Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1ccccc1
InChiKey
IVVTVXOZSFSJEI-UHFFFAOYSA-N
Route Content Hash
30d66d7f68f041b6a011f18f6ee4d73db25fb835433978c2f7123161be694cdc
Route Signature
45f50c8eae80493b979a3edb79d0da29741ec75ad894ac91c3b49fe3df97fa0f
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc007z024k19dd1iw06crn",
"signature": "45f50c8eae80493b979a3edb79d0da29741ec75ad894ac91c3b49fe3df97fa0f",
"contentHash": "30d66d7f68f041b6a011f18f6ee4d73db25fb835433978c2f7123161be694cdc",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc007z024j19ddcmmgl63v",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02849",
"moleculeId": "goeaf9209uzrik8e72jjqso5",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "goeaf9209uzrik8e72jjqso5",
"inchikey": "IVVTVXOZSFSJEI-UHFFFAOYSA-N",
"smiles": "Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0081024l19ddlsk6h787",
"routeId": "cmisc007z024k19dd1iw06crn",
"moleculeId": "goeaf9209uzrik8e72jjqso5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08063084B2;1002;1132019\",\"rsmi\":\"O[C:4]([c:3]1[c:2]([CH3:1])[n:26][c:15]([N:16]2[CH2:17][CH2:18][N:19]([CH2:20][CH:21]3[CH2:22][CH2:23]3)[C:24]2=[O:25])[s:14]1)=[O:5].[NH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)O>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14][c:15]([N:16]2[CH2:17][CH2:18][N:19]([CH2:20][CH:21]3[CH2:22][CH2:23]3)[C:24]2=[O:25])[n:26]1\"}",
"molecule": {
"id": "goeaf9209uzrik8e72jjqso5",
"inchikey": "IVVTVXOZSFSJEI-UHFFFAOYSA-N",
"smiles": "Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1ccccc1"
},
"children": [
{
"id": "cmisc0081024m19dd3eb7vj9j",
"routeId": "cmisc007z024k19dd1iw06crn",
"moleculeId": "hddi79ghe9d382uczfcxpl81",
"parentId": "cmisc0081024l19ddlsk6h787",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08063084B2;0894;1131967\",\"rsmi\":\"CC[O:6][C:4]([c:3]1[c:2]([CH3:1])[n:19][c:8]([N:9]2[CH2:10][CH2:11][N:12]([CH2:13][CH:14]3[CH2:15][CH2:16]3)[C:17]2=[O:18])[s:7]1)=[O:5]>CCOC(=O)c1sc(N2CCN(c3ccccc3)C2=O)nc1C>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[s:7][c:8]([N:9]2[CH2:10][CH2:11][N:12]([CH2:13][CH:14]3[CH2:15][CH2:16]3)[C:17]2=[O:18])[n:19]1\"}",
"molecule": {
"id": "hddi79ghe9d382uczfcxpl81",
"inchikey": "WBFPRFHXBNHZGL-UHFFFAOYSA-N",
"smiles": "Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)O"
},
"children": [
{
"id": "cmisc0081024o19ddx6qipjbw",
"routeId": "cmisc007z024k19dd1iw06crn",
"moleculeId": "tkuqnip51g3qvqx7p2n8csfy",
"parentId": "cmisc0081024m19dd3eb7vj9j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08063084B2;1066;1132051\",\"rsmi\":\"Br[CH2:15][CH:16]1[CH2:17][CH2:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][NH:14][C:19]2=[O:20])[s:21]1>CC(C)=O.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)O.I.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][N:14]([CH2:15][CH:16]3[CH2:17][CH2:18]3)[C:19]2=[O:20])[s:21]1\"}",
"molecule": {
"id": "tkuqnip51g3qvqx7p2n8csfy",
"inchikey": "ZOCRJLXROXCFDD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(N2CCN(CC3CC3)C2=O)nc1C"
},
"children": [
{
"id": "cmisc0081024p19dd1zu41q9j",
"routeId": "cmisc007z024k19dd1iw06crn",
"moleculeId": "maz641tyst5liob4bj9aiqf7",
"parentId": "cmisc0081024o19ddx6qipjbw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "maz641tyst5liob4bj9aiqf7",
"inchikey": "AEILLAXRDHDKDY-UHFFFAOYSA-N",
"smiles": "BrCC1CC1"
},
"children": []
},
{
"id": "cmisc0081024q19dduayhvu2s",
"routeId": "cmisc007z024k19dd1iw06crn",
"moleculeId": "kxkk7pahjld8tfeeas831nnt",
"parentId": "cmisc0081024o19ddx6qipjbw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08063084B2;0844;1131944\",\"rsmi\":\"Cl[CH2:12][CH2:13][N:14]=[C:15]=[O:16].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([NH2:11])[s:17]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)O.I.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][NH:14][C:15]2=[O:16])[s:17]1\"}",
"molecule": {
"id": "kxkk7pahjld8tfeeas831nnt",
"inchikey": "DKAUQWJNSZRYMD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(N2CCNC2=O)nc1C"
},
"children": [
{
"id": "cmisc0082024r19ddvgciih91",
"routeId": "cmisc007z024k19dd1iw06crn",
"moleculeId": "umuvkjqfiunl88iocqtcnsy5",
"parentId": "cmisc0081024q19dduayhvu2s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "umuvkjqfiunl88iocqtcnsy5",
"inchikey": "WZHUPCREDVWLKC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(=N)[nH]c1C"
},
"children": []
},
{
"id": "cmisc0082024s19ddudu4x3be",
"routeId": "cmisc007z024k19dd1iw06crn",
"moleculeId": "xds4yowjbcsgyirzw04e580l",
"parentId": "cmisc0081024q19dduayhvu2s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xds4yowjbcsgyirzw04e580l",
"inchikey": "BCMYXYHEMGPZJN-UHFFFAOYSA-N",
"smiles": "O=C=NCCCl"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0081024n19ddm629p5n9",
"routeId": "cmisc007z024k19dd1iw06crn",
"moleculeId": "tmnf7i18gxsxssjvvebn0q43",
"parentId": "cmisc0081024l19ddlsk6h787",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tmnf7i18gxsxssjvvebn0q43",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"children": []
}
]
}
}