Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C#N)cc1NC(=O)CN1C[C@@H](C)N(S(=O)(=O)c2cccc(C#N)c2)[C@@H](C)C1
InChiKey
FFHJZGMGUJQGON-HDICACEKSA-N
Route Content Hash
2dc36cfb109fd4da09a6050c0d468a7291c52bcab78bd0bf48891d3ad5110563
Route Signature
005d458fef31f032eccf11c004d69210e6ed06c6a96a93d3dcf3ca9ab349f4dc
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwt900i5zfddssi2bn2g",
"signature": "005d458fef31f032eccf11c004d69210e6ed06c6a96a93d3dcf3ca9ab349f4dc",
"contentHash": "2dc36cfb109fd4da09a6050c0d468a7291c52bcab78bd0bf48891d3ad5110563",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0frs00j3bodd75v4e3j8",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-08737",
"moleculeId": "w45ii39wn3r3s4uac1qvhqbd",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "w45ii39wn3r3s4uac1qvhqbd",
"inchikey": "FFHJZGMGUJQGON-HDICACEKSA-N",
"smiles": "Cc1ccc(C#N)cc1NC(=O)CN1C[C@@H](C)N(S(=O)(=O)c2cccc(C#N)c2)[C@@H](C)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwt900i6zfdd3n340qgy",
"routeId": "cmisbzwt900i5zfddssi2bn2g",
"moleculeId": "w45ii39wn3r3s4uac1qvhqbd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030013721A1;0900;56848\",\"rsmi\":\"Cl[CH2:7][C:5]([NH:4][c:3]1[c:2]([CH3:1])[cH:32][cH:31][c:28]([C:29]#[N:30])[cH:27]1)=[O:6].[NH:8]1[CH2:9][C@@H:10]([CH3:11])[N:12]([S:13](=[O:14])(=[O:15])[c:16]2[cH:17][c:18]([C:19]#[N:20])[cH:21][cH:22][cH:23]2)[C@@H:24]([CH3:25])[CH2:26]1>>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[CH2:7][N:8]2[CH2:9][C@H:10]([CH3:11])[N:12]([S:13](=[O:14])(=[O:15])[c:16]3[cH:17][c:18]([C:19]#[N:20])[cH:21][cH:22][cH:23]3)[C@H:24]([CH3:25])[CH2:26]2)[cH:27][c:28]([C:29]#[N:30])[cH:31][cH:32]1\"}",
"molecule": {
"id": "w45ii39wn3r3s4uac1qvhqbd",
"inchikey": "FFHJZGMGUJQGON-HDICACEKSA-N",
"smiles": "Cc1ccc(C#N)cc1NC(=O)CN1C[C@@H](C)N(S(=O)(=O)c2cccc(C#N)c2)[C@@H](C)C1"
},
"children": [
{
"id": "cmisbzwta00i7zfddulthk3b3",
"routeId": "cmisbzwt900i5zfddssi2bn2g",
"moleculeId": "u9ywjrdgm3gurrzbbazpwupb",
"parentId": "cmisbzwt900i6zfdd3n340qgy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030013721A1;0840;56845\",\"rsmi\":\"c1ccc(C[N:4]2[CH2:3][C@H:2]([CH3:1])[N:8]([S:9](=[O:10])(=[O:11])[c:12]3[cH:13][c:14]([C:15]#[N:16])[cH:17][cH:18][cH:19]3)[C@H:6]([CH3:7])[CH2:5]2)cc1>CC(Cl)OC(=O)Cl.ClCCCl>[CH3:1][C@H:2]1[CH2:3][NH:4][CH2:5][C@@H:6]([CH3:7])[N:8]1[S:9](=[O:10])(=[O:11])[c:12]1[cH:13][c:14]([C:15]#[N:16])[cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "u9ywjrdgm3gurrzbbazpwupb",
"inchikey": "CIKRYXGFFQZKDB-PHIMTYICSA-N",
"smiles": "C[C@@H]1CNC[C@H](C)N1S(=O)(=O)c1cccc(C#N)c1"
},
"children": [
{
"id": "cmisbzwta00i9zfdd0i300noa",
"routeId": "cmisbzwt900i5zfddssi2bn2g",
"moleculeId": "ph4tbn5m2t90a89a8o5qqwmr",
"parentId": "cmisbzwta00i7zfddulthk3b3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030013721A1;0837;56844\",\"rsmi\":\"Cl[S:16](=[O:17])(=[O:18])[c:19]1[cH:20][c:21]([C:22]#[N:23])[cH:24][cH:25][cH:26]1.[CH3:1][C@H:2]1[CH2:3][N:4]([CH2:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[CH2:12][C@@H:13]([CH3:14])[NH:15]1>c1ccncc1>[CH3:1][C@H:2]1[CH2:3][N:4]([CH2:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[CH2:12][C@@H:13]([CH3:14])[N:15]1[S:16](=[O:17])(=[O:18])[c:19]1[cH:20][c:21]([C:22]#[N:23])[cH:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "ph4tbn5m2t90a89a8o5qqwmr",
"inchikey": "CSDFLLMYCOKBGE-CALCHBBNSA-N",
"smiles": "C[C@@H]1CN(Cc2ccccc2)C[C@H](C)N1S(=O)(=O)c1cccc(C#N)c1"
},
"children": [
{
"id": "cmisbzwta00iczfddj4tfv5xo",
"routeId": "cmisbzwt900i5zfddssi2bn2g",
"moleculeId": "i7x68p5grdud8jsxsfz47vkw",
"parentId": "cmisbzwta00i9zfdd0i300noa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i7x68p5grdud8jsxsfz47vkw",
"inchikey": "HTDQGGNOPNSEKT-TXEJJXNPSA-N",
"smiles": "C[C@@H]1CN(Cc2ccccc2)C[C@H](C)N1"
},
"children": []
},
{
"id": "cmisbzwta00idzfdd10dtbjb3",
"routeId": "cmisbzwt900i5zfddssi2bn2g",
"moleculeId": "x58orul2rwhob84jn020krvi",
"parentId": "cmisbzwta00i9zfdd0i300noa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x58orul2rwhob84jn020krvi",
"inchikey": "BHNRGBRMCNHNQD-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(S(=O)(=O)Cl)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwta00i8zfddrstm8ap3",
"routeId": "cmisbzwt900i5zfddssi2bn2g",
"moleculeId": "cg1xvsyvwrq74z5mlamed4zb",
"parentId": "cmisbzwt900i6zfdd3n340qgy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030013721A1;0897;56847\",\"rsmi\":\"Cl[C:5](=[O:6])[CH2:7][Cl:8].[CH3:1][c:2]1[c:3]([NH2:4])[cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]1>>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[CH2:7][Cl:8])[cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "cg1xvsyvwrq74z5mlamed4zb",
"inchikey": "OBRILLGCLVXLCT-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C#N)cc1NC(=O)CCl"
},
"children": [
{
"id": "cmisbzwta00iazfddop99xwdv",
"routeId": "cmisbzwt900i5zfddssi2bn2g",
"moleculeId": "ojbuybhw0mbjl0fc3a0cdmvb",
"parentId": "cmisbzwta00i8zfddrstm8ap3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ojbuybhw0mbjl0fc3a0cdmvb",
"inchikey": "IEWMNQUBZPVSSV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C#N)cc1N"
},
"children": []
},
{
"id": "cmisbzwta00ibzfddova5gjix",
"routeId": "cmisbzwt900i5zfddssi2bn2g",
"moleculeId": "rzmx4bifqkza4crkn9fknokl",
"parentId": "cmisbzwta00i8zfddrstm8ap3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rzmx4bifqkza4crkn9fknokl",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"children": []
}
]
}
]
}
}