd07z6es6des",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298823A1;0734;798601\",\"rsmi\":\"Cl[c:19]1[c:13]2[c:11]([I:12])[cH:10][n:9]([S:6]([c:5]3[cH:4][cH:3][c:2]([CH3:1])[cH:29][cH:28]3)(=[O:7])=[O:8])[c:14]2[n:15][c:16]([Cl:17])[n:18]1.[NH2:20][CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1>C1COCCO1.CCCCO.CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[n:9]2[cH:10][c:11]([I:12])[c:13]3[c:14]2[n:15][c:16]([Cl:17])[n:18][c:19]3[NH:20][CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "aey5e1ygum1rmd07z6es6des",
"inchikey": "YWZYDXVYZYWZJP-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)n2cc(I)c3c(NCc4ccccc4)nc(Cl)nc32)cc1"
},
"children": [
{
"id": "cmisc0a78015y7qddho3dip94",
"routeId": "cmisc0a78015w7qddwavg7w8i",
"moleculeId": "nbwq7q7b6ozqg5pgteu0172a",
"parentId": "cmisc0a78015x7qddm3jt7r53",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298823A1;0412;798445\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:22][cH:21]1)(=[O:7])=[O:8].[nH:9]1[cH:10][c:11]([I:12])[c:13]2[c:14]1[n:15][c:16]([Cl:17])[n:18][c:19]2[Cl:20]>CN(C)c1ccncc1.ClCCl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[n:9]2[cH:10][c:11]([I:12])[c:13]3[c:14]2[n:15][c:16]([Cl:17])[n:18][c:19]3[Cl:20])[cH:21][cH:22]1\"}",
"molecule": {
"id": "nbwq7q7b6ozqg5pgteu0172a",
"inchikey": "ATYBQGYSTLWUBH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)nc(Cl)nc32)cc1"
},
"children": [
{
"id": "cmisc0a7801607qddxsq1j244",
"routeId": "cmisc0a78015w7qddwavg7w8i",
"moleculeId": "s7gwgfkxy5fx0fhiv5o2l85y",
"parentId": "cmisc0a78015y7qddho3dip94",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s7gwgfkxy5fx0fhiv5o2l85y",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"children": []
},
{
"id": "cmisc0a7801617qddprvfrysk",
"routeId": "cmisc0a78015w7qddwavg7w8i",
"moleculeId": "y2mcvv2h8r1jdd730csnuliv",
"parentId": "cmisc0a78015y7qddho3dip94",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298823A1;0411;798444\",\"rsmi\":\"O=C1CCC(=O)N1[I:7].[Cl:1][c:2]1[n:3][c:4]2[c:5]([cH:6][cH:8][nH:9]2)[c:10]([Cl:11])[n:12]1>ClCCl>[Cl:1][c:2]1[n:3][c:4]2[c:5]([c:6]([I:7])[cH:8][nH:9]2)[c:10]([Cl:11])[n:12]1\"}",
"molecule": {
"id": "y2mcvv2h8r1jdd730csnuliv",
"inchikey": "RIRSSBIXHXMTLS-UHFFFAOYSA-N",
"smiles": "Clc1nc(Cl)c2c(I)c[nH]c2n1"
},
"children": [
{
"id": "cmisc0a7801627qdduesxj4cl",
"routeId": "cmisc0a78015w7qddwavg7w8i",
"moleculeId": "q29y0fmnbhfhmvjhc32844u2",
"parentId": "cmisc0a7801617qddprvfrysk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q29y0fmnbhfhmvjhc32844u2",
"inchikey": "GHXBPCSSQOKKGB-UHFFFAOYSA-N",
"smiles": "Clc1nc(Cl)c2cc[nH]c2n1"
},
"children": []
},
{
"id": "cmisc0a7901637qddbs3qn9ji",
"routeId": "cmisc0a78015w7qddwavg7w8i",
"moleculeId": "dndux6eniva25g9lmb531lmq",
"parentId": "cmisc0a7801617qddprvfrysk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dndux6eniva25g9lmb531lmq",
"inchikey": "LQZMLBORDGWNPD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1I"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a78015z7qddr7c7y3h2",
"routeId": "cmisc0a78015w7qddwavg7w8i",
"moleculeId": "tmnf7i18gxsxssjvvebn0q43",
"parentId": "cmisc0a78015x7qddm3jt7r53",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tmnf7i18gxsxssjvvebn0q43",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"children": []
}
]
}
}