Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)C2)nc1CC
InChiKey
NGIWSQJVKGFVTB-UHFFFAOYSA-N
Route Content Hash
d1a7a808a6f5f55dc5cfde3af2db5f95bf1df9a26b174f33812f060cc953e03a
Route Signature
bc5abcbfa5778d4f9184a40e21c5d8666249c0807dee4328c08a28ff642317f1
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00bl02j719ddavas8l6u",
"signature": "bc5abcbfa5778d4f9184a40e21c5d8666249c0807dee4328c08a28ff642317f1",
"contentHash": "d1a7a808a6f5f55dc5cfde3af2db5f95bf1df9a26b174f33812f060cc953e03a",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00bl02j619ddlalidu2i",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00926",
"moleculeId": "gn8yq43ke2kt8awzgyofggp8",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "gn8yq43ke2kt8awzgyofggp8",
"inchikey": "NGIWSQJVKGFVTB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)C2)nc1CC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00bm02j819ddu8hb6gwv",
"routeId": "cmisc00bl02j719ddavas8l6u",
"moleculeId": "gn8yq43ke2kt8awzgyofggp8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080176827A1;0553;594436\",\"rsmi\":\"O[C:15]([CH:14]1[CH2:13][N:12]([c:11]2[n:10][c:7]([CH2:8][CH3:9])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:34][c:31]2[C:32]#[N:33])[CH2:30]1)=[O:16].[NH2:17][S:18](=[O:19])(=[O:20])[CH2:21][c:22]1[c:23]([F:24])[cH:25][c:26]([F:27])[cH:28][cH:29]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][CH3:9])[n:10][c:11]([N:12]2[CH2:13][CH:14]([C:15](=[O:16])[NH:17][S:18](=[O:19])(=[O:20])[CH2:21][c:22]3[c:23]([F:24])[cH:25][c:26]([F:27])[cH:28][cH:29]3)[CH2:30]2)[c:31]([C:32]#[N:33])[cH:34]1\"}",
"molecule": {
"id": "gn8yq43ke2kt8awzgyofggp8",
"inchikey": "NGIWSQJVKGFVTB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)C2)nc1CC"
},
"children": [
{
"id": "cmisc00bm02j919dd0r39l4lw",
"routeId": "cmisc00bl02j719ddavas8l6u",
"moleculeId": "pgvn8gxh06evrkeidyms8a05",
"parentId": "cmisc00bm02j819ddu8hb6gwv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080176827A1;0499;594422\",\"rsmi\":\"Cl[c:11]1[n:10][c:7]([CH2:8][CH3:9])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:22][c:19]1[C:20]#[N:21].[NH:12]1[CH2:13][CH:14]([C:15](=[O:16])[OH:17])[CH2:18]1>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][CH3:9])[n:10][c:11]([N:12]2[CH2:13][CH:14]([C:15](=[O:16])[OH:17])[CH2:18]2)[c:19]([C:20]#[N:21])[cH:22]1\"}",
"molecule": {
"id": "pgvn8gxh06evrkeidyms8a05",
"inchikey": "HEDKSEWNIRNVBQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c(N2CC(C(=O)O)C2)nc1CC"
},
"children": [
{
"id": "cmisc00bm02jb19ddm9psmpit",
"routeId": "cmisc00bl02j719ddavas8l6u",
"moleculeId": "tl3aya7ocdqgf2a1fu1ccg3f",
"parentId": "cmisc00bm02j919dd0r39l4lw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080176827A1;0496;594421\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:12].O=[c:11]1[nH:10][c:7]([CH2:8][CH3:9])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:16][c:13]1[C:14]#[N:15]>O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][CH3:9])[n:10][c:11]([Cl:12])[c:13]([C:14]#[N:15])[cH:16]1\"}",
"molecule": {
"id": "tl3aya7ocdqgf2a1fu1ccg3f",
"inchikey": "IFSOLLFFMRIWBX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c(Cl)nc1CC"
},
"children": [
{
"id": "cmisc00bn02jd19ddajggykkx",
"routeId": "cmisc00bl02j719ddavas8l6u",
"moleculeId": "d55hfrusfkqfagc6yiim22rs",
"parentId": "cmisc00bm02jb19ddm9psmpit",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080176827A1;0493;594420\",\"rsmi\":\"CN(C)[CH:16]=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[C:7](=O)[CH2:8][CH3:9].[NH2:10][C:11](=[O:12])[CH2:13][C:14]#[N:15]>C1CCOC1.Cl.O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][CH3:9])[nH:10][c:11](=[O:12])[c:13]([C:14]#[N:15])[cH:16]1\"}",
"molecule": {
"id": "d55hfrusfkqfagc6yiim22rs",
"inchikey": "DAGSXFPUYJKEMH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c(=O)[nH]c1CC"
},
"children": [
{
"id": "cmisc00bn02jf19dd3ptkzdif",
"routeId": "cmisc00bl02j719ddavas8l6u",
"moleculeId": "vhs5x9fb2jtvcc7zkm9uzvp5",
"parentId": "cmisc00bn02jd19ddajggykkx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080176827A1;0491;594419\",\"rsmi\":\"CO[CH:7](OC)[N:8]([CH3:9])[CH3:10].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:11](=[O:12])[CH2:13][CH3:14]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[CH:7][N:8]([CH3:9])[CH3:10])[C:11](=[O:12])[CH2:13][CH3:14]\"}",
"molecule": {
"id": "vhs5x9fb2jtvcc7zkm9uzvp5",
"inchikey": "AFECQUUSJNXMNL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=CN(C)C)C(=O)CC"
},
"children": [
{
"id": "cmisc00bn02jh19ddxr422d0y",
"routeId": "cmisc00bl02j719ddavas8l6u",
"moleculeId": "dbn7fpaj7k33dns8edjy53zm",
"parentId": "cmisc00bn02jf19dd3ptkzdif",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dbn7fpaj7k33dns8edjy53zm",
"inchikey": "UDRCONFHWYGWFI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)CC"
},
"children": []
},
{
"id": "cmisc00bn02ji19dd0nsncn7s",
"routeId": "cmisc00bl02j719ddavas8l6u",
"moleculeId": "ouf7t006grc5jgf4x0vheo9r",
"parentId": "cmisc00bn02jf19dd3ptkzdif",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ouf7t006grc5jgf4x0vheo9r",
"inchikey": "ZSXGLVDWWRXATF-UHFFFAOYSA-N",
"smiles": "COC(OC)N(C)C"
},
"children": []
}
]
},
{
"id": "cmisc00bn02jg19ddvczkc44v",
"routeId": "cmisc00bl02j719ddavas8l6u",
"moleculeId": "hgbk9o5u9p2a2lqohk3z8td5",
"parentId": "cmisc00bn02jd19ddajggykkx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hgbk9o5u9p2a2lqohk3z8td5",
"inchikey": "DGJMPUGMZIKDRO-UHFFFAOYSA-N",
"smiles": "N#CCC(=N)O"
},
"children": []
}
]
},
{
"id": "cmisc00bn02je19ddzf9vqmwa",
"routeId": "cmisc00bl02j719ddavas8l6u",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc00bm02jb19ddm9psmpit",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc00bn02jc19dd7685mo8r",
"routeId": "cmisc00bl02j719ddavas8l6u",
"moleculeId": "z41k5ay1jmi5ig9gqg574qry",
"parentId": "cmisc00bm02j919dd0r39l4lw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z41k5ay1jmi5ig9gqg574qry",
"inchikey": "GFZWHAAOIVMHOI-UHFFFAOYSA-N",
"smiles": "O=C(O)C1CNC1"
},
"children": []
}
]
},
{
"id": "cmisc00bm02ja19ddmeenuz2g",
"routeId": "cmisc00bl02j719ddavas8l6u",
"moleculeId": "qkb6jlpeup81gmfwgqygp59j",
"parentId": "cmisc00bm02j819ddu8hb6gwv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qkb6jlpeup81gmfwgqygp59j",
"inchikey": "FBBNILYZNGQNAM-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)Cc1ccc(F)cc1F"
},
"children": []
}
]
}
}