Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NS(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)c1ccc(C#CC(O)(C2CC2)C2CC2)cc1
InChiKey
AXPIWNXMGUACOS-UHFFFAOYSA-N
Route Content Hash
9f5f1565cd342b122f1c88804c033fba9c9445376939de90fa5042d257084075
Route Signature
e98db3bcd4d22fcff31ffcdaaf5dea6fe53f9fe69141bde3a09863013f9f03a9
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwnv000lzfdd7t12aen7",
"signature": "e98db3bcd4d22fcff31ffcdaaf5dea6fe53f9fe69141bde3a09863013f9f03a9",
"contentHash": "9f5f1565cd342b122f1c88804c033fba9c9445376939de90fa5042d257084075",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwnv000kzfdde8ami98e",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-04354",
"moleculeId": "sotiq57lmev6h8urauoi5mhl",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "sotiq57lmev6h8urauoi5mhl",
"inchikey": "AXPIWNXMGUACOS-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)c1ccc(C#CC(O)(C2CC2)C2CC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwny000mzfddi87rmed1",
"routeId": "cmisbzwnv000lzfdd7t12aen7",
"moleculeId": "sotiq57lmev6h8urauoi5mhl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100292279A1;0337;975080\",\"rsmi\":\"I[c:16]1[cH:15][cH:14][c:13]([C:11]([NH:10][S:7]([c:6]2[c:5]([S:2]([NH2:1])(=[O:3])=[O:4])[cH:32][cH:31][cH:30][cH:29]2)(=[O:8])=[O:9])=[O:12])[cH:28][cH:27]1.[CH:17]#[C:18][C:19]([OH:20])([CH:21]1[CH2:22][CH2:23]1)[CH:24]1[CH2:25][CH2:26]1>CCN(CC)CC.CCOC(C)=O.CN(C)C=O.O.[Cu]I.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([S:7](=[O:8])(=[O:9])[NH:10][C:11](=[O:12])[c:13]2[cH:14][cH:15][c:16]([C:17]#[C:18][C:19]([OH:20])([CH:21]3[CH2:22][CH2:23]3)[CH:24]3[CH2:25][CH2:26]3)[cH:27][cH:28]2)[cH:29][cH:30][cH:31][cH:32]1\"}",
"molecule": {
"id": "sotiq57lmev6h8urauoi5mhl",
"inchikey": "AXPIWNXMGUACOS-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)c1ccc(C#CC(O)(C2CC2)C2CC2)cc1"
},
"children": [
{
"id": "cmisbzwny000nzfddyvzri4dx",
"routeId": "cmisbzwnv000lzfdd7t12aen7",
"moleculeId": "jqeoyim3c6iyi9k77oad2x06",
"parentId": "cmisbzwny000mzfddi87rmed1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100292279A1;0339;975081\",\"rsmi\":\"Br[Mg][C:2]#[CH:1].[C:3](=[O:4])([CH:5]1[CH2:6][CH2:7]1)[CH:8]1[CH2:9][CH2:10]1>CCOCC.Cl.Cl.N>[CH:1]#[C:2][C:3]([OH:4])([CH:5]1[CH2:6][CH2:7]1)[CH:8]1[CH2:9][CH2:10]1\"}",
"molecule": {
"id": "jqeoyim3c6iyi9k77oad2x06",
"inchikey": "OXBOSLIINGKALV-UHFFFAOYSA-N",
"smiles": "C#CC(O)(C1CC1)C1CC1"
},
"children": [
{
"id": "cmisbzwnz000pzfddb2sd40m9",
"routeId": "cmisbzwnv000lzfdd7t12aen7",
"moleculeId": "xtyunlb0nw07k9wgvvn712zc",
"parentId": "cmisbzwny000nzfddyvzri4dx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xtyunlb0nw07k9wgvvn712zc",
"inchikey": "HUGJUYPSXULVQQ-UHFFFAOYSA-M",
"smiles": "C#[C][Mg][Br]"
},
"children": []
},
{
"id": "cmisbzwnz000qzfddu1mkta8v",
"routeId": "cmisbzwnv000lzfdd7t12aen7",
"moleculeId": "oga9jv1b8f3aqo9oipwkx5kv",
"parentId": "cmisbzwny000nzfddyvzri4dx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oga9jv1b8f3aqo9oipwkx5kv",
"inchikey": "BIPUHAHGLJKIPK-UHFFFAOYSA-N",
"smiles": "O=C(C1CC1)C1CC1"
},
"children": []
}
]
},
{
"id": "cmisbzwny000ozfddno7c3t3v",
"routeId": "cmisbzwnv000lzfdd7t12aen7",
"moleculeId": "lh1w7letma22ku0ogkdya5x8",
"parentId": "cmisbzwny000mzfddi87rmed1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100292279A1;0341;975082\",\"rsmi\":\"O[C:11](=[O:12])[c:13]1[cH:14][cH:15][c:16]([I:17])[cH:18][cH:19]1.[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([S:7](=[O:8])(=[O:9])[NH2:10])[cH:20][cH:21][cH:22][cH:23]1>CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.CN(C)c1ccncc1.Cl.O>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([S:7](=[O:8])(=[O:9])[NH:10][C:11](=[O:12])[c:13]2[cH:14][cH:15][c:16]([I:17])[cH:18][cH:19]2)[cH:20][cH:21][cH:22][cH:23]1\"}",
"molecule": {
"id": "lh1w7letma22ku0ogkdya5x8",
"inchikey": "SFRATKPIGWACNA-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)c1ccc(I)cc1"
},
"children": [
{
"id": "cmisbzwnz000rzfddu99d5ie4",
"routeId": "cmisbzwnv000lzfdd7t12aen7",
"moleculeId": "lbdi2ywpip9iio611pq0d87u",
"parentId": "cmisbzwny000ozfddno7c3t3v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lbdi2ywpip9iio611pq0d87u",
"inchikey": "VJDZMZAZDFKMSV-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1ccccc1S(N)(=O)=O"
},
"children": []
},
{
"id": "cmisbzwnz000szfddefezc72g",
"routeId": "cmisbzwnv000lzfdd7t12aen7",
"moleculeId": "emvhq8nm2u6jkwxb6jeodp6y",
"parentId": "cmisbzwny000ozfddno7c3t3v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "emvhq8nm2u6jkwxb6jeodp6y",
"inchikey": "GHICCUXQJBDNRN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(I)cc1"
},
"children": []
}
]
}
]
}
}