Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1ncc2cc(C(=O)NCc3ccc(S(=O)(=O)c4ccccc4)cc3)cnc21
InChiKey
AKYVWUZQBHIZJQ-UHFFFAOYSA-N
Route Content Hash
8e09b8d9de610268a662f2db07639332ba9fcc7e38e785bb602b4b80f81815de
Route Signature
ac94f9829b3548599a7416fe1f7db1104cc569d3d01335b7346a0fc398835e64
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": "cmisbzzzf017q19dd65zwntgt",
"signature": "ac94f9829b3548599a7416fe1f7db1104cc569d3d01335b7346a0fc398835e64",
"contentHash": "8e09b8d9de610268a662f2db07639332ba9fcc7e38e785bb602b4b80f81815de",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzzf017p19dd97vz4do9",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04342",
"moleculeId": "nimo813mryt81e1z52oangrt",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nimo813mryt81e1z52oangrt",
"inchikey": "AKYVWUZQBHIZJQ-UHFFFAOYSA-N",
"smiles": "Cn1ncc2cc(C(=O)NCc3ccc(S(=O)(=O)c4ccccc4)cc3)cnc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzzg017r19ddrvmg8dqc",
"routeId": "cmisbzzzf017q19dd65zwntgt",
"moleculeId": "nimo813mryt81e1z52oangrt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140294805A1;0631;1590334\",\"rsmi\":\"I[CH3:1].[nH:2]1[n:3][cH:4][c:5]2[cH:6][c:7]([C:8](=[O:9])[NH:10][CH2:11][c:12]3[cH:13][cH:14][c:15]([S:16](=[O:17])(=[O:18])[c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[cH:25][cH:26]3)[cH:27][n:28][c:29]12>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][n:2]1[n:3][cH:4][c:5]2[cH:6][c:7]([C:8](=[O:9])[NH:10][CH2:11][c:12]3[cH:13][cH:14][c:15]([S:16](=[O:17])(=[O:18])[c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[cH:25][cH:26]3)[cH:27][n:28][c:29]12\"}",
"molecule": {
"id": "nimo813mryt81e1z52oangrt",
"inchikey": "AKYVWUZQBHIZJQ-UHFFFAOYSA-N",
"smiles": "Cn1ncc2cc(C(=O)NCc3ccc(S(=O)(=O)c4ccccc4)cc3)cnc21"
},
"children": [
{
"id": "cmisbzzzg017s19ddqg865su3",
"routeId": "cmisbzzzf017q19dd65zwntgt",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzzzg017r19ddrvmg8dqc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisbzzzg017t19ddnjhw6de3",
"routeId": "cmisbzzzf017q19dd65zwntgt",
"moleculeId": "ow5vgmgildsbqs7gx4hd944o",
"parentId": "cmisbzzzg017r19ddrvmg8dqc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140294805A1;0679;1590345\",\"rsmi\":\"O[C:2](=[O:1])[c:20]1[cH:21][n:22][c:23]2[nH:24][n:25][cH:26][c:27]2[cH:28]1.[NH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([S:9](=[O:10])(=[O:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([S:9](=[O:10])(=[O:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1)[c:20]1[cH:21][n:22][c:23]2[nH:24][n:25][cH:26][c:27]2[cH:28]1\"}",
"molecule": {
"id": "ow5vgmgildsbqs7gx4hd944o",
"inchikey": "GSOKXULJBKNHLF-UHFFFAOYSA-N",
"smiles": "O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cnc2[nH]ncc2c1"
},
"children": [
{
"id": "cmisbzzzg017u19dda74tmrpa",
"routeId": "cmisbzzzf017q19dd65zwntgt",
"moleculeId": "d2gdt0q921yp0mezb24us4m4",
"parentId": "cmisbzzzg017t19ddnjhw6de3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140294805A1;0596;1590329\",\"rsmi\":\"[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1>CO.N.[Ni]>[NH2:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "d2gdt0q921yp0mezb24us4m4",
"inchikey": "MTVXOTIZNSJKIY-UHFFFAOYSA-N",
"smiles": "NCc1ccc(S(=O)(=O)c2ccccc2)cc1"
},
"children": [
{
"id": "cmisbzzzg017w19ddrs6ssco6",
"routeId": "cmisbzzzf017q19dd65zwntgt",
"moleculeId": "f5mjxpx02qisdtxwnrp9ylgo",
"parentId": "cmisbzzzg017u19dda74tmrpa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f5mjxpx02qisdtxwnrp9ylgo",
"inchikey": "LJGXGJNDLQYPQK-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(S(=O)(=O)c2ccccc2)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzzzg017v19dds9hpe3d6",
"routeId": "cmisbzzzf017q19dd65zwntgt",
"moleculeId": "b3svvt3yoxpfk48dpvohf2ej",
"parentId": "cmisbzzzg017t19ddnjhw6de3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3svvt3yoxpfk48dpvohf2ej",
"inchikey": "DRCBQOFOFJGWGA-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cnc2[nH]ncc2c1"
},
"children": []
}
]
}
]
}
}